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Merge branch 'feature/cfdemSolverRhoPimple' of https://github.com/ParticulateFlow/CFDEMcoupling into feature/cfdemSolverRhoPimple

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Thomas Lichtenegger
2017-06-30 10:15:52 +02:00
parent 9b6a643b0d 4a3496a48f
commit 512f28c9a0
7 changed files with 66 additions and 99 deletions
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54
src/lagrangian/cfdemParticle/subModels/chemistryModel/diffusionCoefficients/diffusionCoefficients.C
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@ -67,28 +67,26 @@ diffusionCoefficient::diffusionCoefficient
), ),
// create a list from the Species table in the specified diffusionCoefficient dictionary // create a list from the Species table in the specified diffusionCoefficient dictionary
speciesNames_(specDict_.lookup("species")), speciesNames_(specDict_.lookup("species")),
tempFieldName_(propsDict_.lookup("tempFieldName")), tempFieldName_(propsDict_.lookupOrDefault<word>("tempFieldName","T")),
tempField_(sm.mesh().lookupObject<volScalarField> (tempFieldName_)), tempField_(sm.mesh().lookupObject<volScalarField> (tempFieldName_)),
pressureFieldName_(propsDict_.lookup("pressureFieldName")), pressureFieldName_(propsDict_.lookupOrDefault<word>("pressureFieldName","p")),
P_(sm.mesh().lookupObject<volScalarField>(pressureFieldName_)), P_(sm.mesh().lookupObject<volScalarField>(pressureFieldName_)),
densityFieldName_(propsDict_.lookup("densityFieldName")), densityFieldName_(propsDict_.lookupOrDefault<word>("densityFieldName","rho")),
rho_(sm.mesh().lookupObject<volScalarField> (densityFieldName_)), rho_(sm.mesh().lookupObject<volScalarField> (densityFieldName_)),
totalMoleFieldName_(propsDict_.lookup("totalMoleFieldName")), totalMoleFieldName_(propsDict_.lookupOrDefault<word>("totalMoleFieldName","N")),
// needed to calculate the mixture diffusion coefficient // needed to calculate the mixture diffusion coefficient
// dcoeff is dependent on molar fraction not mass fraction // dcoeff is dependent on molar fraction not mass fraction
N_(sm.mesh().lookupObject<volScalarField>(totalMoleFieldName_)), N_(sm.mesh().lookupObject<volScalarField>(totalMoleFieldName_)),
Y_(speciesNames_.size()), Y_(speciesNames_.size()),
// X_(speciesNames_.size()),
diffusantGasNames_(propsDict_.lookup("diffusantGasNames")), diffusantGasNames_(propsDict_.lookup("diffusantGasNames")),
diffusionCoefficients_(diffusantGasNames_.size(),NULL) diffusionCoefficients_(diffusantGasNames_.size(),NULL),
/* diffusionCoefficientNames_(propsDict_.lookup("diffusionCoefficientNames")), X_(diffusantGasNames_.size(), NULL)
//volumeScalarFields created in the ts folders
diffusionCoefficients_(diffusionCoefficientNames_.size(),NULL), //the value of diffusionCoefficient concentration for every diffusionCoefficient
*/
{ {
Info << " Reading diffusionCoefficient list: " << diffusantGasNames_ << endl; Info << " Reading diffusionCoefficient list: " << diffusantGasNames_ << endl;
for (int i = 0; i < diffusantGasNames_.size(); i++) for (int i = 0; i < diffusantGasNames_.size(); i++)
Info << " Diffusant names: " << diffusantGasNames_[i] << endl; {
Info << "Diffusant names: " << diffusantGasNames_[i] << endl;
}
for (int i=0; i<speciesNames_.size(); i++) for (int i=0; i<speciesNames_.size(); i++)
{ {
@ -98,28 +96,6 @@ diffusionCoefficient::diffusionCoefficient
particleCloud_.checkCG(false); particleCloud_.checkCG(false);
} }
// if mole fractions field should be generated ??
