mirror of
https://github.com/ParticulateFlow/CFDEMcoupling-PFM.git
synced 2025-12-08 06:37:44 +00:00
move additional DEM data processing to separate file in R2_FB
move data averaging and output to separate file for better readability; perform averaging for each size group and use mass-based (vs. number- based) averages for global properties such as overall reduction, resistance terms etc.
This commit is contained in:
danielque
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################################################################################
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# write data to files for post-processing
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variable rad1cg equal 0.000063*${cg}
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variable rad2cg equal 0.000126*${cg}
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variable rad3cg equal 0.000245*${cg}
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variable rad4cg equal 0.000255*${cg}
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variable d1condition atom (radius<v_rad1cg)
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variable d2condition atom (radius>v_rad1cg)&&(radius<v_rad2cg)
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variable d3condition atom (radius>v_rad2cg)&&(radius<v_rad3cg)
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variable d4condition atom (radius>v_rad4cg)
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group d1 variable d1condition
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group d2 variable d2condition
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group d3 variable d3condition
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group d4 variable d4condition
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variable Nevery equal 1000
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variable Nrepeat equal 10
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variable time equal time
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################################################################################
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# compute fractional reduction
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# d1
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compute fr_d1 d1 reduce ave f_fracRed[1] f_fracRed[2] f_fracRed[3]
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fix fr_d1 d1 ave/time ${Nevery} ${Nrepeat} ${WI} c_fr_d1[1] c_fr_d1[2] c_fr_d1[3]
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variable fr_d1_1 equal f_fr_d1[1]
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variable fr_d1_2 equal f_fr_d1[2]
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variable fr_d1_3 equal f_fr_d1[3]
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variable fr_d1_OV equal 1/9*(f_fr_d1[3])+2/9*(f_fr_d1[2])+6/9*(f_fr_d1[1])
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fix printfr1 all print ${WI} "${time} ${fr_d1_1} ${fr_d1_2} ${fr_d1_3} ${fr_d1_OV}" &
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file ../DEM/post/fr_d1.dat title "#time fr_d1_1 fr_d1_2 fr_d1_3 fr_d1_overall" screen no
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# d2
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compute fr_d2 d2 reduce ave f_fracRed[1] f_fracRed[2] f_fracRed[3]
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fix fr_d2 d2 ave/time ${Nevery} ${Nrepeat} ${WI} c_fr_d2[1] c_fr_d2[2] c_fr_d2[3]
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variable fr_d2_1 equal f_fr_d2[1]
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variable fr_d2_2 equal f_fr_d2[2]
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variable fr_d2_3 equal f_fr_d2[3]
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variable fr_d2_OV equal 1/9*(f_fr_d2[3])+2/9*(f_fr_d2[2])+6/9*(f_fr_d2[1])
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fix printfr2 all print ${WI} "${time} ${fr_d2_1} ${fr_d2_2} ${fr_d2_3} ${fr_d2_OV}" &
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file ../DEM/post/fr_d2.dat title "#time fr_d2_1 fr_d2_2 fr_d2_3 fr_d2_overall" screen no
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# d3
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compute fr_d3 d3 reduce ave f_fracRed[1] f_fracRed[2] f_fracRed[3]
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fix fr_d3 d3 ave/time ${Nevery} ${Nrepeat} ${WI} c_fr_d3[1] c_fr_d3[2] c_fr_d3[3]
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variable fr_d3_1 equal f_fr_d3[1]
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variable fr_d3_2 equal f_fr_d3[2]
