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clean up whitespaces

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This commit is contained in:
Daniel Queteschiner
2019-09-18 21:06:16 +02:00
parent 7fb0161ca8
commit 4531711ed8
21 changed files with 182 additions and 182 deletions
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6
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/CO
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@ -38,13 +38,13 @@ boundaryField
inlet inlet
{ {
type fixedValue; type fixedValue;
value uniform 0.3101580355; value uniform 0.3101580355;
} }
outlet outlet
{ {
type zeroGradient; type zeroGradient;
} }
} }

6
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/CO2
View File

@ -38,13 +38,13 @@ boundaryField
inlet inlet
{ {
type fixedValue; type fixedValue;
value uniform 0.0649770565; value uniform 0.0649770565;
} }
outlet outlet
{ {
type zeroGradient; type zeroGradient;
} }
} }

6
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/H2
View File

@ -38,13 +38,13 @@ boundaryField
inlet inlet
{ {
type fixedValue; type fixedValue;
value uniform 0.0044735397; value uniform 0.0044735397;
} }
outlet outlet
{ {
type zeroGradient; type zeroGradient;
} }
} }

4
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/H2O
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@ -38,12 +38,12 @@ boundaryField
inlet inlet
{ {
type zeroGradient; type zeroGradient;
} }
outlet outlet
{ {
type zeroGradient; type zeroGradient;
} }
} }

2
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/N2
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@ -39,7 +39,7 @@ boundaryField
inlet inlet
{ {
type fixedValue; type fixedValue;
value uniform 0.6203913683; value uniform 0.6203913683;
} }
outlet outlet

2
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/T
View File

@ -39,7 +39,7 @@ boundaryField
inlet inlet
{ {
type fixedValue; type fixedValue;
value uniform 1223.15; value uniform 1223.15;
} }
outlet outlet

6
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/U
View File

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

2
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/p
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@ -17,7 +17,7 @@ FoamFile
dimensions [1 -1 -2 0 0 0 0]; dimensions [1 -1 -2 0 0 0 0];
internalField uniform 101325; internalField uniform 101325;
boundaryField boundaryField
{ {

2
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/p.org
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@ -17,7 +17,7 @@ FoamFile
dimensions [1 -1 -2 0 0 0 0]; dimensions [1 -1 -2 0 0 0 0];
internalField uniform 101325; internalField uniform 101325;
boundaryField boundaryField
{ {

2
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/rho
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@ -16,7 +16,7 @@ FoamFile
dimensions [1 -3 0 0 0 0 0]; dimensions [1 -3 0 0 0 0 0];
internalField uniform 1.2415; // [for 33CO 3H2 4CO2 60N2]; internalField uniform 1.2415; // [for 33CO 3H2 4CO2 60N2];
boundaryField boundaryField
{ {

2
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/voidfraction
View File

@ -39,7 +39,7 @@ boundaryField
inlet inlet
{ {
type fixedValue; type fixedValue;
value $internalField; value $internalField;
} }
outlet outlet

4
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/constant/combustionProperties
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@ -15,12 +15,12 @@ FoamFile
} }
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
combustionModel noCombustion<rhoThermoCombustion>; //PaSR<rhoChemistryCombustion>; //PaSR<psiChemistryCombustion>; combustionModel noCombustion<rhoThermoCombustion>;
active false; //true; active false; //true;
noCombustionCoeffs noCombustionCoeffs
{ {
} }

35
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/constant/couplingProperties
View File

