diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/DEM/in.liggghts_run b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/DEM/in.liggghts_run index 146214c3..e115d2c3 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/DEM/in.liggghts_run +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/DEM/in.liggghts_run @@ -51,8 +51,8 @@ fix cfd2 all couple/cfd/force fix cfd3 all 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 all chem/shrink/core speciesA CO molMassA 0.02801 speciesC CO2 molMassC 0.04401 kch2 0.375161 screen no nevery 1 -fix cfd6 all chem/shrink/core speciesA H2 molMassA 0.00202 speciesC H2O molMassC 0.01801 kch2 0.0044738 screen no nevery 1 +fix cfd5 all chem/shrink/core speciesA CO molMassA 0.02801 speciesC CO2 molMassC 0.04401 kch2 0.375161 screen no nevery 1 +fix cfd6 all chem/shrink/core speciesA H2 molMassA 0.00202 speciesC H2O molMassC 0.01801 kch2 0.0044738 screen no nevery 1 #0.34 #0.06 @@ -61,12 +61,12 @@ fix cfd6 all chem/shrink/core speciesA H2 molMassA 0.00202 speciesC H2O molM fix k0_CO all property/global k0_cfd5 vector 17 25 2700 fix Ea_CO all property/global Ea_cfd5 vector 69488 73674 113859 -fix k0_H2 all property/global k0_cfd6 vector 30 23 160 -fix Ea_H2 all property/global Ea_cfd6 vector 63627 71162 92092 +fix k0_H2 all property/global k0_cfd6 vector 30 23 160 +fix Ea_H2 all property/global Ea_cfd6 vector 63627 71162 92092 # particle porosity/tortuosity/pore diameter -fix porosity all property/atom porosity_ vector yes no no 0.598 0.2122 0.0399 0.02 -fix tortuosity all property/global tortuosity_ scalar 3 +fix porosity all property/atom porosity_ vector yes no no 0.598 0.2122 0.0399 0.02 +fix tortuosity all property/global tortuosity_ scalar 3 fix pore_diameter all property/global pore_diameter_ scalar 1e-6 # Material properties for unreacted chemical shrink core (activate only when chem/shrink/core is active) @@ -77,17 +77,17 @@ fix molMass all property/global molMass_all vector 0.055845 0.071844 0.23153 fix layerRelRad all property/atom relRadii vector yes no no 1.0 0.998 0.995 0.98 # define fix for mass layer - initial testing -fix massLayer all property/atom massLayer vector no no no 0. 0. 0. 0. +fix massLayer all property/atom massLayer vector no no no 0. 0. 0. 0. ## debug fixes ## # fix to compute fracRed 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. -fix Aterm all property/atom Aterm vector yes no no 0. 0. 0. -fix Bterm all property/atom Bterm vector yes no no 0. 0. 0. -fix Massterm all property/atom Massterm scalar yes no no 0. -fix effDiffBinary all property/atom effDiffBinary vector yes no no 0. 0. 0. -fix effDiffKnud all property/atom effDiffKnud vector yes no no 0. 0. 0. +fix Aterm all property/atom Aterm vector yes no no 0. 0. 0. +fix Bterm all property/atom Bterm vector yes no no 0. 0. 0. +fix Massterm all property/atom Massterm scalar yes no no 0. +fix effDiffBinary all property/atom effDiffBinary vector yes no no 0. 0. 0. +fix effDiffKnud all property/atom effDiffKnud vector yes no no 0. 0. 