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variable fr_d3_3 equal f_fr_d3[3]
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variable fr_d3_OV equal 1/9*(f_fr_d3[3])+2/9*(f_fr_d3[2])+6/9*(f_fr_d3[1])
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fix printfr3 all print ${WI} "${time} ${fr_d3_1} ${fr_d3_2} ${fr_d3_3} ${fr_d3_OV}" &
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file ../DEM/post/fr_d3.dat title "#time fr_d3_1 fr_d3_2 fr_d3_3 fr_d3_overall" screen no
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# d4
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compute fr_d4 d4 reduce ave f_fracRed[1] f_fracRed[2] f_fracRed[3]
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fix fr_d4 d4 ave/time ${Nevery} ${Nrepeat} ${WI} c_fr_d4[1] c_fr_d4[2] c_fr_d4[3]
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variable fr_d4_1 equal f_fr_d4[1]
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variable fr_d4_2 equal f_fr_d4[2]
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variable fr_d4_3 equal f_fr_d4[3]
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variable fr_d4_OV equal 1/9*(f_fr_d4[3])+2/9*(f_fr_d4[2])+6/9*(f_fr_d4[1])
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fix printfr4 all print ${WI} "${time} ${fr_d4_1} ${fr_d4_2} ${fr_d4_3} ${fr_d4_OV}" &
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file ../DEM/post/fr_d4.dat title "#time fr_d4_1 fr_d4_2 fr_d4_3 fr_d4_overall" screen no
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# mass-based average of all diameters
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variable fr_ave_OV equal 0.154*v_fr_d1_OV+0.332*v_fr_d2_OV+0.286*v_fr_d3_OV+0.228*v_fr_d4_OV
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# overall fractional reduction of individual and average of all diameters
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fix printfrOV all print ${WI} "${time} ${fr_d1_OV} ${fr_d2_OV} ${fr_d3_OV} ${fr_d4_OV} ${fr_ave_OV}" &
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file ../DEM/post/fr_OV.dat title "#time fr_d1_OV fr_d2_OV fr_d3_OV fr_d4_OV fr_ave_OV" screen no
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################################################################################
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# reactant gas mass change
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compute dma_CO ore reduce sum f_dmA_cfd5[1] f_dmA_cfd5[2] f_dmA_cfd5[3]
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fix dmA_f_CO ore ave/time ${Nevery} ${Nrepeat} ${WI} c_dma_CO[1] c_dma_CO[2] c_dma_CO[3]
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variable dmA_CO_1 equal f_dmA_f_CO[1]
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variable dmA_CO_2 equal f_dmA_f_CO[2]
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variable dmA_CO_3 equal f_dmA_f_CO[3]
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compute dma_H2 ore reduce sum f_dmA_cfd6[1] f_dmA_cfd6[2] f_dmA_cfd6[3]
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fix dmA_f_H2 ore ave/time ${Nevery} ${Nrepeat} ${WI} c_dma_H2[1] c_dma_H2[2] c_dma_H2[3]
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variable dmA_H2_1 equal f_dmA_f_H2[1]
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variable dmA_H2_2 equal f_dmA_f_H2[2]
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variable dmA_H2_3 equal f_dmA_f_H2[3]
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# write mass change to file
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fix printdmA all print ${WI} "${time} ${dmA_CO_1} ${dmA_CO_2} ${dmA_CO_3} ${dmA_H2_1} ${dmA_H2_2} ${dmA_H2_3}" &
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file ../DEM/post/dmA.dat title "#time dmA_CO_1 dmA_CO_2 dmA_CO_3 dmA_H2_1 dmA_H2_2 dmA_H2_3" screen no
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################################################################################
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# compute average resistance terms for d1
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compute Aterm_CO_d1 d1 reduce ave f_Aterm_cfd5[1] f_Aterm_cfd5[2] f_Aterm_cfd5[3]
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fix Aterm_CO_d1 d1 ave/time ${Nevery} ${Nrepeat} ${WI} c_Aterm_CO_d1[1] c_Aterm_CO_d1[2] c_Aterm_CO_d1[3]
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variable a_CO_d1_1 equal f_Aterm_CO_d1[1]
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variable a_CO_d1_2 equal f_Aterm_CO_d1[2]
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variable a_CO_d1_3 equal f_Aterm_CO_d1[3]
