From 55a7d967e00fbfc7b32a699c0de7745061202983 Mon Sep 17 00:00:00 2001 From: ekinaci Date: Fri, 18 Nov 2016 13:30:35 +0100 Subject: [PATCH] updated tutorial case --- .../3layerUnreactedCoreTest/CFD/rmass.dat | 4104 ----------------- .../3layerUnreactedCoreTest/CFD/shrink-1.dat | 166 - .../3layerUnreactedCoreTest/CFD/shrink.dat | 4104 ----------------- .../CFD/system/controlDict | 118 +- .../DEM/in.liggghts_init | 22 +- .../DEM/in.liggghts_run | 35 +- 6 files changed, 79 insertions(+), 8470 deletions(-) delete mode 100644 tutorials/cfdemSolverRhoPimpleChem/3layerUnreactedCoreTest/CFD/rmass.dat delete mode 100644 tutorials/cfdemSolverRhoPimpleChem/3layerUnreactedCoreTest/CFD/shrink-1.dat delete mode 100644 tutorials/cfdemSolverRhoPimpleChem/3layerUnreactedCoreTest/CFD/shrink.dat diff --git a/tutorials/cfdemSolverRhoPimpleChem/3layerUnreactedCoreTest/CFD/rmass.dat b/tutorials/cfdemSolverRhoPimpleChem/3layerUnreactedCoreTest/CFD/rmass.dat deleted file mode 100644 index b2da139d..00000000 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a/tutorials/cfdemSolverRhoPimpleChem/3layerUnreactedCoreTest/CFD/shrink-1.dat +++ /dev/null @@ -1,166 +0,0 @@ -# Time-averaged data for fix shrink1 -# TimeStep c_radreduce1 -25 0.035 -50 0.035 -75 0.035 -100 0.035 -125 0.035 -150 0.035 -175 0.035 -200 0.035 -225 0.035 -250 0.035 -275 0.035 -300 0.035 -325 0.035 -350 0.035 -375 0.035 -400 0.035 -425 0.035 -450 0.035 -475 0.035 -500 0.035 -525 0.035 -550 0.035 -575 0.035 -600 0.035 -625 0.035 -650 0.035 -675 0.035 -700 0.035 -725 0.035 -750 0.035 -775 0.035 -800 0.035 -825 0.035 -850 0.035 -875 0.035 -900 0.035 -925 0.035 -950 0.035 -975 0.035 -1000 0.035 -1025 0.035 -1050 0.035 -1075 0.035 -1100 0.035 -1125 0.035 -1150 0.035 -1175 0.035 -1200 0.035 -1225 0.035 -1250 0.035 -1275 0.035 -1300 0.035 -1325 0.035 -1350 0.035 -1375 0.035 -1400 0.035 -1425 0.035 -1450 0.035 -1475 0.035 -1500 0.035 -1525 0.035 -1550 0.035 -1575 0.035 -1600 0.035 -1625 0.035 -1650 0.035 -1675 0.035 -1700 0.035 -1725 0.035 -1750 0.035 -1775 0.035 -1800 0.035 -1825 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0.035 -3925 0.035 -3950 0.035 -3975 0.035 -4000 0.035 -4025 0.035 -4050 0.035 -4075 0.035 -4100 0.035 diff --git a/tutorials/cfdemSolverRhoPimpleChem/3layerUnreactedCoreTest/CFD/shrink.dat b/tutorials/cfdemSolverRhoPimpleChem/3layerUnreactedCoreTest/CFD/shrink.dat deleted file mode 100644 index 343607bb..00000000 --- a/tutorials/cfdemSolverRhoPimpleChem/3layerUnreactedCoreTest/CFD/shrink.dat +++ /dev/null @@ -1,4104 +0,0 @@ -# Time-averaged data for fix shrink -# TimeStep c_radreduce -1 0.035 -2 0.035 -3 0.035 -4 0.035 -5 0.035 -6 0.035 -7 0.035 -8 0.035 -9 0.035 -10 0.035 -11 0.035 -12 0.035 -13 0.035 -14 0.035 -15 0.035 -16 0.035 -17 0.035 -18 0.035 -19 0.035 -20 0.035 -21 0.035 -22 0.035 -23 0.035 -24 0.035 -25 0.035 -26 0.035 -27 0.035 -28 0.035 -29 0.035 -30 0.035 -31 0.035 -32 0.035 -33 0.035 -34 0.035 -35 0.035 -36 0.035 -37 0.035 -38 0.035 -39 0.035 -40 0.035 -41 0.035 -42 0.035 -43 0.035 -44 0.035 -45 0.035 -46 0.035 -47 0.035 -48 0.035 -49 0.035 -50 0.035 -51 0.035 -52 0.035 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a/tutorials/cfdemSolverRhoPimpleChem/3layerUnreactedCoreTest/CFD/system/controlDict +++ b/tutorials/cfdemSolverRhoPimpleChem/3layerUnreactedCoreTest/CFD/system/controlDict @@ -53,7 +53,7 @@ maxDeltaT 0.1; // ************************************************************************* // -libs ( +/*libs ( "libsampling.so" "libutilityFunctionObjects.so" "libOpenFOAM.so" @@ -84,18 +84,18 @@ functions ); expression "CO2*rho*Area*U"; } - - CO2_Mass_in_Volume + + OutletMassFlow-O2 { - type swakExpression; - valueType internalField; //patch; - //aliases{alpha alpha.water;} - //patchName outlet; - verbose true; - expression "rho*voidfraction*CO2*vol()"; - accumulations ( sum ); - outputControlMode timeStep; //outputTime; - outputInterval 1; + type patchExpression; + accumulations ( + sum + ); + patches ( + outlet + ); + expression "O2"; + verbose true; } OutletMassFlow-CO2 @@ -111,7 +111,41 @@ functions verbose true; autoInterpolate true; } +} */ + +// ************************************************************************* // + + /*CO2-Average1 + { + type fieldAverage; + functionObjectLibs ("libfieldFunctionObjects.so"); + enabled true; + outputControl outputTime; + + fields + ( + CO2 + { + mean on; + prime2Mean on; + base time; + } + ); + } + CO2_Mass_in_Volume + { + type swakExpression; + valueType internalField; //patch; + //aliases{alpha alpha.water;} + //patchName outlet; + verbose true; + expression "rho*voidfraction*CO2*vol()"; + accumulations ( sum ); + outputControlMode timeStep; //outputTime; + outputInterval 1; + } + CO2_Concentration_in_Volume { type swakExpression; @@ -137,53 +171,7 @@ functions outputControlMode timeStep; //outputTime; outputInterval 1; } - - O2_Concentration_in_Volume - { - type swakExpression; - valueType internalField; //patch; - //aliases{alpha alpha.water;} - //patchName outlet; - verbose true; - expression "O2"; - accumulations ( sum ); - outputControlMode timeStep; //outputTime; - outputInterval 1; - } - OutletMassFlow-O2 - { - type patchExpression; - accumulations ( - sum - ); - patches ( - outlet - ); - expression "O2"; - verbose true; - } -} - -// ************************************************************************* // - - /*CO2-Average1 - { - type fieldAverage; - functionObjectLibs ("libfieldFunctionObjects.so"); - enabled true; - outputControl outputTime; - - fields - ( - CO2 - { - mean on; - prime2Mean on; - base time; - } - ); - } species_CO2 // Name also used to identify output folder { type cellSource; @@ -202,6 +190,20 @@ functions ); } + + O2_Concentration_in_Volume + { + type swakExpression; + valueType internalField; //patch; + //aliases{alpha alpha.water;} + //patchName outlet; + verbose true; + expression "O2"; + accumulations ( sum ); + outputControlMode timeStep; //outputTime; + outputInterval 1; + } + O2-Average1 { type fieldAverage; diff --git a/tutorials/cfdemSolverRhoPimpleChem/3layerUnreactedCoreTest/DEM/in.liggghts_init b/tutorials/cfdemSolverRhoPimpleChem/3layerUnreactedCoreTest/DEM/in.liggghts_init index 16437fa3..46c37927 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/3layerUnreactedCoreTest/DEM/in.liggghts_init +++ b/tutorials/cfdemSolverRhoPimpleChem/3layerUnreactedCoreTest/DEM/in.liggghts_init @@ -23,12 +23,6 @@ fix m2 all property/global poissonsRatio peratomtype 0.45 fix m3 all property/global coefficientRestitution peratomtypepair 1 0.3 fix m4 all property/global coefficientFriction peratomtypepair 1 0.5 -# chemical reaction with 3 layer unreacted shrinking core -#fix OreReductionCO all chem/shrink/core speciesA O2 molMassA 31.99 speciesC CO2 molMassC 44.01 -# Material chemical properties required for chemical shrink style -#fix k0_OreReductionCO all property/global k0_OreReductionCO vector 1.0 1.0 1.0 #or atomtype -#fix Ea_OreReductionCO all property/global Ea_ vector 0.5 0.5 0.5 #or "" - # pair style pair_style gran model hertz tangential history # Hertzian without cohesion pair_coeff * * @@ -45,22 +39,20 @@ fix ywalls2 all wall/gran model hertz tangential history primitive type 1 yp fix zwalls1 all wall/gran model hertz tangential history primitive type 1 zplane 0.0 fix zwalls2 all wall/gran model hertz tangential history primitive type 1 zplane 0.5 -#create_atoms 1 random 2 1 NULL -#set atom * diameter 0.07 density 2267 vx 0 vy 0 vz 0 - # create single particle in a specific spot create_atoms 1 single 0.75 .31 0.31 units box -set atom 1 diameter 0.07 density 2267 vx 0 vy 0 vz 0 +set atom 1 diameter 0.07 density 2267 vx 0 vy 0 vz 0 +group Ore id 1 # particle distributions and insertion -#region bc block 0.5 0.75 0.15 0.25 0.15 0.25 units box -#fix pts1 all particletemplate/sphere 1 atom_type 1 density constant 2267 radius constant 0.035 -#fix pdd1 all particledistribution/discrete 1 1 pts1 1.0 +# region bc block 0.5 0.75 0.15 0.25 0.15 0.25 units box +# fix pts1 all particletemplate/sphere 1 atom_type 1 density constant 2267 radius constant 0.035 +# fix pdd1 all particledistribution/discrete 1 1 pts1 1.0 -#fix ins all insert/pack seed 100001 distributiontemplate pdd1 vel constant 0. 