/*forAll(Y, i)
{
X_.set
(
i,
new volScalarField
(
IOobject
(
"X_" + Y_[i].name(),
mesh_.time().timeName(),
mesh_,
IOobject::NO_READ,
IOobject::AUTO_WRITE
),
mesh_,
dimensionedScalar("X", dimless, 0)
)
);
} */
allocateMyArrays(); allocateMyArrays();
createCoeffs(); createCoeffs();
molWeightTable(); molWeightTable();
@ -136,6 +112,7 @@ diffusionCoefficient::~diffusionCoefficient()
for (int i=0; i<diffusantGasNames_.size(); i++) for (int i=0; i<diffusantGasNames_.size(); i++)
{ {
particleCloud_.dataExchangeM().destroy(diffusionCoefficients_[i],nP_); particleCloud_.dataExchangeM().destroy(diffusionCoefficients_[i],nP_);
particleCloud_.dataExchangeM().destroy(X_[i], nP_);
} }
} }
@ -148,7 +125,7 @@ diffusionCoefficient::~diffusionCoefficient()
for (int i=0; i<diffusantGasNames_.size(); i++) for (int i=0; i<diffusantGasNames_.size(); i++)
{ {
particleCloud_.dataExchangeM().allocateArray(diffusionCoefficients_[i],initVal,1,"nparticles"); particleCloud_.dataExchangeM().allocateArray(diffusionCoefficients_[i],initVal,1,"nparticles");
particleCloud_.dataExchangeM().allocateArray(X_[i],initVal,1,"nparticles");
} }
} }
} }
@ -162,6 +139,7 @@ void diffusionCoefficient::reAllocMyArrays() const
for (int i=0; i<diffusantGasNames_.size(); i++) for (int i=0; i<diffusantGasNames_.size(); i++)
{ {
particleCloud_.dataExchangeM().allocateArray(diffusionCoefficients_[i],initVal,1); particleCloud_.dataExchangeM().allocateArray(diffusionCoefficients_[i],initVal,1);
particleCloud_.dataExchangeM().allocateArray(X_[i],initVal,1);
} }
} }
} }
@ -241,7 +219,7 @@ void diffusionCoefficient::execute()
// and for every reactant gas // and for every reactant gas
for (int j=0; j < speciesNames_.size();j++) for (int j=0; j < speciesNames_.size();j++)
{ {
// if diffusant gas ans reactant gas are not equal get diffusion coefficients // if diffusant gas and reactant gas are not equal get diffusion coefficients
if (diffusantGasNames_[i] != speciesNames_[j]) if (diffusantGasNames_[i] != speciesNames_[j])
{ {
Info << "molar weights diffuser gases: " << molWeight(speciesNames_[j]) << nl << endl; Info << "molar weights diffuser gases: " << molWeight(speciesNames_[j]) << nl << endl;
@ -277,6 +255,9 @@ void diffusionCoefficient::execute()
Info << "molar fraction diffusing gases - 2:" << Xfluid_[i] << nl << endl; Info << "molar fraction diffusing gases - 2:" << Xfluid_[i] << nl << endl;
Info << "molar fraction stagnant gases - 2:" << Xfluid_[j] << nl << endl; Info << "molar fraction stagnant gases - 2:" << Xfluid_[j] << nl << endl;
// fill X array with diffusant gas molar fraction to be transferred to DEM
X_[i][index][0] = Xfluid_[i];
// for now considering only one species is diffusing, the rest of the molar fractions are from // for now considering only one species is diffusing, the rest of the molar fractions are from
// stagnangt gases we can get the total stagnant gas molar fractions by // stagnangt gases we can get the total stagnant gas molar fractions by
Xstag_tot[i] = 1-Xfluid_[i]; Xstag_tot[i] = 1-Xfluid_[i];
@ -346,6 +327,7 @@ void diffusionCoefficient::execute()
for(int i =0; i<diffusantGasNames_.size();i++) for(int i =0; i<diffusantGasNames_.size();i++)
{ {
Info << "effective diffusionCoefficient of species " << diffusantGasNames_[i] << " = " << diffusionCoefficients_[i][index][0] << endl; Info << "effective diffusionCoefficient of species " << diffusantGasNames_[i] << " = " << diffusionCoefficients_[i][index][0] << endl;