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compute Aterm_H2_d1 d1 reduce ave f_Aterm_cfd6[1] f_Aterm_cfd6[2] f_Aterm_cfd6[3]
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fix Aterm_H2_d1 d1 ave/time ${Nevery} ${Nrepeat} ${WI} c_Aterm_H2_d1[1] c_Aterm_H2_d1[2] c_Aterm_H2_d1[3]
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variable a_H2_d1_1 equal f_Aterm_H2_d1[1]
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variable a_H2_d1_2 equal f_Aterm_H2_d1[2]
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variable a_H2_d1_3 equal f_Aterm_H2_d1[3]
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compute Bterm_CO_d1 d1 reduce ave f_Bterm_cfd5[1] f_Bterm_cfd5[2] f_Bterm_cfd5[3]
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fix Bterm_CO_d1 d1 ave/time ${Nevery} ${Nrepeat} ${WI} c_Bterm_CO_d1[1] c_Bterm_CO_d1[2] c_Bterm_CO_d1[3]
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variable b_CO_d1_1 equal f_Bterm_CO_d1[1]
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variable b_CO_d1_2 equal f_Bterm_CO_d1[2]
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variable b_CO_d1_3 equal f_Bterm_CO_d1[3]
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compute Bterm_H2_d1 d1 reduce ave f_Bterm_cfd6[1] f_Bterm_cfd6[2] f_Bterm_cfd6[3]
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fix Bterm_H2_d1 d1 ave/time ${Nevery} ${Nrepeat} ${WI} c_Bterm_H2_d1[1] c_Bterm_H2_d1[2] c_Bterm_H2_d1[3]
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variable b_H2_d1_1 equal f_Bterm_H2_d1[1]
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variable b_H2_d1_2 equal f_Bterm_H2_d1[2]
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variable b_H2_d1_3 equal f_Bterm_H2_d1[3]
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compute Massterm_CO_d1 d1 reduce ave f_Massterm_cfd5
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fix Massterm_CO_d1 d1 ave/time ${Nevery} ${Nrepeat} ${WI} c_Massterm_CO_d1
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variable mt_CO_d1 equal f_Massterm_CO_d1
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compute Massterm_H2_d1 d1 reduce ave f_Massterm_cfd6
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fix Massterm_H2_d1 d1 ave/time ${Nevery} ${Nrepeat} ${WI} c_Massterm_H2_d1
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variable mt_H2_d1 equal f_Massterm_H2_d1
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fix printAtermd1 all print ${WI} "${time} ${a_CO_d1_1} ${a_CO_d1_2} ${a_CO_d1_3} ${a_H2_d1_1} ${a_H2_d1_2} ${a_H2_d1_3}" &
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file ../DEM/post/Aterm_d1.dat title "#time a_CO_d1_1 a_CO_d1_2 a_CO_d1_3 a_H2_d1_1 a_H2_d1_2 a_H2_d1_3" screen no
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fix printBtermd1 all print ${WI} "${time} ${b_CO_d1_1} ${b_CO_d1_2} ${b_CO_d1_3} ${b_H2_d1_1} ${b_H2_d1_2} ${b_H2_d1_3}" &
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file ../DEM/post/Bterm_d1.dat title "#time b_CO_d1_1 b_CO_d1_2 b_CO_d1_3 b_H2_d1_1 b_H2_d1_2 b_H2_d1_3" screen no
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fix printMtermd1 all print ${WI} "${time} ${mt_CO_d1} ${mt_H2_d1}" &
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file ../DEM/post/Mterm_d1.dat title "#time mt_CO_d1 mt_H2_d1" screen no
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################################################################################
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# compute average resistance terms for d2
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compute Aterm_CO_d2 d2 reduce ave f_Aterm_cfd5[1] f_Aterm_cfd5[2] f_Aterm_cfd5[3]
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fix Aterm_CO_d2 d2 ave/time ${Nevery} ${Nrepeat} ${WI} c_Aterm_CO_d2[1] c_Aterm_CO_d2[2] c_Aterm_CO_d2[3]
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variable a_CO_d2_1 equal f_Aterm_CO_d2[1]
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variable a_CO_d2_2 equal f_Aterm_CO_d2[2]
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variable a_CO_d2_3 equal f_Aterm_CO_d2[3]
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compute Aterm_H2_d2 d2 reduce ave f_Aterm_cfd6[1] f_Aterm_cfd6[2] f_Aterm_cfd6[3]
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fix Aterm_H2_d2 d2 ave/time ${Nevery} ${Nrepeat} ${WI} c_Aterm_H2_d2[1] c_Aterm_H2_d2[2] c_Aterm_H2_d2[3]
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variable a_H2_d2_1 equal f_Aterm_H2_d2[1]
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variable a_H2_d2_2 equal f_Aterm_H2_d2[2]
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variable a_H2_d2_3 equal f_Aterm_H2_d2[3]