@ -32,7 +32,7 @@ couplingInterval 50;
voidFractionModel divided;//centre;// voidFractionModel divided;//centre;//
locateModel engine; //turboEngineM2M;// locateModel engine;//turboEngineM2M;//
meshMotionModel noMeshMotion; meshMotionModel noMeshMotion;
@ -46,9 +46,9 @@ dataExchangeModel twoWayMPI;//twoWayM2M;//twoWayFiles;//oneWayVTK;//
averagingModel dilute; //dense;//// averagingModel dilute; //dense;////
clockModel off;//standardClock;//off; clockModel off;//standardClock;
smoothingModel off;// localPSizeDiffSmoothing;// constDiffSmoothing; // smoothingModel off;//localPSizeDiffSmoothing;// constDiffSmoothing; //
forceModels forceModels
( (
@ -59,13 +59,13 @@ forceModels
energyModels energyModels
( (
heatTransferGunn heatTransferGunn
reactionHeat reactionHeat
); );
thermCondModel SyamlalThermCond; thermCondModel SyamlalThermCond;
chemistryModels chemistryModels
( (
species species
diffusionCoefficients diffusionCoefficients
@ -85,7 +85,7 @@ turbulenceModelType "turbulenceProperties";//"LESProperties";//
reactionHeatProps reactionHeatProps
{ {
reactionHeatName "reactionHeat"; reactionHeatName "reactionHeat";
verbose false; verbose false;
} }
heatTransferGunnProps heatTransferGunnProps
@ -119,8 +119,8 @@ diffusionCoefficientsProps
massTransferCoeffProps massTransferCoeffProps
{ {
verbose false; verbose false;
interpolation false; interpolation false;
} }
reactantPerParticleProps reactantPerParticleProps
@ -130,8 +130,8 @@ reactantPerParticleProps
SyamlalThermCondProps SyamlalThermCondProps
{ {
voidfractionFieldName "voidfraction"; voidfractionFieldName "voidfraction";
rhoFieldName "rho"; rhoFieldName "rho";
} }
LaEuScalarTempProps LaEuScalarTempProps
@ -150,7 +150,7 @@ localPSizeDiffSmoothingProps
lowerLimit 0.1; lowerLimit 0.1;
upperLimit 1e10; upperLimit 1e10;
dSmoothingLength 1.5e-3; dSmoothingLength 1.5e-3;
Csmoothing 1.0; Csmoothing 1.0;
} }
constDiffSmoothingProps constDiffSmoothingProps
@ -214,11 +214,8 @@ GidaspowDragProps
velFieldName "U"; velFieldName "U";
granVelFieldName "Us"; granVelFieldName "Us";
voidfractionFieldName "voidfraction"; voidfractionFieldName "voidfraction";
interpolation true; //interpolation is on interpolation true;
phi 1; phi 1;
//implForceDEM true;
//implForceDEMaccumulated true;
//explicitCorr true;
} }
BeetstraDragProps BeetstraDragProps
@ -228,8 +225,8 @@ BeetstraDragProps
gravityFieldName "g"; gravityFieldName "g";
voidfractionFieldName "voidfraction"; voidfractionFieldName "voidfraction";
interpolation false; interpolation false;
useFilteredDragModel ; useFilteredDragModel;
useParcelSizeDependentFilteredDrag ; useParcelSizeDependentFilteredDrag;
rhoP 4630.; rhoP 4630.;
dPrim 0.00022; dPrim 0.00022;
rho 1.58; rho 1.58;

12
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/constant/thermophysicalProperties
View File

@ -17,12 +17,12 @@ FoamFile
thermoType thermoType
{ {
type heRhoThermo; //hePsiThermo; // type heRhoThermo;
mixture reactingMixture; //species and reactions are listed in chemistry file 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 transport const; //sutherland; //calcualtes viscosity as a function of temperature from Stuherland coefficient As and Ts
thermo hConst; //janaf; thermo hConst; //janaf;
equationOfState perfectGas; equationOfState perfectGas;
energy sensibleInternalEnergy; //sensibleEnthalpy; //uses enthaly in the solution energy sensibleInternalEnergy;
specie specie; specie specie;
} }
@ -32,6 +32,6 @@ foamChemistryThermoFile "$casePath/CFD/constant/foam.dat";
foamChemistryFile "$casePath/CFD/constant/foam.inp"; foamChemistryFile "$casePath/CFD/constant/foam.inp";
inertSpecie N2; inertSpecie N2;
// ************************************************************************* // // ************************************************************************* //