Info << "molar fraction of species" << diffusantGasNames_[i] << " = " << X_[i][index][0] << endl;
} }
} }
} }
@ -354,6 +336,8 @@ void diffusionCoefficient::execute()
{ {
word pushName = diffusantGasNames_[i] + "_diffCoeff"; word pushName = diffusantGasNames_[i] + "_diffCoeff";
particleCloud_.dataExchangeM().giveData(pushName,"scalar-atom",diffusionCoefficients_[i]); particleCloud_.dataExchangeM().giveData(pushName,"scalar-atom",diffusionCoefficients_[i]);
word moleFractionName = "X_" + diffusantGasNames_[i];
particleCloud_.dataExchangeM().giveData(moleFractionName, "scalar-atom", X_[i]);
}; };
Info << "give data done" << endl; Info << "give data done" << endl;

4
src/lagrangian/cfdemParticle/subModels/chemistryModel/diffusionCoefficients/diffusionCoefficients.H
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@ -83,12 +83,12 @@ private:
UPtrList<volScalarField> Y_; UPtrList<volScalarField> Y_;
// PtrList<volScalarField> X_;
wordList diffusantGasNames_; wordList diffusantGasNames_;
mutable List<double**> diffusionCoefficients_; mutable List<double**> diffusionCoefficients_;
mutable List<double**> X_;
HashTable<scalar, word> coeffs; HashTable<scalar, word> coeffs;
HashTable<scalar, word> molWeight; HashTable<scalar, word> molWeight;

8
src/lagrangian/cfdemParticle/subModels/chemistryModel/massTransferCoeff/massTransferCoeff.C
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@ -56,15 +56,15 @@ massTransferCoeff::massTransferCoeff
verbose_(propsDict_.lookupOrDefault<bool>("verbose",false)), verbose_(propsDict_.lookupOrDefault<bool>("verbose",false)),
interpolation_(propsDict_.lookupOrDefault<bool>("interpolation",false)), interpolation_(propsDict_.lookupOrDefault<bool>("interpolation",false)),
mesh_(sm.mesh()), mesh_(sm.mesh()),
velFieldName_(propsDict_.lookup("velFieldName")), velFieldName_(propsDict_.lookupOrDefault<word>("velFieldName","U")),
U_(mesh_.lookupObject<volVectorField>(velFieldName_)), U_(mesh_.lookupObject<volVectorField>(velFieldName_)),
voidfractionFieldName_(propsDict_.lookup("voidfractionFieldName")), voidfractionFieldName_(propsDict_.lookupOrDefault<word>("voidfractionFieldName","voidfraction")),
voidfraction_(sm.mesh().lookupObject<volScalarField> (voidfractionFieldName_)), voidfraction_(sm.mesh().lookupObject<volScalarField> (voidfractionFieldName_)),
densityFieldName_(propsDict_.lookupOrDefault<word>("densityFieldName","rho")), densityFieldName_(propsDict_.lookupOrDefault<word>("densityFieldName","rho")),
rho_(sm.mesh().lookupObject<volScalarField> (densityFieldName_)), rho_(sm.mesh().lookupObject<volScalarField> (densityFieldName_)),
partNuName_(propsDict_.lookup("partNu")), partNuName_(propsDict_.lookupOrDefault<word>("partViscos","partNu")),
partNu_(NULL), partNu_(NULL),
partReynolds_(propsDict_.lookup("partReynolds")), partReynolds_(propsDict_.lookupOrDefault<word>("partReynolds","partRe")),
partRe_(NULL) partRe_(NULL)
{} {}

27
src/lagrangian/cfdemParticle/subModels/chemistryModel/species/species.C
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@ -86,20 +86,20 @@ species::species
mesh_, mesh_,
dimensionedScalar("zero",dimMass/(dimVol*dimTime),0.0) dimensionedScalar("zero",dimMass/(dimVol*dimTime),0.0)
), ),
tempFieldName_(propsDict_.lookup("tempFieldName")), tempFieldName_(propsDict_.lookupOrDefault<word>("tempFieldName","T")),