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compute Bterm_CO_d2 d2 reduce ave f_Bterm_cfd5[1] f_Bterm_cfd5[2] f_Bterm_cfd5[3]
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fix Bterm_CO_d2 d2 ave/time ${Nevery} ${Nrepeat} ${WI} c_Bterm_CO_d2[1] c_Bterm_CO_d2[2] c_Bterm_CO_d2[3]
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variable b_CO_d2_1 equal f_Bterm_CO_d2[1]
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variable b_CO_d2_2 equal f_Bterm_CO_d2[2]
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variable b_CO_d2_3 equal f_Bterm_CO_d2[3]
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compute Bterm_H2_d2 d2 reduce ave f_Bterm_cfd6[1] f_Bterm_cfd6[2] f_Bterm_cfd6[3]
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fix Bterm_H2_d2 d2 ave/time ${Nevery} ${Nrepeat} ${WI} c_Bterm_H2_d2[1] c_Bterm_H2_d2[2] c_Bterm_H2_d2[3]
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variable b_H2_d2_1 equal f_Bterm_H2_d2[1]
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variable b_H2_d2_2 equal f_Bterm_H2_d2[2]
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variable b_H2_d2_3 equal f_Bterm_H2_d2[3]
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compute Massterm_CO_d2 d2 reduce ave f_Massterm_cfd5
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fix Massterm_CO_d2 d2 ave/time ${Nevery} ${Nrepeat} ${WI} c_Massterm_CO_d2
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variable mt_CO_d2 equal f_Massterm_CO_d2
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compute Massterm_H2_d2 d2 reduce ave f_Massterm_cfd6
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fix Massterm_H2_d2 d2 ave/time ${Nevery} ${Nrepeat} ${WI} c_Massterm_H2_d2
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variable mt_H2_d2 equal f_Massterm_H2_d2
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fix printAtermd2 all print ${WI} "${time} ${a_CO_d2_1} ${a_CO_d2_2} ${a_CO_d2_3} ${a_H2_d2_1} ${a_H2_d2_2} ${a_H2_d2_3}" &
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file ../DEM/post/Aterm_d2.dat title "#time a_CO_d2_1 a_CO_d2_2 a_CO_d2_3 a_H2_d2_1 a_H2_d2_2 a_H2_d2_3" screen no
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fix printBtermd2 all print ${WI} "${time} ${b_CO_d2_1} ${b_CO_d2_2} ${b_CO_d2_3} ${b_H2_d2_1} ${b_H2_d2_2} ${b_H2_d2_3}" &
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file ../DEM/post/Bterm_d2.dat title "#time b_CO_d2_1 b_CO_d2_2 b_CO_d2_3 b_H2_d2_1 b_H2_d2_2 b_H2_d2_3" screen no
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fix printMtermd2 all print ${WI} "${time} ${mt_CO_d2} ${mt_H2_d2}" &
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file ../DEM/post/Mterm_d2.dat title "#time mt_CO_d2 mt_H2_d2" screen no
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################################################################################
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# compute average resistance terms for d3
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compute Aterm_CO_d3 d3 reduce ave f_Aterm_cfd5[1] f_Aterm_cfd5[2] f_Aterm_cfd5[3]
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fix Aterm_CO_d3 d3 ave/time ${Nevery} ${Nrepeat} ${WI} c_Aterm_CO_d3[1] c_Aterm_CO_d3[2] c_Aterm_CO_d3[3]
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variable a_CO_d3_1 equal f_Aterm_CO_d3[1]
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variable a_CO_d3_2 equal f_Aterm_CO_d3[2]
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variable a_CO_d3_3 equal f_Aterm_CO_d3[3]
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compute Aterm_H2_d3 d3 reduce ave f_Aterm_cfd6[1] f_Aterm_cfd6[2] f_Aterm_cfd6[3]
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fix Aterm_H2_d3 d3 ave/time ${Nevery} ${Nrepeat} ${WI} c_Aterm_H2_d3[1] c_Aterm_H2_d3[2] c_Aterm_H2_d3[3]
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variable a_H2_d3_1 equal f_Aterm_H2_d3[1]
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variable a_H2_d3_2 equal f_Aterm_H2_d3[2]
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variable a_H2_d3_3 equal f_Aterm_H2_d3[3]
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compute Bterm_CO_d3 d3 reduce ave f_Bterm_cfd5[1] f_Bterm_cfd5[2] f_Bterm_cfd5[3]
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fix Bterm_CO_d3 d3 ave/time ${Nevery} ${Nrepeat} ${WI} c_Bterm_CO_d3[1] c_Bterm_CO_d3[2] c_Bterm_CO_d3[3]
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variable b_CO_d3_1 equal f_Bterm_CO_d3[1]
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variable b_CO_d3_2 equal f_Bterm_CO_d3[2]
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variable b_CO_d3_3 equal f_Bterm_CO_d3[3]