8
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/constant/transportProperties
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@ -17,15 +17,15 @@ FoamFile
transportModel Newtonian; transportModel Newtonian;
nu nu [ 0 2 -1 0 0 0 0 ] 1.4117e-05; // kinematic viscosity of gas mixture 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 ] 0.0507; // 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 ] 1118.15; // comes from energy model
// ******* Non-Newtonian transport properties ************************ // // ******* Non-Newtonian transport properties ************************ //
/*CrossPowerLawCoeffs /*CrossPowerLawCoeffs
{ {
nu0 nu0 [ 0 2 -1 0 0 0 0 ] 1e-06; nu0 nu0 [ 0 2 -1 0 0 0 0 ] 1e-06;
nuInf nuInf [ 0 2 -1 0 0 0 0 ] 1e-06; nuInf nuInf [ 0 2 -1 0 0 0 0 ] 1e-06;

89
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/system/controlDict
View File

@ -53,62 +53,65 @@ maxDeltaT 0.1;
// ************************************************************************* // // ************************************************************************* //
libs ( libs
"libfieldFunctionObjects.so" (
); "libfieldFunctionObjects.so"
);
functions functions
{ {
moleFrac moleFrac
{ {
type rhoReactionThermoMoleFractions; type rhoReactionThermoMoleFractions;
} }
probes1 probes1
{ {
type probes; type probes;
functionObjectLibs ("libsampling.so"); functionObjectLibs ("libsampling.so");
#include "probesDict";
#include "probesDict";
} }
fieldMinMax_T fieldMinMax_T
{ {
type fieldMinMax; type fieldMinMax;
libs ("libfieldFunctionObjects.so"); libs ("libfieldFunctionObjects.so");
fields (T); fields (T);
// Report the location of the field extrema // Report the location of the field extrema
location yes; location yes;
// Type of extrema for rank > 0 primitives // Type of extrema for rank > 0 primitives
mode magnitude; // magnitude | component 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;
} }
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 globalMassFrac
{ {
type volRegion; type volRegion;
libs ("libfieldFunctionObjects.so"); libs ("libfieldFunctionObjects.so");
writeControl timeStep;//outputTime; writeControl timeStep;//outputTime;
writeInterval 1; writeInterval 1;
log true; log true;
writeFields false; writeFields false;
regionType all; regionType all;
@ -122,14 +125,14 @@ functions
CO CO
N2 N2
H2O H2O
); );
} }
globalMass globalMass
{ {
type volRegion; type volRegion;
libs ("libfieldFunctionObjects.so"); libs ("libfieldFunctionObjects.so");
writeControl timeStep;//outputTime; writeControl timeStep;//outputTime;
writeInterval 1; writeInterval 1;
log true; log true;
writeFields false; writeFields false;
@ -142,6 +145,6 @@ functions
rho rho
); );
} }
} }
// ************************************************************************* // // ************************************************************************* //

3
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/system/fvOptions
View File

@ -25,6 +25,5 @@ limitedTemperature
Tmin 1200; Tmin 1200;
Tmax 2500; Tmax 2500;
} }
} }

34
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/system/fvSchemes
View File

