From 06b0585ab197fc1c0db3e487bdee635bfbfc39f1 Mon Sep 17 00:00:00 2001 From: danielque Date: Fri, 25 Mar 2022 14:55:54 +0100 Subject: [PATCH] clean up DEM scripts in R2_FB clean up, slightly rearrange commands --- .../R2_FB/DEM/in.liggghts_init | 55 +++++++++-------- .../R2_FB/DEM/in.liggghts_run | 59 ++++++++++--------- 2 files changed, 63 insertions(+), 51 deletions(-) diff --git a/tutorials/cfdemSolverRhoPimpleChem/PolydisperseFluidizedBed/R2_FB/DEM/in.liggghts_init b/tutorials/cfdemSolverRhoPimpleChem/PolydisperseFluidizedBed/R2_FB/DEM/in.liggghts_init index 6fb9060f..ce507b89 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/PolydisperseFluidizedBed/R2_FB/DEM/in.liggghts_init +++ b/tutorials/cfdemSolverRhoPimpleChem/PolydisperseFluidizedBed/R2_FB/DEM/in.liggghts_init @@ -1,4 +1,13 @@ -# Particle insertion into domain +################################################################################ +# brief: chemistry in fluidized bed - particle insertion into domain # +# # +# Cf. M.E. Kinaci,T. Lichtenegger,S. Schneiderbauer, Chem. Eng. Sci. 227 (2020)# +# # +# authors: M.E. Kinaci, D. Queteschiner # +# date: Mar 2022 # +# copyright: 2022- JKU Linz # +################################################################################ + coarsegraining 7.0 model_check error atom_style granular atom_modify map array @@ -38,48 +47,48 @@ fix cylwalls all wall/gran model hertz tangential history primitive type 1 y # particle distributions and insertion region insreg1 cylinder y 0.0 0.0 0.034 0.00 0.15 units box -#insert Quartz particles +# iron-ore range +fix pts1 all particletemplate/sphere 51 atom_type 1 density constant 4300 radius constant 6.25e-05 +fix pts2 all particletemplate/sphere 41 atom_type 1 density constant 4300 radius constant 0.000125 +fix pts3 all particletemplate/sphere 31 atom_type 1 density constant 4300 radius constant 0.000188 +fix pts4 all particletemplate/sphere 21 atom_type 1 density constant 4300 radius constant 0.000375 + +fix pdd1 all particledistribution/discrete 1 4 pts1 0.154 pts2 0.332 pts3 0.286 pts4 0.228 + +# quartz particles fix pts5 all particletemplate/sphere 61 atom_type 2 density constant 2630 radius constant 0.00025 fix pdd2 all particledistribution/discrete 1 1 pts5 1.0 -#insert iron-ore range -fix pts1 all particletemplate/sphere 21 atom_type 1 density constant 4300 radius constant 0.000375 -fix pts2 all particletemplate/sphere 31 atom_type 1 density constant 4300 radius constant 0.000188 -fix pts3 all particletemplate/sphere 41 atom_type 1 density constant 4300 radius constant 0.000125 -fix pts4 all particletemplate/sphere 51 atom_type 1 density constant 4300 radius constant 6.25E-05 - -fix pdd1 all particledistribution/discrete 1 4 pts1 0.228 pts2 0.286 pts3 0.332 pts4 0.154 - fix ts_check all check/timestep/gran 10 0.1 0.1 # apply nve integration to all particles that are inserted as single particles fix integr all nve/sphere +# make groups +group ore type 1 +group quartz type 2 + +# screen output +thermo_style custom step atoms ke +thermo 1000 +thermo_modify lost ignore norm no +compute_modify thermo_temp dynamic yes + +# insert quartz particles fix ins2 all insert/pack seed 5331 distributiontemplate pdd2 & maxattempt 1000 insert_every once overlapcheck yes all_in yes vel constant 0.0 0.0 0.0 & region insreg1 mass_in_region 0.2 run 150000 +# insert iron-ore particles fix ins1 all insert/pack seed 5330 distributiontemplate pdd1 & maxattempt 1000 insert_every once overlapcheck yes all_in yes vel constant 0.0 0.0 0.0 & region insreg1 mass_in_region 0.365 -# make groups -group ore type 1 -group quartz type 2 - -# screen output -compute rke all erotate/sphere -thermo_style custom step atoms ke c_rke vol -thermo 1000 -thermo_modify lost ignore norm no -compute_modify thermo_temp dynamic yes - -# insert the first particles so that dump is not empty -run 1 dump dmp all custom 5000 post/dump.liggghts_init id type x y z vx vy vz fx fy fz radius mass run 300000 upto write_restart ../DEM/post/restart/liggghts.restart + diff --git a/tutorials/cfdemSolverRhoPimpleChem/PolydisperseFluidizedBed/R2_FB/DEM/in.liggghts_run