diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/CO b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/CO index c6559c7a..190dc9d9 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/CO +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/CO @@ -38,13 +38,13 @@ boundaryField inlet { - type fixedValue; - value uniform 0.3101580355; + type fixedValue; + value uniform 0.3101580355; } outlet { - type zeroGradient; + type zeroGradient; } } diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/CO2 b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/CO2 index 409488df..18d9e015 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/CO2 +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/CO2 @@ -38,13 +38,13 @@ boundaryField inlet { - type fixedValue; - value uniform 0.0649770565; + type fixedValue; + value uniform 0.0649770565; } outlet { - type zeroGradient; + type zeroGradient; } } diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/H2 b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/H2 index fdb19b54..117ad937 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/H2 +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/H2 @@ -38,13 +38,13 @@ boundaryField inlet { - type fixedValue; - value uniform 0.0044735397; + type fixedValue; + value uniform 0.0044735397; } outlet { - type zeroGradient; + type zeroGradient; } } diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/H2O b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/H2O index ca8df421..d05b03b2 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/H2O +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/H2O @@ -38,12 +38,12 @@ boundaryField inlet { - type zeroGradient; + type zeroGradient; } outlet { - type zeroGradient; + type zeroGradient; } } diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/N2 b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/N2 index 0c813655..a590dca2 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/N2 +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/N2 @@ -39,7 +39,7 @@ boundaryField inlet { type fixedValue; - value uniform 0.6203913683; + value uniform 0.6203913683; } outlet diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/T b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/T index 02b5cb3b..5f10e721 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/T +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/T @@ -39,7 +39,7 @@ boundaryField inlet { type fixedValue; - value uniform 1223.15; + value uniform 1223.15; } outlet diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/U b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/U index 047777bd..f50a655f 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/U +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/U @@ -23,15 +23,15 @@ boundaryField { top { - type zeroGradient; + type zeroGradient; } bottom { - type zeroGradient; + type zeroGradient; } side-walls { - type zeroGradient; + type zeroGradient; } inlet { diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/p b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/p index 4af5d3be..e2d368fc 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/p +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/p @@ -17,7 +17,7 @@ FoamFile dimensions [1 -1 -2 0 0 0 0]; -internalField uniform 101325; +internalField uniform 101325; boundaryField { diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/p.org b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/p.org index af41df32..3c63a681 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/p.org +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/p.org @@ -17,7 +17,7 @@ FoamFile dimensions [1 -1 -2 0 0 0 0]; -internalField uniform 101325; +internalField uniform 101325; boundaryField { diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/rho b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/rho index dafa6a48..f72d4948 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/rho +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/rho @@ -16,7 +16,7 @@ FoamFile 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 { diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/voidfraction b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/voidfraction index 3126fb49..6f3a5b0b 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/voidfraction +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/0/voidfraction @@ -39,7 +39,7 @@ boundaryField inlet { type fixedValue; - value $internalField; + value $internalField; } outlet diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/constant/combustionProperties b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/constant/combustionProperties index 487421c2..2f51801a 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/constant/combustionProperties +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/constant/combustionProperties @@ -15,12 +15,12 @@ FoamFile } // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // -combustionModel noCombustion; //PaSR; //PaSR; +combustionModel noCombustion; active false; //true; noCombustionCoeffs -{ +{ } diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/constant/couplingProperties b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/constant/couplingProperties index b3ae8975..27a42f75 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/constant/couplingProperties +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/constant/couplingProperties @@ -32,7 +32,7 @@ couplingInterval 50; voidFractionModel divided;//centre;// -locateModel engine; //turboEngineM2M;// +locateModel engine;//turboEngineM2M;// meshMotionModel noMeshMotion; @@ -46,9 +46,9 @@ dataExchangeModel twoWayMPI;//twoWayM2M;//twoWayFiles;//oneWayVTK;// averagingModel dilute; //dense;//// -clockModel off;//standardClock;//off; +clockModel off;//standardClock; -smoothingModel off;// localPSizeDiffSmoothing;// constDiffSmoothing; // +smoothingModel off;//localPSizeDiffSmoothing;// constDiffSmoothing; // forceModels ( @@ -59,13 +59,13 @@ forceModels energyModels ( - heatTransferGunn - reactionHeat + heatTransferGunn + reactionHeat ); -thermCondModel SyamlalThermCond; +thermCondModel SyamlalThermCond; -chemistryModels +chemistryModels ( species diffusionCoefficients @@ -85,7 +85,7 @@ turbulenceModelType "turbulenceProperties";//"LESProperties";// reactionHeatProps { reactionHeatName "reactionHeat"; - verbose false; + verbose false; } heatTransferGunnProps @@ -119,8 +119,8 @@ diffusionCoefficientsProps massTransferCoeffProps { - verbose false; - interpolation false; + verbose false; + interpolation false; } reactantPerParticleProps @@ -130,8 +130,8 @@ reactantPerParticleProps SyamlalThermCondProps { - voidfractionFieldName "voidfraction"; - rhoFieldName "rho"; + voidfractionFieldName "voidfraction"; + rhoFieldName "rho"; } LaEuScalarTempProps @@ -150,7 +150,7 @@ localPSizeDiffSmoothingProps lowerLimit 0.1; upperLimit 1e10; dSmoothingLength 1.5e-3; - Csmoothing 1.0; + Csmoothing 1.0; } constDiffSmoothingProps @@ -214,11 +214,8 @@ GidaspowDragProps velFieldName "U"; granVelFieldName "Us"; voidfractionFieldName "voidfraction"; - interpolation true; //interpolation is on + interpolation