@ -25,36 +25,36 @@ gradSchemes
default Gauss linear; default Gauss linear;
grad(p) cellMDLimited leastSquares 0.5; grad(p) cellMDLimited leastSquares 0.5;
grad(U) cellMDLimited leastSquares 0.5; //cellLimited Gauss linear 1; // grad(U) cellMDLimited leastSquares 0.5; //cellLimited Gauss linear 1; //
grad(h) cellMDLimited leastSquares 0.5; grad(h) cellMDLimited leastSquares 0.5;
grad(e) cellMDLimited leastSquares 0.5; grad(e) cellMDLimited leastSquares 0.5;
} }
divSchemes divSchemes
{ {
default Gauss linear; default Gauss linear;
div(phi,U) Gauss limitedLinear 1; //Gauss linear; //Gauss limitedLinear 1; // //Gauss limitedLinearV 1; // div(phi,U) Gauss limitedLinear 1; //Gauss linear;
div(phid,p) Gauss limitedLinear 1; //Gauss upwind; //Gauss limitedLinearV 1; div(phid,p) Gauss limitedLinear 1; //Gauss upwind;
div(phi,K) Gauss limitedLinear 1; div(phi,K) Gauss limitedLinear 1;
div(phi,h) Gauss limitedLinear 1; //Gauss upwind; div(phi,h) Gauss limitedLinear 1; //Gauss upwind;
div(phi,k) Gauss limitedLinear 1; //Gauss upwind; div(phi,k) Gauss limitedLinear 1; //Gauss upwind;
div(phi,epsilon) Gauss limitedLinear 1; //Gauss upwind; div(phi,epsilon) Gauss limitedLinear 1; //Gauss upwind;
div(U) Gauss limitedLinear 1; div(U) Gauss limitedLinear 1;
div(phi,Yi_h) Gauss multivariateSelection div(phi,Yi_h) Gauss multivariateSelection
{ {
CO limitedLinear01 1; CO limitedLinear01 1;
H2 limitedLinear01 1; H2 limitedLinear01 1;
N2 limitedLinear01 1; N2 limitedLinear01 1;
H2O limitedLinear01 1; H2O limitedLinear01 1;
CO2 limitedLinear01 1; CO2 limitedLinear01 1;
h limitedLinear 1; h limitedLinear 1;
e limitedLinear 1; e limitedLinear 1;
} }
// div((muEff*dev2(T(grad(U))))) Gauss linear; // div((muEff*dev2(T(grad(U))))) Gauss linear;
div((viscousTerm*dev2(grad(U).T()))) Gauss linear; div((viscousTerm*dev2(grad(U).T()))) Gauss linear;
div((thermo:mu*dev(grad(U).T()))) Gauss linear; div((thermo:mu*dev(grad(U).T()))) Gauss linear;
div((nuEff*dev2(T(grad(U))))) Gauss linear; div((nuEff*dev2(T(grad(U))))) Gauss linear;
div(phi,T) Gauss limitedLinear 1; div(phi,T) Gauss limitedLinear 1;
} }
laplacianSchemes laplacianSchemes

40
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/system/fvSolution
View File

@ -22,7 +22,7 @@ solvers
preconditioner DIC; preconditioner DIC;
tolerance 1e-6; tolerance 1e-6;
relTol 0.01; relTol 0.01;
/*solver GAMG; /*solver GAMG;
tolerance 1e-06; tolerance 1e-06;
relTol 0.01; relTol 0.01;
smoother GaussSeidel; smoother GaussSeidel;
@ -41,27 +41,27 @@ solvers
tolerance 1e-06; tolerance 1e-06;
relTol 0; relTol 0;
} }
"(rho|G)" "(rho|G)"
{ {
solver PCG; solver PCG;
preconditioner DIC; preconditioner DIC;
tolerance 1e-6; tolerance 1e-6;
relTol 0.01; relTol 0.01;
/*solver smoothSolver; /*solver smoothSolver;
smoother symGaussSeidel; smoother symGaussSeidel;
tolerance 1e-6; tolerance 1e-6;
relTol 0.1; relTol 0.1;
nSweeps 3;*/ nSweeps 3;*/
} }
"(rho|G)Final" "(rho|G)Final"
{ {
$rho; $rho;
tolerance 1e-06; tolerance 1e-06;
relTol 0; relTol 0;
} }
"(U|h|e|R|k|epsilon)" "(U|h|e|R|k|epsilon)"
{ {
solver smoothSolver; solver smoothSolver;
@ -76,14 +76,14 @@ solvers
tolerance 1e-05; tolerance 1e-05;
relTol 0; relTol 0;
} }
"(Yi|CO|CO2|H2|H2O|N2)" "(Yi|CO|CO2|H2|H2O|N2)"
{ {
solver smoothSolver; solver smoothSolver;
smoother symGaussSeidel; smoother symGaussSeidel;
tolerance 1e-06; tolerance 1e-06;
relTol 0.01; relTol 0.01;
maxIter 100; maxIter 100;
} }
"(Yi|CO|CO2|H2|H2O|N2)Final" "(Yi|CO|CO2|H2|H2O|N2)Final"
@ -91,9 +91,9 @@ solvers
$Yi; $Yi;
tolerance 1e-06; tolerance 1e-06;
relTol 0; relTol 0;
maxIter 100; maxIter 100;
} }
T T
{ {
solver PBiCG; solver PBiCG;
@ -109,22 +109,22 @@ PIMPLE
nOuterCorrectors 5; nOuterCorrectors 5;
nCorrectors 2; nCorrectors 2;
nNonOrthogonalCorrectors 0; nNonOrthogonalCorrectors 0;
rhoMin rhoMin [ 1 -3 0 0 0 ] 0.4; rhoMin rhoMin [ 1 -3 0 0 0 ] 0.4;
rhoMax rhoMax [ 1 -3 0 0 0 ] 2.0; rhoMax rhoMax [ 1 -3 0 0 0 ] 2.0;
} }
relaxationFactors relaxationFactors
{ {
fields fields
{ {
T 0.5; T 0.5;
"(Yi|CO|CO2|H2|H2O|N2)" 0.6; "(Yi|CO|CO2|H2|H2O|N2)" 0.6;
p 0.6; p 0.6;
} }
equations equations
{ {
".*" 0.8; ".*" 0.8;
"(h|e).*" 0.5; "(h|e).*" 0.5;
} }
} }