tempField_(sm.mesh().lookupObject<volScalarField> (tempFieldName_)), tempField_(sm.mesh().lookupObject<volScalarField> (tempFieldName_)),
partTempName_(propsDict_.lookup("partTempName")), partTempName_(propsDict_.lookupOrDefault<word>("partTempName","partTemp")),
partTemp_(NULL), partTemp_(NULL),
densityFieldName_(propsDict_.lookup("densityFieldName")), densityFieldName_(propsDict_.lookupOrDefault<word>("densityFieldName","rho")),
rho_(sm.mesh().lookupObject<volScalarField> (densityFieldName_)), rho_(sm.mesh().lookupObject<volScalarField> (densityFieldName_)),
partRhoName_(propsDict_.lookup("partRhoName")), partRhoName_(propsDict_.lookupOrDefault<word>("partRhoName","partRho")),
partRho_(NULL), partRho_(NULL),
voidfractionFieldName_(propsDict_.lookup("voidfractionFieldName")), voidfractionFieldName_(propsDict_.lookupOrDefault<word>("voidfractionFieldName","voidfraction")),
voidfraction_(sm.mesh().lookupObject<volScalarField>(voidfractionFieldName_)), voidfraction_(sm.mesh().lookupObject<volScalarField>(voidfractionFieldName_)),
// total mole field // total mole field
totalMoleFieldName_(propsDict_.lookup("totalMoleFieldName")), totalMoleFieldName_(propsDict_.lookupOrDefault<word>("totalMoleFieldName","N")),
N_(sm.mesh().lookupObject<volScalarField>(totalMoleFieldName_)), N_(sm.mesh().lookupObject<volScalarField>(totalMoleFieldName_)),
partMoleName_(propsDict_.lookup("partMoleName")), partMoleName_(propsDict_.lookupOrDefault<word>("partMoleName","partN")),
partN_(NULL), partN_(NULL),
loopCounter_(-1), loopCounter_(-1),
Nevery_(propsDict_.lookupOrDefault<label>("Nevery",1)), Nevery_(propsDict_.lookupOrDefault<label>("Nevery",1)),
@ -216,7 +216,7 @@ void species::execute()
// realloc the arrays // realloc the arrays
reAllocMyArrays(); reAllocMyArrays();
// get Y_i, T, rho at particle positions, fill arrays with them and push to LIGGGHTS // get Y_i, T, rho at particle positions, fill arrays with them and push to LIGGGHTS
label cellI=0; label cellI=0;
scalar Tfluid(0); scalar Tfluid(0);
@ -226,7 +226,6 @@ void species::execute()
Yfluid_.setSize(speciesNames_.size()); Yfluid_.setSize(speciesNames_.size());
scalar Nfluid(0); scalar Nfluid(0);
// defining interpolators for T, rho, voidfraction, N // defining interpolators for T, rho, voidfraction, N
interpolationCellPoint <scalar> TInterpolator_(tempField_); interpolationCellPoint <scalar> TInterpolator_(tempField_);
interpolationCellPoint <scalar> rhoInterpolator_(rho_); interpolationCellPoint <scalar> rhoInterpolator_(rho_);
@ -260,8 +259,8 @@ void species::execute()
} }
//fill arrays //fill arrays
partTemp_[index][0] = Tfluid; partTemp_[index][0] = Tfluid;
// partRho was filled with rhofluid*voidfraction before // partRho was filled with rhofluid*voidfraction before
// probably wrong: need actual gas density, not averaged one // probably wrong: need actual gas density, not averaged one
partRho_[index][0] = rhofluid; partRho_[index][0] = rhofluid;
partN_[index][0] = Nfluid; partN_[index][0] = Nfluid;
@ -294,7 +293,7 @@ void species::execute()
// give DEM data // give DEM data
particleCloud_.dataExchangeM().giveData(partTempName_, "scalar-atom", partTemp_); particleCloud_.dataExchangeM().giveData(partTempName_, "scalar-atom", partTemp_);
particleCloud_.dataExchangeM().giveData(partRhoName_, "scalar-atom", partRho_); particleCloud_.dataExchangeM().giveData(partRhoName_, "scalar-atom", partRho_);