true; phi 1; - //implForceDEM true; - //implForceDEMaccumulated true; - //explicitCorr true; } BeetstraDragProps @@ -228,8 +225,8 @@ BeetstraDragProps gravityFieldName "g"; voidfractionFieldName "voidfraction"; interpolation false; - useFilteredDragModel ; - useParcelSizeDependentFilteredDrag ; + useFilteredDragModel; + useParcelSizeDependentFilteredDrag; rhoP 4630.; dPrim 0.00022; rho 1.58; diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/constant/thermophysicalProperties b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/constant/thermophysicalProperties index 7f498e00..3208f9d2 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/constant/thermophysicalProperties +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/constant/thermophysicalProperties @@ -17,12 +17,12 @@ FoamFile thermoType { - type heRhoThermo; //hePsiThermo; // + type heRhoThermo; mixture reactingMixture; //species and reactions are listed in chemistry file - transport const; //sutherland; //calcualtes viscosity as a function of temperature from Stuherland coefficient As and Ts - thermo hConst; //janaf; - equationOfState perfectGas; - energy sensibleInternalEnergy; //sensibleEnthalpy; //uses enthaly in the solution + transport const; //sutherland; //calcualtes viscosity as a function of temperature from Stuherland coefficient As and Ts + thermo hConst; //janaf; + equationOfState perfectGas; + energy sensibleInternalEnergy; specie specie; } @@ -32,6 +32,6 @@ foamChemistryThermoFile "$casePath/CFD/constant/foam.dat"; foamChemistryFile "$casePath/CFD/constant/foam.inp"; -inertSpecie N2; +inertSpecie N2; // ************************************************************************* // diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/constant/transportProperties b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/constant/transportProperties index 66bf1c22..202ac451 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/constant/transportProperties +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/constant/transportProperties @@ -17,15 +17,15 @@ FoamFile 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 ************************ // -/*CrossPowerLawCoeffs +/*CrossPowerLawCoeffs { nu0 nu0 [ 0 2 -1 0 0 0 0 ] 1e-06; nuInf nuInf [ 0 2 -1 0 0 0 0 ] 1e-06; diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/system/controlDict b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/system/controlDict index 128cc774..746a7dee 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/system/controlDict +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/system/controlDict @@ -53,62 +53,65 @@ maxDeltaT 0.1; // ************************************************************************* // - libs ( - "libfieldFunctionObjects.so" - ); + libs +( + "libfieldFunctionObjects.so" +); functions { moleFrac { - type rhoReactionThermoMoleFractions; - } - + type rhoReactionThermoMoleFractions; + } + probes1 { - type probes; + type probes; + functionObjectLibs ("libsampling.so"); - #include "probesDict"; + + #include "probesDict"; } fieldMinMax_T { - type fieldMinMax; - libs ("libfieldFunctionObjects.so"); - fields (T); - // Report the location of the field extrema - location yes; - // Type of extrema for rank > 0 primitives - mode magnitude; // magnitude | component - } - - fieldMinMax_Cpv - { - type fieldMinMax; - libs ("libfieldFunctionObjects.so"); - fields (Cpv); - // Report the location of the field extrema - location yes; - // Type of extrema for rank > 0 primitives - mode magnitude; // magnitude | component - } - - fieldMinMax_partTemp - { - type