0. 0. insert_every once overlapcheck yes all_in yes particles_in_region 1 region bc +# fix ins all insert/pack seed 100001 distributiontemplate pdd1 vel constant 0. 0. 0. insert_every once overlapcheck yes all_in yes particles_in_region 1 region bc # apply nve integration to all particles that are inserted as single particles -#fix integr all nve/sphere +# fix integr all nve/sphere # screen output compute rke all erotate/sphere diff --git a/tutorials/cfdemSolverRhoPimpleChem/3layerUnreactedCoreTest/DEM/in.liggghts_run b/tutorials/cfdemSolverRhoPimpleChem/3layerUnreactedCoreTest/DEM/in.liggghts_run index d5b5507c..0f1b48e4 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/3layerUnreactedCoreTest/DEM/in.liggghts_run +++ b/tutorials/cfdemSolverRhoPimpleChem/3layerUnreactedCoreTest/DEM/in.liggghts_run @@ -18,9 +18,7 @@ read_restart ../DEM/post/restart/liggghts.restart neighbor 0.0005 bin neigh_modify delay 0 binsize 0.01 ##0.01 - # Material properties required for granular pair styles - fix m1 all property/global youngsModulus peratomtype 5.e6 fix m2 all property/global poissonsRatio peratomtype 0.45 fix m3 all property/global coefficientRestitution peratomtypepair 1 0.3 @@ -49,36 +47,27 @@ fix cfd2 all couple/cfd/force # this should invoke chemistry fix cfd3 all couple/cfd/chemistry n_species 2 species_names O2 CO2 -# this should shrink the particle +# Activate for shrinking particle model #fix cfd4 all chem/shrink speciesA O2 molMassA 31.99 speciesC CO2 molMassC 44.01 molMassB 12.01 k 2.5e3 rdef hertzpct 0.2 -#fix cfd4 all chem/shrink speciesA O2 molMassA 31.99 speciesC CO2 molMassC 44.01 molMassB 12.01 k 7.60e5 rmin 0.005 +#fix cfd4 all chem/shrink speciesA O2 molMassA 31.99 speciesC CO2 molMassC 44.01 molMassB 12.01 k 7.60e5 rmin 0.005 -# chemical reaction with 3 layer unreacted shrinking core -fix OreReductionCO all chem/shrink/core speciesA O2 molMassA 31.99 speciesC CO2 molMassC 44.01 -# Chemical properties for unreacted shrink core +# Activate for 3-layer unreacted core shrink model +fix OreReductionCO Ore chem/shrink/core speciesA O2 molMassA 31.99 speciesC CO2 molMassC 44.01 + +# Chemical properties for unreacted shrink core (activate only when chem/shrink/core is active) fix k0 all property/global k0_OreReductionCO vector 2700 25 17 fix Ea all property/global Ea_OreReductionCO vector 113.859 73.674 69.488 -# Material properties for unreacted chemical shrink core -#fix density all property/global density_all vector 5.24 5.17 5.74 7.87 -#fix molMass all property/global molMass_all vector 156 231.533 71.844 55.845 +# Material properties for unreacted chemical shrink core (activate only when chem/shrink/core is active) +fix density Ore property/global density_Ore vector 5.24 5.17 5.74 7.87 +fix molMass Ore property/global molMass_Ore vector 156 231.533 71.844 55.845 + +# define layer radius +#fix layerRelRad all property/atom layerradii vector yes no no 0. 0. 0. 0. # apply nve integration to all particles that are inserted as single particles fix integr all nve/sphere -# print radius change according to timestep -compute radChange all property/atom radius -compute radreduce all reduce sum c_radChange -fix shrink all ave/time 1 1 1 c_radreduce file shrink.dat - -compute radChange1 all property/atom radius -compute radreduce1 all reduce max c_radChange1 -fix shrink1 all ave/time 25 1 25 c_radreduce1 file shrink-1.dat - -compute masschange all property/atom mass -compute massreduce all reduce sum c_masschange -fix rmass all ave/time 1 1 1 c_massreduce file rmass.dat - # screen output compute rke all erotate/sphere thermo_style custom step atoms ke c_rke vol