particleCloud_.dataExchangeM().giveData(partMoleName_, "scalar-atom", partN_); particleCloud_.dataExchangeM().giveData(partMoleName_, "scalar-atom", partN_);
for (int i=0; i<speciesNames_.size();i++) for (int i=0; i<speciesNames_.size();i++)
@ -305,7 +304,7 @@ void species::execute()
Info << "give data done" << endl; Info << "give data done" << endl;
// pull changeOfSpeciesMass_, transform onto fields changeOfSpeciesMassFields_, add them up on changeOfGasMassField_ // pull changeOfSpeciesMass_, transform onto fields changeOfSpeciesMassFields_, add them up on changeOfGasMassField_
scalar timestep = mesh_.time().deltaTValue(); scalar timestep = mesh_.time().deltaTValue();
changeOfGasMassField_.primitiveFieldRef() = 0.0; changeOfGasMassField_.primitiveFieldRef() = 0.0;
changeOfGasMassField_.boundaryFieldRef() = 0.0; changeOfGasMassField_.boundaryFieldRef() = 0.0;
for (int i=0; i<speciesNames_.size();i++) for (int i=0; i<speciesNames_.size();i++)
@ -322,7 +321,7 @@ void species::execute()
); );
// take care for implementation in LIGGGHTS: species produced from particles defined positive // take care for implementation in LIGGGHTS: species produced from particles defined positive
// changeOf...Fields need to be mass per volume per timestep // changeOf...Fields need to be mass per volume per timestep
changeOfSpeciesMassFields_[i].primitiveFieldRef() /= (changeOfSpeciesMassFields_[i].mesh().V() * Nevery_ * timestep); changeOfSpeciesMassFields_[i].primitiveFieldRef() /= (changeOfSpeciesMassFields_[i].mesh().V() * Nevery_ * timestep);
changeOfSpeciesMassFields_[i].correctBoundaryConditions(); changeOfSpeciesMassFields_[i].correctBoundaryConditions();
changeOfGasMassField_ += changeOfSpeciesMassFields_[i]; changeOfGasMassField_ += changeOfSpeciesMassFields_[i];

20
tutorials/cfdemSolverRhoPimpleChem/test_case/CFD/constant/couplingProperties
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@ -105,26 +105,14 @@ reactionHeatProps
speciesProps speciesProps
{ {
ChemistryFile "$casePath/CFD/constant/foam.inp"; ChemistryFile "$casePath/CFD/constant/foam.inp";
tempFieldName "T"; // verbose true;
partTempName "partTemp"; // Nevery 1;
densityFieldName "rho";
partRhoName "partRho";
voidfractionFieldName "voidfraction";
totalMoleFieldName "N";
partMoleName "partN";
pressureFieldName "p";
partPName "partP";
// verbose true;
} }
diffusionCoefficientsProps diffusionCoefficientsProps
{ {
verbose true; verbose true;
ChemistryFile "$casePath/CFD/constant/foam.inp"; ChemistryFile "$casePath/CFD/constant/foam.inp";
tempFieldName "T";
totalMoleFieldName "N";
pressureFieldName "p";
densityFieldName "rho";
diffusantGasNames ( CO diffusantGasNames ( CO
// H2 // H2
); );
@ -132,10 +120,6 @@ diffusionCoefficientsProps
massTransferCoeffProps massTransferCoeffProps
{ {
velFieldName "U";
voidfractionFieldName "voidfraction";
partNu "partNu";
partReynolds "partRe";
verbose true; verbose true;
} }

4
tutorials/cfdemSolverRhoPimpleChem/test_case/CFD/system/controlDict
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@ -23,13 +23,13 @@ startTime 0;
stopAt endTime; stopAt endTime;
endTime 5; endTime 4000;
deltaT 0.1; deltaT 0.1;
writeControl adjustableRunTime; //runTime;//// timeStep; // writeControl adjustableRunTime; //runTime;//// timeStep; //
writeInterval 0.5; writeInterval 100;
purgeWrite 0; purgeWrite 0;

48
tutorials/cfdemSolverRhoPimpleChem/test_case/DEM/in.liggghts_run