fieldMinMax; - libs ("libfieldFunctionObjects.so"); - fields (partTemp); - location yes; - mode magnitude; + type fieldMinMax; + libs ("libfieldFunctionObjects.so"); + fields (T); + // Report the location of the field extrema + location yes; + // Type of extrema for rank > 0 primitives + mode magnitude; // magnitude | component } + fieldMinMax_Cpv + { + type fieldMinMax; + libs ("libfieldFunctionObjects.so"); + fields (Cpv); + // Report the location of the field extrema + location yes; + // Type of extrema for rank > 0 primitives + mode magnitude; // magnitude | component + } + + fieldMinMax_partTemp + { + type fieldMinMax; + libs ("libfieldFunctionObjects.so"); + fields (partTemp); + location yes; + mode magnitude; + } + globalMassFrac - { + { type volRegion; libs ("libfieldFunctionObjects.so"); - writeControl timeStep;//outputTime; - writeInterval 1; + writeControl timeStep;//outputTime; + writeInterval 1; log true; writeFields false; regionType all; @@ -122,14 +125,14 @@ functions CO N2 H2O - ); - } + ); + } globalMass - { + { type volRegion; libs ("libfieldFunctionObjects.so"); - writeControl timeStep;//outputTime; + writeControl timeStep;//outputTime; writeInterval 1; log true; writeFields false; @@ -142,6 +145,6 @@ functions rho ); } -} +} // ************************************************************************* // diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/system/fvOptions b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/system/fvOptions index 9536c869..d021b03e 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/system/fvOptions +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/system/fvOptions @@ -25,6 +25,5 @@ limitedTemperature Tmin 1200; Tmax 2500; } -} - +} diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/system/fvSchemes b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/system/fvSchemes index a819f794..1137d70b 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/system/fvSchemes +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/system/fvSchemes @@ -25,36 +25,36 @@ gradSchemes default Gauss linear; grad(p) cellMDLimited leastSquares 0.5; grad(U) cellMDLimited leastSquares 0.5; //cellLimited Gauss linear 1; // - grad(h) cellMDLimited leastSquares 0.5; - grad(e) cellMDLimited leastSquares 0.5; + grad(h) cellMDLimited leastSquares 0.5; + grad(e) cellMDLimited leastSquares 0.5; } divSchemes { default Gauss linear; - div(phi,U) Gauss limitedLinear 1; //Gauss linear; //Gauss limitedLinear 1; // //Gauss limitedLinearV 1; // - div(phid,p) Gauss limitedLinear 1; //Gauss upwind; //Gauss limitedLinearV 1; - div(phi,K) Gauss limitedLinear 1; - div(phi,h) Gauss limitedLinear 1; //Gauss upwind; - div(phi,k) Gauss limitedLinear 1; //Gauss upwind; - div(phi,epsilon) Gauss limitedLinear 1; //Gauss upwind; + div(phi,U) Gauss limitedLinear 1; //Gauss linear; + div(phid,p) Gauss limitedLinear 1; //Gauss upwind; + div(phi,K) Gauss limitedLinear 1; + div(phi,h) Gauss limitedLinear 1; //Gauss upwind; + div(phi,k) Gauss limitedLinear 1; //Gauss upwind; + div(phi,epsilon) Gauss limitedLinear 1; //Gauss upwind; div(U) Gauss limitedLinear 1; - div(phi,Yi_h) Gauss multivariateSelection - { - CO limitedLinear01 1; - H2 limitedLinear01 1; - N2 limitedLinear01 1; - H2O limitedLinear01 1; + div(phi,Yi_h) Gauss multivariateSelection + { + CO limitedLinear01 1; + H2 limitedLinear01 1; + N2 limitedLinear01 1; + H2O limitedLinear01 1; CO2 limitedLinear01 1; - h limitedLinear 1; + h limitedLinear 1; e limitedLinear 1; - } + } // div((muEff*dev2(T(grad(U))))) Gauss linear; div((viscousTerm*dev2(grad(U).T()))) Gauss