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Adapted tutorial case for Arrhenius-shrinking particle.

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This commit is contained in:
Thomas Lichtenegger
2017-07-10 14:08:39 +02:00
parent d520a8f642
commit 077b355767
2 changed files with 11 additions and 4 deletions
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4
tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model_multispecies/DEM/in.liggghts_init
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@ -42,8 +42,8 @@ fix zwalls2 all wall/gran model hertz tangential history primitive type 1 zp
# create single particle in a specific spot
create_atoms 1 single 7.0 2.5 2.5 units box
create_atoms 1 single 8.0 2.5 2.5 units box
set atom 1 diameter 0.2 density 2267 vx 0 vy 0 vz 0
set atom 2 diameter 0.2 density 2267 vx 0 vy 0 vz 0
set atom 1 diameter 0.2 density 800 vx 0 vy 0 vz 0
set atom 2 diameter 0.2 density 800 vx 0 vy 0 vz 0
# screen output

11
tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model_multispecies/DEM/in.liggghts_run
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@ -52,8 +52,15 @@ fix cfd2 all couple/cfd/force
fix cfd3 all couple/cfd/chemistry n_species 5 species_names O2 CO2 N2 CO O
# this should shrink the particle
fix cfd4 all chem/shrink speciesA O2 molMassA 31.99 speciesC CO2 molMassC 44.01 molMassB 12.01 k 2.5e1 rmin 0.005 nevery 100
fix cfd5 all chem/shrink speciesA CO2 molMassA 44.01 speciesC CO molMassC 28.01 nuC 2 molMassB 12.01 k 2.5e1 rmin 0.005 nevery 100
#fix cfd4 all chem/shrink speciesA O2 molMassA 31.99 speciesC CO2 molMassC 44.01 molMassB 12.01 k 2.5e1 rmin 0.005 nevery 100 screen yes
#fix cfd5 all chem/shrink speciesA CO2 molMassA 44.01 speciesC CO molMassC 28.01 nuC 2 molMassB 12.01 k 2.5e1 rmin 0.005 nevery 100
# values for k0 and T0 according to Shen et al., Fuel (2011) with a coke density of 800 kg / m^3
# C + O2 -> CO2 k0 = 4e3 m/s T0 = 10855 K
# C + CO2 -> 2CO k0 = 6e6 m/s T0 = 29018 K
fix cfd4 all chem/shrink/Arrhenius speciesA O2 molMassA 31.99 speciesC CO2 molMassC 44.01 molMassB 12.01 rmin 0.005 nevery 100 screen yes k 4.0e3 T 10855
fix cfd5 all chem/shrink/Arrhenius speciesA CO2 molMassA 44.01 speciesC CO molMassC 28.01 nuC 2 molMassB 12.01 rmin 0.005 nevery 100 screen yes k 6e6 T 29018
# apply nve integration to all particles that are inserted as single particles
fix integr all nve/sphere