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@ -64,7 +64,7 @@ fix Ea all property/global Ea_cfd5 vector 69488 73674 113859
# particle porosities adn tortuosity # particle porosities adn tortuosity
fix porosity all property/global porosity_ scalar 0.15 fix porosity all property/global porosity_ scalar 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 0.00001 #3.91e-9 fix pore_diameter all property/global pore_diameter_ scalar 3.91e-5 #0.00001 #3.91e-9
# Material properties for unreacted chemical shrink core (activate only when chem/shrink/core is active) # Material properties for unreacted chemical shrink core (activate only when chem/shrink/core is active)
fix density all property/global density_all vector 7870 5740 5170 5240 fix density all property/global density_all vector 7870 5740 5170 5240
@ -78,38 +78,38 @@ fix integr all nve/sphere
############################################### ###############################################
## DEBUG ## ## DEBUG ##
#compute masschange all property/atom mass compute masschange all property/atom mass
#compute massreduce all reduce sum c_masschange compute massreduce all reduce sum c_masschange
#fix rmass all ave/time 100 1 100 c_massreduce file rmass.dat fix rmass all ave/time 100 1 100 c_massreduce file rmass.dat
#compute layerRad1 all reduce sum f_layerRelRad[1] compute layerRad1 all reduce sum f_layerRelRad[1]
#fix redRad1 all ave/time 100 1 100 c_layerRad1 file relRad1.dat fix redRad1 all ave/time 100 1 100 c_layerRad1 file relRad1.dat
#compute layerRad2 all reduce sum f_layerRelRad[2] compute layerRad2 all reduce sum f_layerRelRad[2]
#fix redRad2 all ave/time 100 1 100 c_layerRad2 file relRad2.dat fix redRad2 all ave/time 100 1 100 c_layerRad2 file relRad2.dat
#compute layerRad3 all reduce sum f_layerRelRad[3] compute layerRad3 all reduce sum f_layerRelRad[3]
#fix redRad3 all ave/time 100 1 100 c_layerRad3 file relRad3.dat fix redRad3 all ave/time 100 1 100 c_layerRad3 file relRad3.dat
#compute layerRad4 all reduce sum f_layerRelRad[4] compute layerRad4 all reduce sum f_layerRelRad[4]
#fix redRad4 all ave/time 100 1 100 c_layerRad4 file relRad4.dat fix redRad4 all ave/time 100 1 100 c_layerRad4 file relRad4.dat
#variable rad_fe atom "f_layerRelRad[1]*radius" variable rad_fe atom "f_layerRelRad[1]*radius"
#compute r_fe all reduce sum v_rad_fe compute r_fe all reduce sum v_rad_fe
#fix r_fe1 all ave/time 100 1 100 c_r_fe file rfe.dat fix r_fe1 all ave/time 100 1 100 c_r_fe file rfe.dat
#variable rad_w atom "f_layerRelRad[2]*radius" variable rad_w atom "f_layerRelRad[2]*radius"
#compute r_w all reduce sum v_rad_w compute r_w all reduce sum v_rad_w
#fix r_w1 all ave/time 100 1 100 c_r_w file rw.dat fix r_w1 all ave/time 100 1 100 c_r_w file rw.dat
#variable rad_m atom "f_layerRelRad[3]*radius" variable rad_m atom "f_layerRelRad[3]*radius"
#compute r_m all reduce sum v_rad_m compute r_m all reduce sum v_rad_m
#fix r_m1 all ave/time 100 1 100 c_r_m file rm.dat fix r_m1 all ave/time 100 1 100 c_r_m file rm.dat
#variable rad_h atom "f_layerRelRad[4]*radius" variable rad_h atom "f_layerRelRad[4]*radius"
#compute r_h all reduce sum v_rad_h compute r_h all reduce sum v_rad_h
#fix r_h1 all ave/time 100 1 100 c_r_h file rh.dat fix r_h1 all ave/time 100 1 100 c_r_h file rh.dat
############################################### ###############################################
# screen output # screen output