linear; div((thermo:mu*dev(grad(U).T()))) Gauss linear; div((nuEff*dev2(T(grad(U))))) Gauss linear; - div(phi,T) Gauss limitedLinear 1; + div(phi,T) Gauss limitedLinear 1; } laplacianSchemes diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/system/fvSolution b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/system/fvSolution index 9976d4cd..47b89b11 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/system/fvSolution +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/system/fvSolution @@ -22,7 +22,7 @@ solvers preconditioner DIC; tolerance 1e-6; relTol 0.01; - /*solver GAMG; + /*solver GAMG; tolerance 1e-06; relTol 0.01; smoother GaussSeidel; @@ -41,27 +41,27 @@ solvers tolerance 1e-06; relTol 0; } - + "(rho|G)" { solver PCG; preconditioner DIC; tolerance 1e-6; relTol 0.01; - /*solver smoothSolver; - smoother symGaussSeidel; - tolerance 1e-6; - relTol 0.1; - nSweeps 3;*/ + /*solver smoothSolver; + smoother symGaussSeidel; + tolerance 1e-6; + relTol 0.1; + nSweeps 3;*/ } - + "(rho|G)Final" { - $rho; + $rho; tolerance 1e-06; relTol 0; } - + "(U|h|e|R|k|epsilon)" { solver smoothSolver; @@ -76,14 +76,14 @@ solvers tolerance 1e-05; relTol 0; } - + "(Yi|CO|CO2|H2|H2O|N2)" { solver smoothSolver; smoother symGaussSeidel; tolerance 1e-06; relTol 0.01; - maxIter 100; + maxIter 100; } "(Yi|CO|CO2|H2|H2O|N2)Final" @@ -91,9 +91,9 @@ solvers $Yi; tolerance 1e-06; relTol 0; - maxIter 100; + maxIter 100; } - + T { solver PBiCG; @@ -109,22 +109,22 @@ PIMPLE nOuterCorrectors 5; nCorrectors 2; nNonOrthogonalCorrectors 0; - rhoMin rhoMin [ 1 -3 0 0 0 ] 0.4; - rhoMax rhoMax [ 1 -3 0 0 0 ] 2.0; + rhoMin rhoMin [ 1 -3 0 0 0 ] 0.4; + rhoMax rhoMax [ 1 -3 0 0 0 ] 2.0; } relaxationFactors { fields { - T 0.5; - "(Yi|CO|CO2|H2|H2O|N2)" 0.6; - p 0.6; + T 0.5; + "(Yi|CO|CO2|H2|H2O|N2)" 0.6; + p 0.6; } equations { ".*" 0.8; - "(h|e).*" 0.5; + "(h|e).*" 0.5; } } diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/system/probesDict b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/system/probesDict index 71cf7611..2fbb1410 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/system/probesDict +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/system/probesDict @@ -46,9 +46,9 @@ writeInterval 50; // Locations to be probed. probeLocations ( - (7.0 2.5 2.5) - (8.0 2.5 2.5) - (1.0 2.5 2.5) + (7.0 2.5 2.5) + (8.0 2.5 2.5) + (1.0 2.5 2.5) ); // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/DEM/in.liggghts_run b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/DEM/in.liggghts_run index c5a4fc86..9ea6fff7 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/DEM/in.liggghts_run +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/DEM/in.liggghts_run @@ -1,4 +1,4 @@ -# Pour granular particles into chute container, then induce flow +# single particle chemistry test case log ../DEM/log.liggghts 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 # Thermal properties -fix ftco all property/global thermalConductivity peratomtype 1.4 -fix ftca all property/global thermalCapacity peratomtype 3000 +fix ftco all property/global thermalConductivity peratomtype 1.4 +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 # 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 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 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 Ea_H2 all property/atom Ea_cfd6 vector yes no no 63627 71162 92092 +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 # particle porosity/tortuosity/pore diameter -fix porosity all property/atom porosity_ vector yes no no 0.65 0.31 0.16 0.15 -fix