6
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/system/probesDict
View File

@ -46,9 +46,9 @@ writeInterval 50;
// Locations to be probed. // Locations to be probed.
probeLocations probeLocations
( (
(7.0 2.5 2.5) (7.0 2.5 2.5)
(8.0 2.5 2.5) (8.0 2.5 2.5)
(1.0 2.5 2.5) (1.0 2.5 2.5)
); );
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //

93
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/DEM/in.liggghts_run
View File

@ -1,4 +1,4 @@
# Pour granular particles into chute container, then induce flow # single particle chemistry test case
log ../DEM/log.liggghts log ../DEM/log.liggghts
thermo_log ../DEM/post/thermo.txt thermo_log ../DEM/post/thermo.txt
@ -42,8 +42,8 @@ fix zwalls1 all wall/gran model hertz tangential history primitive type 1 zp
fix zwalls2 all wall/gran model hertz tangential history primitive type 1 zplane 0.5 fix zwalls2 all wall/gran model hertz tangential history primitive type 1 zplane 0.5
# Thermal properties # Thermal properties
fix ftco all property/global thermalConductivity peratomtype 1.4 fix ftco all property/global thermalConductivity peratomtype 1.4
fix ftca all property/global thermalCapacity peratomtype 3000 fix ftca all property/global thermalCapacity peratomtype 3000
############################################### ###############################################
@ -52,7 +52,7 @@ fix cfd all couple/cfd couple_every 50 mpi
fix cfd2 all couple/cfd/force fix cfd2 all couple/cfd/force
# this one invokes heat transfer calculation, transfers per-particle temperature and adds convective heat flux to particles # 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 fix tconv all couple/cfd/convection T0 1221
# this should invoke chemistry # 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 fix cfd3 all couple/cfd/chemistry n_species 5 species_names H2 H2O CO CO2 N2 n_diff 2 diffusant_names CO H2
@ -65,31 +65,31 @@ fix cfd6 all chem/shrink/core speciesA H2 molMassA 0.00202 speciesC H2O molM
fix k0_CO all property/atom k0_cfd5 vector yes no no 17 25 2700 fix k0_CO all property/atom k0_cfd5 vector yes no no 17 25 2700
fix Ea_CO all property/atom Ea_cfd5 vector yes no no 69488 73674 113859 fix Ea_CO all property/atom Ea_cfd5 vector yes no no 69488 73674 113859
fix k0_H2 all property/atom k0_cfd6 vector yes no no 30 23 160 fix k0_H2 all property/atom k0_cfd6 vector yes no no 30 23 160
fix Ea_H2 all property/atom Ea_cfd6 vector yes no no 63627 71162 92092 fix Ea_H2 all property/atom Ea_cfd6 vector yes no no 63627 71162 92092
# particle porosity/tortuosity/pore diameter # particle porosity/tortuosity/pore diameter
fix porosity all property/atom porosity_ vector yes no no 0.65 0.31 0.16 0.15 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 7e-7 fix pore_diameter all property/global pore_diameter_ scalar 7e-7
# define layer properties # define layer properties
fix LayerRelRadii all property/atom relRadii vector yes no no 1.0 0.998 0.995 0.98 fix LayerRelRadii all property/atom relRadii vector yes no no 1.0 0.998 0.995 0.98
### define fix for mass layer - initial testing # define fix for mass layer - initial testing
fix LayerMasses all property/atom massLayer vector yes no no 0. 0. 0. 0. fix LayerMasses all property/atom massLayer vector yes no no 0. 0. 0. 0.
fix LayerDennsities all property/global density_all vector 7870. 5740. 5170. 5240. fix LayerDennsities all property/global density_all vector 7870. 5740. 5170. 5240.
