From c13aece161daae482b1af35ea29fe6a8fbb79672 Mon Sep 17 00:00:00 2001 From: danielque Date: Thu, 17 Sep 2020 16:58:51 +0200 Subject: [PATCH] update chemistry tutorials [ci skip] adjust setup to changes made in the fix chem/shrink/core implementation in LIGGGHTS (cf. commit abe32ee) --- .../R2_FB/DEM/in.liggghts_run | 16 ++++------------ .../30CO6H2_Hematite/DEM/in.liggghts_run | 15 ++++----------- .../33CO3H2_Hematite/DEM/in.liggghts_run | 15 ++++----------- .../GOD0k1_Hematite/DEM/in.liggghts_run | 15 ++++----------- .../ISO4695/DEM/in.liggghts_run | 15 ++++----------- 5 files changed, 20 insertions(+), 56 deletions(-) diff --git a/tutorials/cfdemSolverRhoPimpleChem/PolydisperseFluidizedBed/R2_FB/DEM/in.liggghts_run b/tutorials/cfdemSolverRhoPimpleChem/PolydisperseFluidizedBed/R2_FB/DEM/in.liggghts_run index 294c8981..a913273a 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/PolydisperseFluidizedBed/R2_FB/DEM/in.liggghts_run +++ b/tutorials/cfdemSolverRhoPimpleChem/PolydisperseFluidizedBed/R2_FB/DEM/in.liggghts_run @@ -81,22 +81,14 @@ fix k0_H2 ore property/atom k0_cfd6 vector yes no no 30 23 160 fix Ea_H2 ore property/atom Ea_cfd6 vector yes no no 63627 85000 105908 # particle parameters -fix porosity ore property/atom porosity_ vector yes no no 0.61 0.34 0.19 0.17 -fix tortuosity ore property/global tortuosity_ scalar 3 -fix pore_diameter ore property/global pore_diameter_ scalar 1.e-7 - +fix porosity ore property/global porosity_ore vector 0.61 0.34 0.19 0.17 +fix tortuosity ore property/global tortuosity_ore scalar 3 +fix pore_diameter ore property/global pore_diameter_ore scalar 1.e-7 +fix layerDensities ore property/global density_ore vector 7870. 5740. 5170. 5240. # define layer properties fix LayerRelRadii ore property/atom relRadii vector yes no no 1.0 0.998 0.995 0.98 -### define fix for mass layer - initial testing -fix LayerMasses ore property/atom massLayer vector yes no no 0. 0. 0. 0. -fix LayerDensities ore property/global density_ore vector 7870. 5740. 5170. 5240. - -## define fix for rho_eff and fracRed - initialize as zero -fix fracRed ore property/atom fracRed_ore vector yes no no 0. 0. 0. -fix rhoeff ore property/atom rhoeff vector yes no no 0. 0. 0. 0. - ############### # Write data into files for post-processing group part type 1 diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/DEM/in.liggghts_run b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/DEM/in.liggghts_run index dda39f2a..2e55c19d 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/DEM/in.liggghts_run +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/DEM/in.liggghts_run @@ -69,21 +69,14 @@ fix k0_H2 all property/atom k0_cfd6 vector yes no no 30 23 160 fix Ea_H2 all property/atom Ea_cfd6 vector yes no no 63627 71162 92092 # particle porosity/tortuosity/pore diameter -fix porosity all property/atom porosity_ vector yes no no 0.65 0.31 0.16 0.15 -fix tortuosity all property/global tortuosity_ scalar 3 -fix pore_diameter all property/global pore_diameter_ scalar 7e-7 +fix porosity all property/global porosity_all vector 0.65 0.31 0.16 0.15 +fix tortuosity all property/global tortuosity_all scalar 3 +fix pore_diameter all property/global pore_diameter_all scalar 7e-7 +fix layerDensities all property/global density_all vector 7870. 5740. 5170. 5240. # define layer properties fix LayerRelRadii all property/atom relRadii vector yes no no 1.0 0.998 0.995 0.98 -# define fix for mass layer - initial testing -fix LayerMasses all property/atom massLayer vector yes no no 0. 0. 0. 0. -fix LayerDensities all property/global density_all vector 7870. 5740. 5170. 5240. - -# define fix for rho_eff and fracRed - initialize as zero -fix fracRed all property/atom fracRed_all vector yes no no 0. 0. 0. -fix rhoeff all property/atom rhoeff vector yes no no 0. 0. 0. 