diff --git a/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model_multispecies/DEM/in.liggghts_init b/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model_multispecies/DEM/in.liggghts_init index 0628d58f..c2442368 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model_multispecies/DEM/in.liggghts_init +++ b/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model_multispecies/DEM/in.liggghts_init @@ -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 diff --git a/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model_multispecies/DEM/in.liggghts_run b/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model_multispecies/DEM/in.liggghts_run index d27dba70..110f436d 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model_multispecies/DEM/in.liggghts_run +++ b/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model_multispecies/DEM/in.liggghts_run @@ -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