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compute Bterm_H2_d3 d3 reduce ave f_Bterm_cfd6[1] f_Bterm_cfd6[2] f_Bterm_cfd6[3]
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fix Bterm_H2_d3 d3 ave/time ${Nevery} ${Nrepeat} ${WI} c_Bterm_H2_d3[1] c_Bterm_H2_d3[2] c_Bterm_H2_d3[3]
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variable b_H2_d3_1 equal f_Bterm_H2_d3[1]
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variable b_H2_d3_2 equal f_Bterm_H2_d3[2]
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variable b_H2_d3_3 equal f_Bterm_H2_d3[3]
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compute Massterm_CO_d3 d3 reduce ave f_Massterm_cfd5
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fix Massterm_CO_d3 d3 ave/time ${Nevery} ${Nrepeat} ${WI} c_Massterm_CO_d3
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variable mt_CO_d3 equal f_Massterm_CO_d3
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compute Massterm_H2_d3 d3 reduce ave f_Massterm_cfd6
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fix Massterm_H2_d3 d3 ave/time ${Nevery} ${Nrepeat} ${WI} c_Massterm_H2_d3
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variable mt_H2_d3 equal f_Massterm_H2_d3
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fix printAtermd3 all print ${WI} "${time} ${a_CO_d3_1} ${a_CO_d3_2} ${a_CO_d3_3} ${a_H2_d3_1} ${a_H2_d3_2} ${a_H2_d3_3}" &
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file ../DEM/post/Aterm_d3.dat title "#time a_CO_d3_1 a_CO_d3_2 a_CO_d3_3 a_H2_d3_1 a_H2_d3_2 a_H2_d3_3" screen no
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fix printBtermd3 all print ${WI} "${time} ${b_CO_d3_1} ${b_CO_d3_2} ${b_CO_d3_3} ${b_H2_d3_1} ${b_H2_d3_2} ${b_H2_d3_3}" &
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file ../DEM/post/Bterm_d3.dat title "#time b_CO_d3_1 b_CO_d3_2 b_CO_d3_3 b_H2_d3_1 b_H2_d3_2 b_H2_d3_3" screen no
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fix printMtermd3 all print ${WI} "${time} ${mt_CO_d3} ${mt_H2_d3}" &
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file ../DEM/post/Mterm_d3.dat title "#time mt_CO_d3 mt_H2_d3" screen no
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################################################################################
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# compute average resistance terms for d4
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compute Aterm_CO_d4 d4 reduce ave f_Aterm_cfd5[1] f_Aterm_cfd5[2] f_Aterm_cfd5[3]
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fix Aterm_CO_d4 d4 ave/time ${Nevery} ${Nrepeat} ${WI} c_Aterm_CO_d4[1] c_Aterm_CO_d4[2] c_Aterm_CO_d4[3]
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variable a_CO_d4_1 equal f_Aterm_CO_d4[1]
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variable a_CO_d4_2 equal f_Aterm_CO_d4[2]
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variable a_CO_d4_3 equal f_Aterm_CO_d4[3]
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compute Aterm_H2_d4 d4 reduce ave f_Aterm_cfd6[1] f_Aterm_cfd6[2] f_Aterm_cfd6[3]
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fix Aterm_H2_d4 d4 ave/time ${Nevery} ${Nrepeat} ${WI} c_Aterm_H2_d4[1] c_Aterm_H2_d4[2] c_Aterm_H2_d4[3]
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variable a_H2_d4_1 equal f_Aterm_H2_d4[1]
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variable a_H2_d4_2 equal f_Aterm_H2_d4[2]
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variable a_H2_d4_3 equal f_Aterm_H2_d4[3]
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|
||||
compute Bterm_CO_d4 d4 reduce ave f_Bterm_cfd5[1] f_Bterm_cfd5[2] f_Bterm_cfd5[3]
|
||||
fix Bterm_CO_d4 d4 ave/time ${Nevery} ${Nrepeat} ${WI} c_Bterm_CO_d4[1] c_Bterm_CO_d4[2] c_Bterm_CO_d4[3]
|
||||
variable b_CO_d4_1 equal f_Bterm_CO_d4[1]
|
||||
variable b_CO_d4_2 equal f_Bterm_CO_d4[2]
|
||||
variable b_CO_d4_3 equal f_Bterm_CO_d4[3]
|
||||
|
||||
compute Bterm_H2_d4 d4 reduce ave f_Bterm_cfd6[1] f_Bterm_cfd6[2] f_Bterm_cfd6[3]
|
||||
fix Bterm_H2_d4 d4 ave/time ${Nevery} ${Nrepeat} ${WI} c_Bterm_H2_d4[1] c_Bterm_H2_d4[2] c_Bterm_H2_d4[3]
|
||||
variable b_H2_d4_1 equal f_Bterm_H2_d4[1]
|
||||
variable b_H2_d4_2 equal f_Bterm_H2_d4[2]
|
||||
variable b_H2_d4_3 equal f_Bterm_H2_d4[3]
|
||||
|
||||
compute Massterm_CO_d4 d4 reduce ave f_Massterm_cfd5
|
||||
fix Massterm_CO_d4 d4 ave/time ${Nevery} ${Nrepeat} ${WI} c_Massterm_CO_d4
|
||||
variable mt_CO_d4 equal f_Massterm_CO_d4
|
||||
|
||||
compute Massterm_H2_d4 d4 reduce ave f_Massterm_cfd6
|
||||
fix Massterm_H2_d4 d4 ave/time ${Nevery} ${Nrepeat} ${WI} c_Massterm_H2_d4
|
||||
variable mt_H2_d4 equal f_Massterm_H2_d4