b/tutorials/cfdemSolverRhoPimpleChem/PolydisperseFluidizedBed/R2_FB/DEM/in.liggghts_run index b23fa1be..2f111171 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/PolydisperseFluidizedBed/R2_FB/DEM/in.liggghts_run +++ b/tutorials/cfdemSolverRhoPimpleChem/PolydisperseFluidizedBed/R2_FB/DEM/in.liggghts_run @@ -1,7 +1,18 @@ -# chemistry in fluidized bed +################################################################################ +# brief: chemistry in fluidized bed - reduce Fe3O4 to FeO at 1023K (750 °C) # +# # +# Cf. M.E. Kinaci,T. Lichtenegger,S. Schneiderbauer, Chem. Eng. Sci. 227 (2020)# +# Note that reaction rate is scaled x10 # +# # +# authors: M.E. Kinaci, D. Queteschiner # +# date: Mar 2022 # +# copyright: 2022- JKU Linz # +################################################################################ + log ../DEM/log.liggghts thermo_log ../DEM/post/thermo.txt +variable rate_scale equal 10.0 variable cg equal 7.0 coarsegraining ${cg} model_check error @@ -19,9 +30,9 @@ processors 2 * 2 read_restart ../DEM/post/restart/liggghts.restart neighbor 1e-4 bin -neigh_modify delay 0 +neigh_modify delay 0 -# Material properties required for granular pair styles +# material properties for granular pair styles fix m1 all property/global youngsModulus peratomtype 5.e6 5.e6 fix m2 all property/global poissonsRatio peratomtype 0.45 0.45 fix m3 all property/global coefficientRestitution peratomtypepair 2 0.3 0.3 0.3 0.3 @@ -44,37 +55,28 @@ fix cylwalls all wall/gran model hertz tangential history primitive type 1 y fix ftco all property/global thermalConductivity peratomtype 1.4 1.4 fix ftca all property/global thermalCapacity peratomtype 3000 5000 +fix integr all nve/sphere + # re-make groups group ore type 1 group quartz type 2 -############################################### -fix ts_check all check/timestep/gran 10 0.1 0.1 - -############### +################################################################################ # cfd coupling fix cfd all couple/cfd couple_every 50 mpi fix cfd2 all couple/cfd/force +# transfer per-particle temperature and add convective heat flux +fix tconv all couple/cfd/convection T0 1023 -# apply nve integration to all particles that are inserted as single particles -fix integr all nve/sphere - -#compute kinetic energy of particles to see if they are moving changing -compute KinEn all ke -variable ke_tot equal c_KinEn - -# this one invokes heat transfer calculation, transfers per-particle temperature and adds convective heat flux to particles -fix tconv all couple/cfd/convection T0 1022 - -############### -# this should invoke chemistry +################################################################################ +# invoke chemistry coupling fix cfd3 ore couple/cfd/chemistry n_species 5 species_names H2 H2O CO CO2 N2 n_diff 2 diffusant_names CO H2 -# Activate for 3-layer unreacted core shrink model -fix cfd5 ore chem/shrink/core speciesA CO molMassA 0.02801 speciesC CO2 molMassC 0.04401 scale_reduction_rate 10.0 screen no -fix cfd6 ore chem/shrink/core speciesA H2 molMassA 0.00202 speciesC H2O molMassC 0.01801 scale_reduction_rate 10.0 screen no +# activate for 3-layer unreacted core shrink model +fix cfd5 ore chem/shrink/core speciesA CO molMassA 0.02801 speciesC CO2 molMassC 0.04401 scale_reduction_rate ${rate_scale} +fix cfd6 ore chem/shrink/core speciesA H2 molMassA 0.00202 speciesC H2O molMassC 0.01801 scale_reduction_rate ${rate_scale} -# Material properties for chemical reaction +# material properties for chemical reaction fix k0_CO ore property/atom k0_cfd5 vector yes no no 17 25 2700 fix Ea_CO ore property/atom Ea_cfd5 vector yes no no 69488 95000 130940 @@ -99,12 +101,13 @@ include ../DEM/in.liggghts_compute_output ################################################################################ # screen output -compute rke all erotate/sphere -thermo_style custom step atoms ke c_rke vol -thermo 10 +thermo_style custom step atoms ke +thermo 25 thermo_modify lost ignore norm no compute_modify thermo_temp dynamic yes -dump dmp all custom ${WI} ../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/vtk ${WI} ../DEM/post/liggghts_run*.vtk 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