## define fix for rho_eff and fracRed - initialize as zero # define fix for rho_eff and fracRed - initialize as zero
fix fracRed all property/atom fracRed_all vector yes no no 0. 0. 0. fix 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. fix rhoeff all property/atom rhoeff vector yes no no 0. 0. 0. 0.
############### ###############
# Write data into files for post-processing # Write data into files for post-processing
variable WI equal 10 variable WI equal 10
variable time equal time variable time equal time
variable m1 equal mass[1] variable m1 equal mass[1]
variable rp equal radius[1] variable rp equal radius[1]
variable rho1 equal mass[1]/((4/3)*PI*radius[1]*radius[1]*radius[1]) variable rho1 equal mass[1]/((4/3)*PI*radius[1]*radius[1]*radius[1])
fix printmass all print ${WI} "${time} ${m1} ${rho1} ${rp}" file mass_rho_rad.txt title "#time mass rho rad_par" fix printmass all print ${WI} "${time} ${m1} ${rho1} ${rp}" file mass_rho_rad.txt title "#time mass rho rad_par"
@ -99,79 +99,79 @@ compute KinEn all ke
variable ke_tot equal c_KinEn variable ke_tot equal c_KinEn
# print total kinetic energy # print total kinetic energy
fix printCompute all print ${WI} "${time} ${ke_tot}" file printKE.txt title "#time ke_tot" 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] 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] 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 Ea1 equal f_Ea[1]
variable Ea2 equal f_Ea[2] variable Ea2 equal f_Ea[2]
variable Ea3 equal f_Ea[3] variable Ea3 equal f_Ea[3]
compute k0CO all reduce sum f_k0_CO[1] f_k0_CO[2] f_k0_CO[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] fix k0 all ave/time 1 1 1 c_k0CO[1] c_k0CO[2] c_k0CO[3]
variable k01 equal f_k0[1] variable k01 equal f_k0[1]
variable k02 equal f_k0[2] variable k02 equal f_k0[2]
variable k03 equal f_k0[3] 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" 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 # Print out values affecting chemical reduction into specified folder for given time
# Diffusion Coefficient for CO and H2 # Diffusion Coefficient for CO and H2
compute COdiff all reduce sum f_CO_diffCoeff compute COdiff all reduce sum f_CO_diffCoeff
fix diffField_CO all ave/time 1 1 1 c_COdiff fix diffField_CO all ave/time 1 1 1 c_COdiff
variable CO_diffCo equal f_diffField_CO variable CO_diffCo equal f_diffField_CO
fix printDCoeff all print ${WI} "${time} ${CO_diffCo}" file DiffCoeff.dat title "#time CO_diffCoeff" fix printDCoeff all print ${WI} "${time} ${CO_diffCo}" file DiffCoeff.dat title "#time CO_diffCoeff"
############### ###############
# Specific Resistance terms depending on reacting gases # Specific Resistance terms depending on reacting gases
compute ACOd1 all reduce sum f_Aterm_cfd5[1] f_Aterm_cfd5[2] f_Aterm_cfd5[3] 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] 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_1 equal f_ACOd1[1]
variable a_CO_2 equal f_ACOd1[2] variable a_CO_2 equal f_ACOd1[2]
variable a_CO_3 equal f_ACOd1[3] 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] 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] 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_1 equal f_BCOd1[1]
variable b_CO_2 equal f_BCOd1[2] variable b_CO_2 equal f_BCOd1[2]
variable b_CO_3 equal f_BCOd1[3] variable b_CO_3 equal f_BCOd1[3]
compute MCOd1 all reduce sum f_Massterm_cfd5 compute MCOd1 all reduce sum f_Massterm_cfd5
fix MTCOd1 all ave/time 10 1 10 c_MCOd1 fix MTCOd1 all ave/time 10 1 10 c_MCOd1