|
||||
|
||||
fix printAtermd4 all print ${WI} "${time} ${a_CO_d4_1} ${a_CO_d4_2} ${a_CO_d4_3} ${a_H2_d4_1} ${a_H2_d4_2} ${a_H2_d4_3}" &
|
||||
file ../DEM/post/Aterm_d4.dat title "#time a_CO_d4_1 a_CO_d4_2 a_CO_d4_3 a_H2_d4_1 a_H2_d4_2 a_H2_d4_3" screen no
|
||||
|
||||
fix printBtermd4 all print ${WI} "${time} ${b_CO_d4_1} ${b_CO_d4_2} ${b_CO_d4_3} ${b_H2_d4_1} ${b_H2_d4_2} ${b_H2_d4_3}" &
|
||||
file ../DEM/post/Bterm_d4.dat title "#time b_CO_d4_1 b_CO_d4_2 b_CO_d4_3 b_H2_d4_1 b_H2_d4_2 b_H2_d4_3" screen no
|
||||
|
||||
fix printMtermd4 all print ${WI} "${time} ${mt_CO_d4} ${mt_H2_d4}" &
|
||||
file ../DEM/post/Mterm_d4.dat title "#time mt_CO_d4 mt_H2_d4" screen no
|
||||
|
||||
################################################################################
|
||||
# compute mass-based average resistance terms for all diameters
|
||||
variable a_CO_ave_1 equal 0.154*v_a_CO_d1_1+0.332*v_a_CO_d2_1+0.286*v_a_CO_d3_1+0.228*v_a_CO_d4_1
|
||||
variable a_CO_ave_2 equal 0.154*v_a_CO_d1_2+0.332*v_a_CO_d2_2+0.286*v_a_CO_d3_2+0.228*v_a_CO_d4_2
|
||||
variable a_CO_ave_3 equal 0.154*v_a_CO_d1_3+0.332*v_a_CO_d2_3+0.286*v_a_CO_d3_3+0.228*v_a_CO_d4_3
|
||||
|
||||
variable a_H2_ave_1 equal 0.154*v_a_H2_d1_1+0.332*v_a_H2_d2_1+0.286*v_a_H2_d3_1+0.228*v_a_H2_d4_1
|
||||
variable a_H2_ave_2 equal 0.154*v_a_H2_d1_2+0.332*v_a_H2_d2_2+0.286*v_a_H2_d3_2+0.228*v_a_H2_d4_2
|
||||
variable a_H2_ave_3 equal 0.154*v_a_H2_d1_3+0.332*v_a_H2_d2_3+0.286*v_a_H2_d3_3+0.228*v_a_H2_d4_3
|
||||
|
||||
variable b_CO_ave_1 equal 0.154*v_b_CO_d1_1+0.332*v_b_CO_d2_1+0.286*v_b_CO_d3_1+0.228*v_b_CO_d4_1
|
||||
variable b_CO_ave_2 equal 0.154*v_b_CO_d1_2+0.332*v_b_CO_d2_2+0.286*v_b_CO_d3_2+0.228*v_b_CO_d4_2
|
||||
variable b_CO_ave_3 equal 0.154*v_b_CO_d1_3+0.332*v_b_CO_d2_3+0.286*v_b_CO_d3_3+0.228*v_b_CO_d4_3
|
||||
|
||||
variable b_H2_ave_1 equal 0.154*v_b_H2_d1_1+0.332*v_b_H2_d2_1+0.286*v_b_H2_d3_1+0.228*v_b_H2_d4_1
|
||||
variable b_H2_ave_2 equal 0.154*v_b_H2_d1_2+0.332*v_b_H2_d2_2+0.286*v_b_H2_d3_2+0.228*v_b_H2_d4_2
|
||||
variable b_H2_ave_3 equal 0.154*v_b_H2_d1_3+0.332*v_b_H2_d2_3+0.286*v_b_H2_d3_3+0.228*v_b_H2_d4_3
|
||||
|
||||
variable mt_CO_ave equal 0.154*v_mt_CO_d1+0.332*v_mt_CO_d2+0.286*v_mt_CO_d3+0.228*v_mt_CO_d4
|
||||
variable mt_H2_ave equal 0.154*v_mt_H2_d1+0.332*v_mt_H2_d2+0.286*v_mt_H2_d3+0.228*v_mt_H2_d4
|
||||
|
||||
fix printAtermAve all print ${WI} "${time} ${a_CO_ave_1} ${a_CO_ave_2} ${a_CO_ave_3} ${a_H2_ave_1} ${a_H2_ave_2} ${a_H2_ave_3}" &
|
||||
file ../DEM/post/AtermAve.dat title "#time a_CO_ave_1 a_CO_ave_2 a_CO_ave_3 a_H2_ave_1 a_H2_ave_2 a_H2_ave_3" screen no
|
||||
|
||||
fix printBtermAve all print ${WI} "${time} ${b_CO_ave_1} ${b_CO_ave_2} ${b_CO_ave_3} ${b_H2_ave_1} ${b_H2_ave_2} ${b_H2_ave_3}" &
|
||||
file ../DEM/post/BtermAve.dat title "#time b_CO_ave_1 b_CO_ave_2 b_CO_ave_3 b_H2_ave_1 b_H2_ave_2 b_H2_ave_3" screen no
|
||||
|
||||
fix printMtermAve all print ${WI} "${time} ${mt_CO_ave} ${mt_H2_ave}" &
|
||||
file ../DEM/post/MtermAve.dat title "#time mt_CO_ave mt_H2_ave" screen no
|
||||
|
||||
|
||||
################################################################################
|
||||
# compute layer masses
|
||||
compute mass_layer ore reduce sum f_LayerMasses[1] f_LayerMasses[2] f_LayerMasses[3] f_LayerMasses[4]
|
||||
fix massLayerPrintout ore ave/time ${Nevery} ${Nrepeat} ${WI} 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]
|
||||
variable mL4 equal f_massLayerPrintout[4]
|
||||
|
||||
compute dY_CO ore reduce sum f_dY_cfd5[1] f_dY_cfd5[2] f_dY_cfd5[3]
|
||||
fix dY_CO_Output ore ave/time ${Nevery} ${Nrepeat} ${WI} c_dY_CO[1] c_dY_CO[2] c_dY_CO[3]
|
||||
variable dY_CO_1 equal f_dY_CO_Output[1]
|
||||
variable dY_CO_2 equal f_dY_CO_Output[2]
|
||||
variable dY_CO_3 equal f_dY_CO_Output[3]
|
||||
|
||||
compute dY_H2 ore reduce sum f_dY_cfd6[1] f_dY_cfd6[2] f_dY_cfd6[3]
|
||||
fix dY_H2_Output ore ave/time ${Nevery} ${Nrepeat} ${WI} c_dY_H2[1] c_dY_H2[2] c_dY_H2[3]
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
fix molarFractionC_H2O ore ave/time ${Nevery} ${Nrepeat} ${WI} c_xC_H2O
|
||||
variable xC_H2O_1 equal f_molarFractionC_H2O
|
||||
|
||||
fix printMassLayer all print ${WI} "${time} ${mL1} ${mL2} ${mL3} ${mL4}" &
|
||||
file ../DEM/post/MassLayers.dat title "#time mL_Fe mL_w mL_m mL_h"
|
||||
|
||||
fix printdmYLayer all print ${WI} "${time} ${dY_CO_1} ${dY_CO_2} ${dY_CO_3} ${dY_H2_1} ${dY_H2_2} ${dY_H2_3}" &
|
||||
file ../DEM/post/dmY.dat title "#time dY_CO_1 dY_CO_2 dY_CO_3 dY_H2_1 dY_H2_2 dY_H2_3" screen no
|
||||
|
||||
fix molarFractions all print ${WI} "${time} ${xA_CO_1} ${xA_H2_1} ${xC_CO2_1} ${xC_H2O_1}" &
|
||||
