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change computation from sum to average of molar fractions

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average makes more sense than sum here
This commit is contained in:
danielque
2023-02-09 14:53:52 +01:00
parent d227090570
commit 65dde56334
1 changed files with 7 additions and 6 deletions
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13
tutorials/cfdemSolverRhoPimpleChem/PolydisperseFluidizedBed/R2_FB/DEM/in.liggghts_compute_output
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@ -2,8 +2,9 @@
# write data to files for post-processing
variable rad1cg equal 0.000063*${cg}
variable rad2cg equal 0.000126*${cg}
variable rad2cg equal 0.000125*${cg}
variable rad3cg equal 0.000245*${cg}
#inert particle radcg 0.000250*${cg}
variable rad4cg equal 0.000255*${cg}
variable d1condition atom (radius<v_rad1cg)
variable d2condition atom (radius>v_rad1cg)&&(radius<v_rad2cg)
@ -314,19 +315,19 @@ variable dY_H2_1 equal f_dY_H2_Output[1]
variable dY_H2_2 equal f_dY_H2_Output[2]
variable dY_H2_3 equal f_dY_H2_Output[3]
compute xA_CO ore reduce sum f_X_CO
compute xA_CO ore reduce ave f_X_CO
fix molarFractionA_CO ore ave/time ${Nevery} ${Nrepeat} ${WI} c_xA_CO
variable xA_CO_1 equal f_molarFractionA_CO
compute xA_H2 ore reduce sum f_X_H2
compute xA_H2 ore reduce ave f_X_H2
fix molarFractionA_H2 ore ave/time ${Nevery} ${Nrepeat} ${WI} c_xA_H2
variable xA_H2_1 equal f_molarFractionA_H2
compute xC_CO2 ore reduce sum f_X_CO2
compute xC_CO2 ore reduce ave f_X_CO2
fix molarFractionC_CO2 ore ave/time ${Nevery} ${Nrepeat} ${WI} c_xC_CO2
variable xC_CO2_1 equal f_molarFractionC_CO2
compute xC_H2O ore reduce sum f_X_H2O
compute xC_H2O ore reduce ave f_X_H2O
fix molarFractionC_H2O ore ave/time ${Nevery} ${Nrepeat} ${WI} c_xC_H2O
variable xC_H2O_1 equal f_molarFractionC_H2O
@ -347,7 +348,7 @@ variable dij_CO_1 equal f_effDiffBinary1[1]
variable dij_CO_2 equal f_effDiffBinary1[2]
variable dij_CO_3 equal f_effDiffBinary1[3]
compute effDiffBinary_red_H2 ore reduce sum f_effDiffBinary_cfd6[1] f_effDiffBinary_cfd6[2] f_effDiffBinary_cfd6[3]
compute effDiffBinary_red_H2 ore reduce ave f_effDiffBinary_cfd6[1] f_effDiffBinary_cfd6[2] f_effDiffBinary_cfd6[3]
fix effDiffBinary2 ore ave/time ${Nevery} ${Nrepeat} ${WI} c_effDiffBinary_red_H2[1] c_effDiffBinary_red_H2[2] c_effDiffBinary_red_H2[3]
variable dij_H2_1 equal f_effDiffBinary2[1]
variable dij_H2_2 equal f_effDiffBinary2[2]