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clean up DEM scripts in R2_FB

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clean up, slightly rearrange commands
This commit is contained in:
danielque
2022-03-25 14:55:54 +01:00
parent 6834013deb
commit 06b0585ab1
2 changed files with 63 additions and 51 deletions
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55
tutorials/cfdemSolverRhoPimpleChem/PolydisperseFluidizedBed/R2_FB/DEM/in.liggghts_init
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@ -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 coarsegraining 7.0 model_check error
atom_style granular atom_style granular
atom_modify map array 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 # particle distributions and insertion
region insreg1 cylinder y 0.0 0.0 0.034 0.00 0.15 units box 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 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 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 fix ts_check all check/timestep/gran 10 0.1 0.1
# apply nve integration to all particles that are inserted as single particles # apply nve integration to all particles that are inserted as single particles
fix integr all nve/sphere 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 & 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 & 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 region insreg1 mass_in_region 0.2
run 150000 run 150000
# insert iron-ore particles
fix ins1 all insert/pack seed 5330 distributiontemplate pdd1 & 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 & 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 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 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 run 300000 upto
write_restart ../DEM/post/restart/liggghts.restart write_restart ../DEM/post/restart/liggghts.restart

59
tutorials/cfdemSolverRhoPimpleChem/PolydisperseFluidizedBed/R2_FB/DEM/in.liggghts_run
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@ -1,7 +1,18 @@
# chemistry in fluidized bed ################################################################################
# brief: chemistry in fluidized bed - reduce Fe3O4 to FeO at 1023K (750 <20>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 log ../DEM/log.liggghts
thermo_log ../DEM/post/thermo.txt thermo_log ../DEM/post/thermo.txt
variable rate_scale equal 10.0
variable cg equal 7.0 variable cg equal 7.0
coarsegraining ${cg} model_check error coarsegraining ${cg} model_check error
@ -19,9 +30,9 @@ processors 2 * 2
read_restart ../DEM/post/restart/liggghts.restart read_restart ../DEM/post/restart/liggghts.restart
neighbor 1e-4 bin 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 m1 all property/global youngsModulus peratomtype 5.e6 5.e6
fix m2 all property/global poissonsRatio peratomtype 0.45 0.45 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 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 ftco all property/global thermalConductivity peratomtype 1.4 1.4
fix ftca all property/global thermalCapacity peratomtype 3000 5000 fix ftca all property/global thermalCapacity peratomtype 3000 5000
fix integr all nve/sphere
# re-make groups # re-make groups
group ore type 1 group ore type 1
group quartz type 2 group quartz type 2
############################################### ################################################################################
fix ts_check all check/timestep/gran 10 0.1 0.1
###############
# cfd coupling # cfd coupling
fix cfd all couple/cfd couple_every 50 mpi fix cfd all couple/cfd couple_every 50 mpi
fix cfd2 all couple/cfd/force 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 # invoke chemistry coupling
#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
fix cfd3 ore couple/cfd/chemistry n_species 5 species_names H2 H2O CO CO2 N2 n_diff 2 diffusant_names CO H2 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 # 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 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 10.0 screen no 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 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 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 # screen output
compute rke all erotate/sphere thermo_style custom step atoms ke
thermo_style custom step atoms ke c_rke vol thermo 25
thermo 10
thermo_modify lost ignore norm no thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes 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