file ../DEM/post/molarFractions.dat title "#time x_CO x_H2 x_CO2 x_H2O" screen no
|
||||
|
||||
################################################################################
|
||||
# compute effective diffusivity
|
||||
compute effDiffBinary_red_CO ore reduce ave f_effDiffBinary_cfd5[1] f_effDiffBinary_cfd5[2] f_effDiffBinary_cfd5[3]
|
||||
fix effDiffBinary1 ore ave/time ${Nevery} ${Nrepeat} ${WI} c_effDiffBinary_red_CO[1] c_effDiffBinary_red_CO[2] c_effDiffBinary_red_CO[3]
|
||||
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]
|
||||
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]
|
||||
variable dij_H2_3 equal f_effDiffBinary2[3]
|
||||
|
||||
compute effDiffKnud_red_CO ore reduce ave f_effDiffKnud_cfd5[1] f_effDiffKnud_cfd5[2] f_effDiffKnud_cfd5[3]
|
||||
fix effDiffKnud1 ore ave/time ${Nevery} ${Nrepeat} ${WI} c_effDiffKnud_red_CO[1] c_effDiffKnud_red_CO[2] c_effDiffKnud_red_CO[3]
|
||||
variable dik_CO_1 equal f_effDiffKnud1[1]
|
||||
variable dik_CO_2 equal f_effDiffKnud1[2]
|
||||
variable dik_CO_3 equal f_effDiffKnud1[3]
|
||||
|
||||
compute effDiffKnud_red_H2 ore reduce ave f_effDiffKnud_cfd6[1] f_effDiffKnud_cfd6[2] f_effDiffKnud_cfd6[3]
|
||||
fix effDiffKnud2 ore ave/time ${Nevery} ${Nrepeat} ${WI} c_effDiffKnud_red_H2[1] c_effDiffKnud_red_H2[2] c_effDiffKnud_red_H2[3]
|
||||
variable dik_H2_1 equal f_effDiffKnud2[1]
|
||||
variable dik_H2_2 equal f_effDiffKnud2[2]
|
||||
variable dik_H2_3 equal f_effDiffKnud2[3]
|
||||
|
||||
fix printDiffTerms all print ${WI} "${time} ${dij_CO_1} ${dij_CO_2} ${dij_CO_3} ${dij_H2_1} ${dij_H2_2} ${dij_H2_3} ${dik_CO_1} ${dik_CO_2} ${dik_CO_3} ${dik_H2_1} ${dik_H2_2} ${dik_H2_3}" &
|
||||
file ../DEM/post/DiffTerm.dat title "#time dij_CO_1 dij_CO_2 dij_CO_3 dij_H2_1 dij_H2_2 dij_H2_3 dik_CO_1 dik_CO_2 dik_CO_3 dik_H2_1 dik_H2_2 dik_H2_3" screen no
|
||||
|
||||
################################################################################
|
||||
# compute relative layer radii
|
||||
# d1
|
||||
compute layerRad_d1 d1 reduce ave f_LayerRelRadii[1] f_LayerRelRadii[2] f_LayerRelRadii[3] f_LayerRelRadii[4]
|
||||
fix layerRad_d1 d1 ave/time ${Nevery} ${Nrepeat} ${WI} c_layerRad_d1[1] c_layerRad_d1[2] c_layerRad_d1[3] c_layerRad_d1[4]
|
||||
variable rr1_d1 equal f_layerRad_d1[1]
|
||||
variable rr2_d1 equal f_layerRad_d1[2]
|
||||
variable rr3_d1 equal f_layerRad_d1[3]
|
||||
variable rr4_d1 equal f_layerRad_d1[4]
|
||||
|
||||
fix printRelRadiid1 all print ${WI} "${time} ${rr1_d1} ${rr2_d1} ${rr3_d1} ${rr4_d1}" &
|
||||
file ../DEM/post/relRadii_d1.dat title "#time relRad_d1_1 relRad_d1_2 relRad_d1_3 relRad_d1_4" screen no
|
||||
|
||||
# d2
|
||||
compute layerRad_d2 d2 reduce ave f_LayerRelRadii[1] f_LayerRelRadii[2] f_LayerRelRadii[3] f_LayerRelRadii[4]
|
||||
fix layerRad_d2 d2 ave/time ${Nevery} ${Nrepeat} ${WI} c_layerRad_d2[1] c_layerRad_d2[2] c_layerRad_d2[3] c_layerRad_d2[4]
|
||||
variable rr1_d2 equal f_layerRad_d2[1]
|
||||
variable rr2_d2 equal f_layerRad_d2[2]
|
||||
variable rr3_d2 equal f_layerRad_d2[3]
|
||||
variable rr4_d2 equal f_layerRad_d2[4]
|
||||
|
||||
fix printRelRadiid2 all print ${WI} "${time} ${rr1_d2} ${rr2_d2} ${rr3_d2} ${rr4_d2}" &
|
||||
file ../DEM/post/relRadii_d2.dat title "#time relRad_d2_1 relRad_d2_2 relRad_d2_3 relRad_d2_4" screen no
|
||||
|
||||
#d3
|
||||
compute layerRad_d3 d3 reduce ave f_LayerRelRadii[1] f_LayerRelRadii[2] f_LayerRelRadii[3] f_LayerRelRadii[4]
|
||||
fix layerRad_d3 d3 ave/time ${Nevery} ${Nrepeat} ${WI} c_layerRad_d3[1] c_layerRad_d3[2] c_layerRad_d3[3] c_layerRad_d3[4]
|
||||
variable rr1_d3 equal f_layerRad_d3[1]
|
||||
variable rr2_d3 equal f_layerRad_d3[2]
|
||||
variable rr3_d3 equal f_layerRad_d3[3]
|
||||
variable rr4_d3 equal f_layerRad_d3[4]
|
||||
|
||||
fix printRelRadiid3 all print ${WI} "${time} ${rr1_d3} ${rr2_d3} ${rr3_d3} ${rr4_d3}" &
|
||||
file ../DEM/post/relRadii_d3.dat title "#time relRad_d3_1 relRad_d3_2 relRad_d3_3 relRad_d3_4" screen no
|
||||
|
||||
# d4
|
||||
compute layerRad_d4 d4 reduce ave f_LayerRelRadii[1] f_LayerRelRadii[2] f_LayerRelRadii[3] f_LayerRelRadii[4]
|
||||
fix layerRad_d4 d4 ave/time ${Nevery} ${Nrepeat} ${WI} c_layerRad_d4[1] c_layerRad_d4[2] c_layerRad_d4[3] c_layerRad_d4[4]
|
||||
variable rr1_d4 equal f_layerRad_d4[1]
|
||||
variable rr2_d4 equal f_layerRad_d4[2]
|
||||
variable rr3_d4 equal f_layerRad_d4[3]
|
||||
variable rr4_d4 equal f_layerRad_d4[4]
|
||||
|
||||
fix printRelRadiid4 all print ${WI} "${time} ${rr1_d4} ${rr2_d4} ${rr3_d4} ${rr4_d4}" &
|
||||
file ../DEM/post/relRadii_d4.dat title "#time relRad_d4_1 relRad_d4_2 relRad_d4_3 relRad_d4_4" screen no
|
||||
|
||||
# mass-based averages of all diameters
|
||||
variable rr1_ave equal 0.154*v_rr1_d1+0.332*v_rr1_d2+0.286*v_rr1_d3+0.228*v_rr1_d4