tortuosity all property/global tortuosity_ scalar 3 -fix pore_diameter all property/global pore_diameter_ scalar 7e-7 +fix porosity all property/atom porosity_ vector yes no no 0.65 0.31 0.16 0.15 +fix tortuosity all property/global tortuosity_ scalar 3 +fix pore_diameter all property/global pore_diameter_ scalar 7e-7 # define layer properties fix LayerRelRadii all property/atom relRadii vector yes no no 1.0 0.998 0.995 0.98 -### define fix for mass layer - initial testing -fix LayerMasses all property/atom massLayer vector yes no no 0. 0. 0. 0. -fix LayerDennsities all property/global density_all vector 7870. 5740. 5170. 5240. +# define fix for mass layer - initial testing +fix LayerMasses all property/atom massLayer vector yes no no 0. 0. 0. 0. +fix LayerDennsities all property/global density_all vector 7870. 5740. 5170. 5240. -## define fix for rho_eff and fracRed - initialize as zero -fix fracRed all property/atom fracRed_all vector yes no no 0. 0. 0. -fix rhoeff all property/atom rhoeff vector yes no no 0. 0. 0. 0. +# define fix for rho_eff and fracRed - initialize as zero +fix fracRed all property/atom fracRed_all vector yes no no 0. 0. 0. +fix rhoeff all property/atom rhoeff vector yes no no 0. 0. 0. 0. ############### # Write data into files for post-processing -variable WI equal 10 +variable WI equal 10 variable time equal time -variable m1 equal mass[1] +variable m1 equal mass[1] variable rp equal radius[1] variable rho1 equal mass[1]/((4/3)*PI*radius[1]*radius[1]*radius[1]) fix printmass all print ${WI} "${time} ${m1} ${rho1} ${rp}" file mass_rho_rad.txt title "#time mass rho rad_par" @@ -99,79 +99,79 @@ compute KinEn all ke variable ke_tot equal c_KinEn # print total kinetic energy -fix printCompute all print ${WI} "${time} ${ke_tot}" file printKE.txt title "#time ke_tot" +fix printCompute all print ${WI} "${time} ${ke_tot}" file printKE.txt title "#time ke_tot" compute Ea_CO all reduce sum f_Ea_CO[1] f_Ea_CO[2] f_Ea_CO[3] -fix Ea all ave/time 1 1 1 c_Ea_CO[1] c_Ea_CO[2] c_Ea_CO[3] -variable Ea1 equal f_Ea[1] -variable Ea2 equal f_Ea[2] -variable Ea3 equal f_Ea[3] +fix Ea all ave/time 1 1 1 c_Ea_CO[1] c_Ea_CO[2] c_Ea_CO[3] +variable Ea1 equal f_Ea[1] +variable Ea2 equal f_Ea[2] +variable Ea3 equal f_Ea[3] compute k0CO all reduce sum f_k0_CO[1] f_k0_CO[2] f_k0_CO[3] -fix k0 all ave/time 1 1 1 c_k0CO[1] c_k0CO[2] c_k0CO[3] +fix k0 all ave/time 1 1 1 c_k0CO[1] c_k0CO[2] c_k0CO[3] variable k01 equal f_k0[1] variable k02 equal f_k0[2] variable k03 equal f_k0[3] -fix printk0Ea all print ${WI} "${time} ${Ea1} ${Ea2} ${Ea3} ${k01} ${k02} ${k03}" file k0Ea.dat title "#time Ea1 Ea2 Ea3 k01 k02 k03" +fix printk0Ea all print ${WI} "${time} ${Ea1} ${Ea2} ${Ea3} ${k01} ${k02} ${k03}" file k0Ea.dat title "#time Ea1 Ea2 Ea3 k01 k02 k03" ############### # Print out values affecting chemical reduction into specified folder for given time # Diffusion Coefficient for CO and H2 compute COdiff all reduce sum f_CO_diffCoeff -fix diffField_CO all ave/time 1 1 1 c_COdiff +fix diffField_CO all ave/time 1 1 1 c_COdiff variable CO_diffCo equal f_diffField_CO -fix printDCoeff all print ${WI} "${time} ${CO_diffCo}" file DiffCoeff.dat title "#time CO_diffCoeff" +fix printDCoeff all print ${WI} "${time} ${CO_diffCo}" file DiffCoeff.dat title "#time CO_diffCoeff" ############### # Specific Resistance terms depending on reacting gases compute ACOd1 all reduce sum f_Aterm_cfd5[1] f_Aterm_cfd5[2] f_Aterm_cfd5[3] -fix ACOd1 all ave/time 1 1 1 c_ACOd1[1] c_ACOd1[2] c_ACOd1[3] +fix ACOd1 all ave/time 1 1 1 c_ACOd1[1] c_ACOd1[2] c_ACOd1[3] variable a_CO_1 