update tutorial case

tutorials/cfdemSolverRhoPimpleChem/test_case/Allrun.sh

@@ -6,10 +6,20 @@
 # Christoph Goniva - Sept. 2010
 #===================================================================#
 
+#- source CFDEM env vars
+. ~/.bashrc
+
+#- include functions
+source $CFDEM_SRC_DIR/lagrangian/cfdemParticle/etc/functions.sh
+
 #- define variables
 casePath="$(dirname "$(readlink -f ${BASH_SOURCE[0]})")"
-export casePath
+headerText="test_case"
+logfileName="$casePath/log_$headerText"
+solverName="cfdemSolverRhoPimpleChem"
+nrProcs="4"
 
+export casePath
 # check if mesh was built
 if [ -f "$casePath/CFD/constant/polyMesh/points" ]; then
     echo "mesh was built before - using old mesh"
@@ -26,6 +36,11 @@ else
     $casePath/parDEMrun.sh
 fi
 
+#echo "Run Simulation"
+#cd $casePath/CFD
+#decomposePar    
+#mpirun -np $nrProcs $solverName -parallel | tee -a $logfileName 
+
 #- run parallel CFD-DEM in new terminal
-gnome-terminal -e "bash $casePath/parCFDDEMrun.sh" 
+#gnome-terminal -e "bash $casePath/parCFDDEMrun.sh"
-#bash $casePath/parCFDDEMrun.sh
+bash $casePath/parCFDDEMrun.sh 

tutorials/cfdemSolverRhoPimpleChem/test_case/CFD/system/controlDict

@@ -23,13 +23,13 @@ startTime       0;
 
 stopAt          endTime;
 
-endTime         0.5;
+endTime         3;
 
 deltaT          0.0001;
 
 writeControl    adjustableRunTime; // timeStep; // //runTime;//
 
-writeInterval   0.05;
+writeInterval   0.5;
 
 purgeWrite      0;
 

tutorials/cfdemSolverRhoPimpleChem/test_case/DEM/in.liggghts_run

@@ -60,19 +60,19 @@ fix     cfd3 all couple/cfd/chemistry n_species 4 species_names CO CO2 O2 N2
 fix     cfd5 all chem/shrink/core speciesA CO molMassA 28.01 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_cfd5 vector 2700 25 17
-#fix     Ea all property/global Ea_cfd5 vector 113859 73674 69488
 fix     k0 all property/global k0_cfd5 vector 17 25 2700
 fix     Ea all property/global Ea_cfd5 vector 69488 73674 113859
 
+# particle porosities adn tortuosity
+fix     porosity        all property/global porosity_       scalar 0.15
+fix     tortuosity      all property/global tortuosity_     scalar 3
+fix     pore_diameter   all property/global pore_diameter_  scalar 3.91e-6
+
 # Material properties for unreacted chemical shrink core (activate only when chem/shrink/core is active)
-#fix     density all property/global density_all vector 5240 5170 5740 7870
-#fix     molMass all property/global molMass_all vector 156 231.533 71.844 55.845
 fix     density all property/global density_all vector 7870 5740 5170 5240 
 fix     molMass all property/global molMass_all vector 55.845 71.844 231.533 156
 
 # define layer radius
-#fix     layerRelRad all property/atom relRadii vector yes no no 0.3 0.5 0.6 1.0
 fix     layerRelRad all property/atom relRadii vector yes no no 1.0 0.6 0.5 0.3
 
 # apply nve integration to all particles that are inserted as single particles
@@ -82,7 +82,7 @@ fix     integr all nve/sphere
 ## DEBUG ##
 compute masschange all property/atom mass
 compute massreduce all reduce sum c_masschange
-fix     rmass all ave/time 1 1 25 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]
 fix     redRad1 all ave/time 100 1 100 c_layerRad1 file relRad1.dat
@@ -99,19 +99,19 @@ fix     redRad4 all ave/time 100 1 100 c_layerRad4 file relRad4.dat
 
 variable    rad_fe  atom   "f_layerRelRad[1]*radius"
 compute r_fe    all reduce  sum v_rad_fe
-fix         r_fe1   all     ave/time    25  1   25  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"
 compute     r_w    all     reduce      sum v_rad_w
-fix         r_w1   all     ave/time    25  1   25  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"
 compute     r_m    all     reduce      sum v_rad_m
-fix         r_m1   all     ave/time    25  1   25  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"
 compute     r_h    all     reduce      sum v_rad_h
-fix         r_h1   all     ave/time    25  1   25  c_r_h  file    rh.dat 
+fix         r_h1   all     ave/time    100  1   100  c_r_h  file    rh.dat 
 
 ###############################################
 # screen output
@@ -121,6 +121,6 @@ thermo          1000
 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 ix iy iz vx vy vz fx fy fz omegax omegay omegaz radius 
+dump        dmp all custom 10000 ../DEM/post/dump.liggghts_run id type x y z ix iy iz vx vy vz fx fy fz omegax omegay omegaz radius 
 
 run         1

tutorials/cfdemSolverRhoPimpleChem/test_case/postproc.sh

@@ -1,9 +1,9 @@
 #!/bin/bash
 
-grep "dmB\[0]" log_3layerUnreactedShrinkingCore > dmB0.dat
+grep "dmB\[0]" log_test_case > dmB0.dat
-grep "dmB\[1]" log_3layerUnreactedShrinkingCore > dmB1.dat
+grep "dmB\[1]" log_test_case > dmB1.dat
-grep "dmB\[2]" log_3layerUnreactedShrinkingCore > dmB2.dat
+grep "dmB\[2]" log_test_case > dmB2.dat
-grep "dmB\[3]" log_3layerUnreactedShrinkingCore > dmB3.dat
+grep "dmB\[3]" log_test_case > dmB3.dat
 #grep -n "pre-layerMass[0]:" log_3layerUnreactedShrinkingCore > pre_particle_mass0.dat
 #grep -n "pre-layerMass[1]:" log_3layerUnreactedShrinkingCore > pre_particle_mass1.dat
 #grep -n "pre-layerMass[2]:" log_3layerUnreactedShrinkingCore > pre_particle_mass2.dat