0. - ############### # Write data into files for post-processing diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/33CO3H2_Hematite/DEM/in.liggghts_run b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/33CO3H2_Hematite/DEM/in.liggghts_run index 6855dcbc..7a526742 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/33CO3H2_Hematite/DEM/in.liggghts_run +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/33CO3H2_Hematite/DEM/in.liggghts_run @@ -69,21 +69,14 @@ fix k0_H2 all property/atom k0_cfd6 vector yes no no 30 23 160 fix Ea_H2 all property/atom Ea_cfd6 vector yes no no 63627 71162 92092 # particle porosity/tortuosity/pore diameter -fix porosity all property/atom porosity_ vector yes no no 0.65 0.31 0.16 0.15 -fix tortuosity all property/global tortuosity_ scalar 3 -fix pore_diameter all property/global pore_diameter_ scalar 7e-7 +fix porosity all property/global porosity_all vector 0.65 0.31 0.16 0.15 +fix tortuosity all property/global tortuosity_all scalar 3 +fix pore_diameter all property/global pore_diameter_all scalar 7e-7 +fix layerDensities all property/global density_all vector 7870. 5740. 5170. 5240. # define layer properties fix LayerRelRadii all property/atom relRadii vector yes no no 1.0 0.998 0.995 0.98 -### define fix for mass layer - initial testing -fix LayerMasses all property/atom massLayer vector yes no no 0. 0. 0. 0. -fix LayerDensities all property/global density_all vector 7870. 5740. 5170. 5240. - -## define fix for rho_eff and fracRed - initialize as zero -fix fracRed all property/atom fracRed_all vector yes no no 0. 0. 0. -fix rhoeff all property/atom rhoeff vector yes no no 0. 0. 0. 0. - ############### # Write data into files for post-processing diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/DEM/in.liggghts_run b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/DEM/in.liggghts_run index 07b1287d..c74f45c8 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/DEM/in.liggghts_run +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/DEM/in.liggghts_run @@ -65,21 +65,14 @@ fix k0_CO all property/atom k0_cfd5 vector yes no no 17 25 2700 fix Ea_CO all property/atom Ea_cfd5 vector yes no no 69488 73674 113859 # particle porosity/tortuosity/pore diameter -fix porosity all property/atom porosity_ vector yes no no 0.65 0.31 0.16 0.15 -fix tortuosity all property/global tortuosity_ scalar 3 -fix pore_diameter all property/global pore_diameter_ scalar 5.5e-7 +fix porosity all property/global porosity_all vector 0.65 0.31 0.16 0.15 +fix tortuosity all property/global tortuosity_all scalar 3 +fix pore_diameter all property/global pore_diameter_all scalar 5.5e-7 +fix layerDensities all property/global density_all vector 7870. 5740. 5170. 5240. # define layer properties fix LayerRelRadii all property/atom relRadii vector yes no no 1.0 0.998 0.995 0.98 -### define fix for mass layer - initial testing -fix LayerMasses all property/atom massLayer vector yes no no 0. 0. 0. 0. -fix LayerDensities all property/global density_all vector 7870. 5740. 5170. 5240. - -## define fix for rho_eff and fracRed - initialize as zero -fix fracRed all property/atom fracRed_all vector yes no no 0. 0. 0. -fix rhoeff all property/atom rhoeff vector yes no no 0. 0. 0. 0. - ############### # Write data into files for post-processing diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/DEM/in.liggghts_run b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/DEM/in.liggghts_run index 214756b5..7366d955 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/DEM/in.liggghts_run +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/DEM/in.liggghts_run @@ -65,21 +65,14 @@ fix k0_CO all property/atom k0_cfd5 vector yes no no 17 25 2700 fix Ea_CO all property/atom Ea_cfd5 vector yes no no 69488 73674 113859 # particle porosity/tortuosity/pore diameter -fix porosity all property/atom porosity_ vector yes no no 0.65 0.31 0.16 0.15 -fix tortuosity all property/global tortuosity_ scalar 3 -fix pore_diameter all property/global pore_diameter_ scalar 5.5e-7 +fix porosity all property/global porosity_all vector 0.65 0.31 0.16 0.15 +fix tortuosity all property/global tortuosity_all scalar 3 +fix pore_diameter all property/global pore_diameter_all scalar 5.5e-7 +fix layerDensities all property/global density_all vector 7870. 5740. 5170. 5240. # define layer properties fix LayerRelRadii all property/atom relRadii vector yes no no 1.0 0.998 0.995 0.98 -### define fix for mass layer - initial testing -fix LayerMasses all property/atom massLayer vector yes no no 0. 0. 0. 0. -fix LayerDensities all property/global density_all vector 7870. 5740. 5170. 5240. - -## define fix for rho_eff and fracRed - initialize as zero -fix fracRed all property/atom fracRed_all vector yes no no 0. 0. 0. -fix rhoeff all property/atom rhoeff vector yes no no 0. 0. 0. 0. - ############### # Write data into files for post-processing