0. # apply nve integration to all particles that are inserted as single particles # fix integr all nve/sphere @@ -114,48 +114,48 @@ fix redRad4 all ave/time 1000 1 1000 c_layerRad4 file relRad4.dat #### give information to file compute Aterm_red all reduce sum f_Aterm[1] f_Aterm[2] f_Aterm[3] -fix Aterm1 all ave/time 100 1 100 c_Aterm_red[1] c_Aterm_red[2] c_Aterm_red[3] +fix Aterm1 all ave/time 100 1 100 c_Aterm_red[1] c_Aterm_red[2] c_Aterm_red[3] variable a1 equal f_Aterm1[1] variable a2 equal f_Aterm1[2] variable a3 equal f_Aterm1[3] compute Bterm_red all reduce sum f_Bterm[1] f_Bterm[2] f_Bterm[3] -fix Bterm1 all ave/time 100 1 100 c_Bterm_red[1] c_Bterm_red[2] c_Bterm_red[3] +fix Bterm1 all ave/time 100 1 100 c_Bterm_red[1] c_Bterm_red[2] c_Bterm_red[3] variable b1 equal f_Bterm1[1] variable b2 equal f_Bterm1[2] variable b3 equal f_Bterm1[3] compute Massterm_red all reduce sum f_Massterm -fix Massterm1 all ave/time 100 1 100 c_Massterm_red +fix Massterm1 all ave/time 100 1 100 c_Massterm_red variable mt1 equal f_Massterm1 compute fracRedTerm all reduce sum f_fracRed[1] f_fracRed[2] f_fracRed[3] -fix fracRed1 all ave/time 100 1 100 c_fracRedTerm[1] c_fracRedTerm[2] c_fracRedTerm[3] +fix fracRed1 all ave/time 100 1 100 c_fracRedTerm[1] c_fracRedTerm[2] c_fracRedTerm[3] variable fr1 equal f_fracRed1[1] variable fr2 equal f_fracRed1[2] variable fr3 equal f_fracRed1[3] compute effDiffBinary_red all reduce sum f_effDiffBinary[1] f_effDiffBinary[2] f_effDiffBinary[3] -fix effDiffBinary1 all ave/time 1000 1 1000 c_effDiffBinary_red[1] c_effDiffBinary_red[2] c_effDiffBinary_red[3] +fix effDiffBinary1 all ave/time 1000 1 1000 c_effDiffBinary_red[1] c_effDiffBinary_red[2] c_effDiffBinary_red[3] variable dij1 equal f_effDiffBinary1[1] variable dij2 equal f_effDiffBinary1[2] variable dij3 equal f_effDiffBinary1[3] compute effDiffKnud_red all reduce sum f_effDiffKnud[1] f_effDiffKnud[2] f_effDiffKnud[3] -fix effDiffKnud1 all ave/time 1000 1 1000 c_effDiffKnud_red[1] c_effDiffKnud_red[2] c_effDiffKnud_red[3] +fix effDiffKnud1 all ave/time 1000 1 1000 c_effDiffKnud_red[1] c_effDiffKnud_red[2] c_effDiffKnud_red[3] variable dik1 equal f_effDiffKnud1[1] variable dik2 equal f_effDiffKnud1[2] variable dik3 equal f_effDiffKnud1[3] compute porosity_red all reduce sum f_porosity[1] f_porosity[2] f_porosity[3] f_porosity[4] -fix porosity1 all ave/time 1000 1 1000 c_porosity_red[1] c_porosity_red[2] c_porosity_red[3] c_porosity_red[4] +fix porosity1 all ave/time 1000 1 1000 c_porosity_red[1] c_porosity_red[2] c_porosity_red[3] c_porosity_red[4] variable p1 equal f_porosity1[1] variable p2 equal f_porosity1[2] variable p3 equal f_porosity1[3] variable p4 equal f_porosity1[4] compute mass_layer all reduce sum f_massLayer[1] f_massLayer[2] f_massLayer[3] f_massLayer[4] -fix massLayerPrintout all ave/time 100 1 100 c_mass_layer[1] c_mass_layer[2] c_mass_layer[3] c_mass_layer[4] +fix massLayerPrintout all ave/time 100 1 100 c_mass_layer[1] c_mass_layer[2] c_mass_layer[3] c_mass_layer[4] variable mL1 equal f_massLayerPrintout[1] variable mL2 equal f_massLayerPrintout[2] variable mL3 equal f_massLayerPrintout[3]