equal f_ACOd1[1] variable a_CO_2 equal f_ACOd1[2] variable a_CO_3 equal f_ACOd1[3] compute BCOd1 all reduce sum f_Bterm_cfd5[1] f_Bterm_cfd5[2] f_Bterm_cfd5[3] -fix BCOd1 all ave/time 10 1 10 c_BCOd1[1] c_BCOd1[2] c_BCOd1[3] +fix BCOd1 all ave/time 10 1 10 c_BCOd1[1] c_BCOd1[2] c_BCOd1[3] variable b_CO_1 equal f_BCOd1[1] variable b_CO_2 equal f_BCOd1[2] variable b_CO_3 equal f_BCOd1[3] compute MCOd1 all reduce sum f_Massterm_cfd5 -fix MTCOd1 all ave/time 10 1 10 c_MCOd1 +fix MTCOd1 all ave/time 10 1 10 c_MCOd1 variable mt_CO equal f_MTCOd1 -fix printAterm all print ${WI} "${time} ${a_CO_1} ${a_CO_2} ${a_CO_3}" file Aterm.dat title "#time a_CO_1 aCO_2 a_CO_3" +fix 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 rate change of mass for gaseous reactant compute dmdot all reduce sum f_dmA_cfd5[1] f_dmA_cfd5[2] f_dmA_cfd5[3] -fix dmA_val all ave/time 1 1 1 c_dmdot[1] c_dmdot[2] c_dmdot[3] +fix dmA_val all ave/time 1 1 1 c_dmdot[1] c_dmdot[2] c_dmdot[3] variable dmdot_1 equal f_dmA_val[1] variable dmdot_2 equal f_dmA_val[2] variable dmdot_3 equal f_dmA_val[3] -fix printdmdot all print ${WI} "${time} ${dmdot_1} ${dmdot_2} ${dmdot_3}" file dmdot.dat title "#time dmdot_1 dmdot_2 dmdot_3" +fix printdmdot all print ${WI} "${time} ${dmdot_1} ${dmdot_2} ${dmdot_3}" file dmdot.dat title "#time dmdot_1 dmdot_2 dmdot_3" compute dmdot_H2 all reduce sum f_dmA_cfd6[1] f_dmA_cfd6[2] f_dmA_cfd6[3] -fix dmA_valH2 all ave/time 1 1 1 c_dmdot_H2[1] c_dmdot_H2[2] c_dmdot_H2[3] +fix dmA_valH2 all ave/time 1 1 1 c_dmdot_H2[1] c_dmdot_H2[2] c_dmdot_H2[3] variable dmdot_H2_1 equal f_dmA_valH2[1] variable dmdot_H2_2 equal f_dmA_valH2[2] variable dmdot_H2_3 equal f_dmA_valH2[3] -fix printdmdotH2 all print ${WI} "${time} ${dmdot_H2_1} ${dmdot_H2_2} ${dmdot_H2_3}" file dmdotH2.dat title "#time dmdot_1 dmdot_2 dmdot_3" +fix printdmdotH2 all print ${WI} "${time} ${dmdot_H2_1} ${dmdot_H2_2} ${dmdot_H2_3}" file dmdotH2.dat title "#time dmdot_1 dmdot_2 dmdot_3" compute fr_1 all reduce sum f_fracRed[1] f_fracRed[2] f_fracRed[3] -fix fr_d1 all ave/time 1 1 1 c_fr_1[1] c_fr_1[2] c_fr_1[3] +fix fr_d1 all ave/time 1 1 1 c_fr_1[1] c_fr_1[2] c_fr_1[3] variable fr_d1_1 equal f_fr_d1[1] variable fr_d1_2 equal f_fr_d1[2] variable fr_d1_3 equal f_fr_d1[3] @@ -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 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 ### -compute layerRad1 all reduce sum f_LayerRelRadii[1] -fix redRad1 all ave/time 1 1 1 c_layerRad1 +compute layerRad1 all reduce sum f_LayerRelRadii[1] +fix redRad1 all ave/time 1 1 1 c_layerRad1 variable rr1 equal f_redRad1 compute layerRad2 all reduce sum f_LayerRelRadii[2] -fix redRad2 all ave/time 1 1 1 c_layerRad2 +fix redRad2 all ave/time 1 1 1 c_layerRad2 variable rr2 equal f_redRad2 compute layerRad3 all reduce sum f_LayerRelRadii[3] -fix redRad3 all ave/time 1 1 1 c_layerRad3 +fix redRad3 all ave/time 1 1 1 c_layerRad3 variable rr3 equal f_redRad3 compute layerRad4 all reduce sum f_LayerRelRadii[4] -fix redRad4 all ave/time 1 1 1 c_layerRad4 +fix redRad4 all ave/time 1 1 1 c_layerRad4 variable rr4 equal f_redRad4 -fix printRelRadii all print ${WI} "${time} ${rr1} ${rr2} ${rr3} ${rr4}" file relRadii.dat title "#time relRad_1 relRad_2 relRad_3 relRad_4" +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 @@ -209,5 +209,6 @@ thermo 10 thermo_modify lost ignore norm no compute_modify thermo_temp dynamic yes -dump dmp all custom 100 ../DEM/post/dump*.liggghts_run id type x y z vx vy vz fx fy fz radius mass f_fracRed[1] f_fracRed[2] f_fracRed[3] -run 1 +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