variable mt_CO equal f_MTCOd1 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 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 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" 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 fractional reduction for specific diameter ranges as well as total fractional reduction
############### ###############
# print out rate change of mass for gaseous reactant # 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] 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] 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_1 equal f_dmA_val[1]
variable dmdot_2 equal f_dmA_val[2] variable dmdot_2 equal f_dmA_val[2]
variable dmdot_3 equal f_dmA_val[3] 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" 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] 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] 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_1 equal f_dmA_valH2[1]
variable dmdot_H2_2 equal f_dmA_valH2[2] variable dmdot_H2_2 equal f_dmA_valH2[2]
variable dmdot_H2_3 equal f_dmA_valH2[3] 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" 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] 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] 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_1 equal f_fr_d1[1]
variable fr_d1_2 equal f_fr_d1[2] variable fr_d1_2 equal f_fr_d1[2]
variable fr_d1_3 equal f_fr_d1[3] variable fr_d1_3 equal f_fr_d1[3]
@ -179,27 +179,27 @@ variable fr_d1_3 equal f_fr_d1[3]
# Calculate total fractional reduction to be written into the dump file for postProcessing/graphical representation # 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]) 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" 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 ### ## Check Layer Radii and Write them to files ###
compute layerRad1 all reduce sum f_LayerRelRadii[1] compute layerRad1 all reduce sum f_LayerRelRadii[1]
fix redRad1 all ave/time 1 1 1 c_layerRad1 fix redRad1 all ave/time 1 1 1 c_layerRad1
variable rr1 equal f_redRad1 variable rr1 equal f_redRad1
compute layerRad2 all reduce sum f_LayerRelRadii[2] compute layerRad2 all reduce sum f_LayerRelRadii[2]
fix redRad2 all ave/time 1 1 1 c_layerRad2 fix redRad2 all ave/time 1 1 1 c_layerRad2
variable rr2 equal f_redRad2 variable rr2 equal f_redRad2
compute layerRad3 all reduce sum f_LayerRelRadii[3] compute layerRad3 all reduce sum f_LayerRelRadii[3]
fix redRad3 all ave/time 1 1 1 c_layerRad3 fix redRad3 all ave/time 1 1 1 c_layerRad3
variable rr3 equal f_redRad3 variable rr3 equal f_redRad3
compute layerRad4 all reduce sum f_LayerRelRadii[4] compute layerRad4 all reduce sum f_LayerRelRadii[4]
fix redRad4 all ave/time 1 1 1 c_layerRad4 fix redRad4 all ave/time 1 1 1 c_layerRad4
variable rr4 equal f_redRad4 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" fix printRelRadii all print ${WI} "${time} ${rr1} ${rr2} ${rr3} ${rr4}" file relRadii.dat title "#time relRad_1 relRad_2 relRad_3 relRad_4"
############### ###############
# screen output # screen output
@ -209,5 +209,6 @@ thermo 10
thermo_modify lost ignore norm no thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes compute_modify thermo_temp dynamic yes
dump dmp all custom 100 ../DEM/post/dump*.liggghts_run id type x y z vx vy vz fx fy fz radius mass f_fracRed[1] f_fracRed[2] f_fracRed[3] 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
run 1