|
||||
variable rr2_ave equal 0.154*v_rr2_d1+0.332*v_rr2_d2+0.286*v_rr2_d3+0.228*v_rr2_d4
|
||||
variable rr3_ave equal 0.154*v_rr3_d1+0.332*v_rr3_d2+0.286*v_rr3_d3+0.228*v_rr3_d4
|
||||
variable rr4_ave equal 0.154*v_rr4_d1+0.332*v_rr4_d2+0.286*v_rr4_d3+0.228*v_rr4_d4
|
||||
|
||||
fix printRelRadiiAve all print ${WI} "${time} ${rr1_ave} ${rr2_ave} ${rr3_ave} ${rr4_ave}" &
|
||||
file ../DEM/post/relRadiiAve.dat title "#time relRad_1 relRad_2 relRad_3 relRad_4" screen no
|
||||
|
||||
|
||||
@ -2,7 +2,8 @@
|
||||
log ../DEM/log.liggghts
|
||||
thermo_log ../DEM/post/thermo.txt
|
||||
|
||||
coarsegraining 7.0 model_check error
|
||||
variable cg equal 7.0
|
||||
coarsegraining ${cg} model_check error
|
||||
|
||||
atom_style granular
|
||||
atom_modify map array
|
||||
@ -89,180 +90,14 @@ fix layerDensities ore property/global density_ore vector 7870. 574
|
||||
# define layer properties
|
||||
fix LayerRelRadii ore property/atom relRadii vector yes no no 1.0 0.999 0.998 0.001
|
||||
|
||||
###############
|
||||
# Write data into files for post-processing
|
||||
group part type 1
|
||||
################################################################################
|
||||
# write data to files for post-processing
|
||||
|
||||
variable np equal count(part)
|
||||
variable WI equal 100000
|
||||
variable time equal time
|
||||
|
||||
compute fr_1 all reduce sum f_fracRed[1] f_fracRed[2] f_fracRed[3]
|
||||
fix fr_d1 all ave/time 1 1 1 c_fr_1[1] c_fr_1[2] c_fr_1[3]
|
||||
variable fr_d1_1 equal f_fr_d1[1]
|
||||
variable fr_d1_2 equal f_fr_d1[2]
|
||||
variable fr_d1_3 equal f_fr_d1[3]
|
||||
include ../DEM/in.liggghts_compute_output
|
||||
|
||||
# Calculate total fractional reduction to be written into the dump file for postProcessing/graphical representation
|
||||
variable frOV_d1 equal 1/9*(f_fr_d1[3])+2/9*(f_fr_d1[2])+6/9*(f_fr_d1[1])
|
||||
|
||||
fix printfr1 all print ${WI} "${time} ${fr_d1_1} ${fr_d1_2} ${fr_d1_3} ${frOV_d1}" file ../DEM/post/fr_d1.dat title "#time fr_d1_1 fr_d1_2 fr_d1_3 fr_overall_d1"
|
||||
|
||||
variable fr_1_divided equal f_fr_d1[1]/${np}
|
||||
variable fr_2_divided equal f_fr_d1[2]/${np}
|
||||
variable fr_3_divided equal f_fr_d1[3]/${np}
|
||||
variable frOV_divided equal 1/9*v_fr_3_divided+2/9*v_fr_2_divided+6/9*v_fr_1_divided
|
||||
|
||||
fix printfrdividied all print ${WI} "${time} ${fr_1_divided} ${fr_2_divided} ${fr_3_divided} ${frOV_divided}" file ../DEM/post/frDivided.dat title "#time fr_1 fr_2 fr_3 frOV"
|
||||
|
||||
### Reactant gas mass change ###
|
||||
compute dma_CO all reduce sum f_dmA_cfd5[1] f_dmA_cfd5[2] f_dmA_cfd5[3]
|
||||
fix dmA_f_CO all ave/time 1 1 1 c_dma_CO[1] c_dma_CO[2] c_dma_CO[3]
|
||||
variable dmA_CO_1 equal f_dmA_f_CO[1]
|
||||
variable dmA_CO_2 equal f_dmA_f_CO[2]
|
||||
variable dmA_CO_3 equal f_dmA_f_CO[3]
|
||||
|
||||
compute dma_H2 all reduce sum f_dmA_cfd6[1] f_dmA_cfd6[2] f_dmA_cfd6[3]
|
||||
fix dmA_f_H2 all ave/time 1 1 1 c_dma_H2[1] c_dma_H2[2] c_dma_H2[3]
|
||||
variable dmA_H2_1 equal f_dmA_f_H2[1]
|
||||
variable dmA_H2_2 equal f_dmA_f_H2[2]
|
||||
variable dmA_H2_3 equal f_dmA_f_H2[3]
|
||||
|
||||
### Write Mass change files to file ###
|
||||
fix printdmA all print ${WI} "${time} ${dmA_CO_1} ${dmA_CO_2} ${dmA_CO_3} ${dmA_H2_1} ${dmA_H2_2} ${dmA_H2_3}" file ../DEM/post/dmA.dat title "#time dmA_CO_1 dmA_CO_2 dmA_CO_3 dmA_H2_1 dmA_H2_2 dmA_H2_3"
|
||||
|
||||
###############
|
||||
|
||||
compute Aterm_red_CO all reduce sum f_Aterm_cfd5[1] f_Aterm_cfd5[2] f_Aterm_cfd5[3]
|
||||
fix Aterm1 all ave/time 10 1 10 c_Aterm_red_CO[1] c_Aterm_red_CO[2] c_Aterm_red_CO[3]
|
||||
variable a_CO_1 equal f_Aterm1[1]
|
||||
variable a_CO_2 equal f_Aterm1[2]
|
||||
variable a_CO_3 equal f_Aterm1[3]
|
||||
|
||||
compute Aterm_red_H2 all reduce sum f_Aterm_cfd6[1] f_Aterm_cfd6[2] f_Aterm_cfd6[3]
|
||||
fix Aterm2 all ave/time 10 1 10 c_Aterm_red_H2[1] c_Aterm_red_H2[2] c_Aterm_red_H2[3]
|
||||
variable a_H2_1 equal f_Aterm2[1]
|
||||
variable a_H2_2 equal f_Aterm2[2]
|
||||
variable a_H2_3 equal f_Aterm2[3]
|
||||
|
||||
compute Bterm_red_CO all reduce sum f_Bterm_cfd5[1] f_Bterm_cfd5[2] f_Bterm_cfd5[3]
|
||||
fix Bterm1 all ave/time 10 1 10 c_Bterm_red_CO[1] c_Bterm_red_CO[2] c_Bterm_red_CO[3]
|
||||
variable b_CO_1 equal f_Bterm1[1]
|
||||
variable b_CO_2 equal f_Bterm1[2]
|
||||
variable b_CO_3 equal f_Bterm1[3]
|
||||
|
||||
compute Bterm_red_H2 all reduce sum f_Bterm_cfd6[1] f_Bterm_cfd6[2] f_Bterm_cfd6[3]
|
||||
fix Bterm2 all ave/time 10 1 10 c_Bterm_red_H2[1] c_Bterm_red_H2[2] c_Bterm_red_H2[3]
|
||||
variable b_H2_1 equal f_Bterm2[1]
|
||||
variable b_H2_2 equal f_Bterm2[2]
|
||||
variable b_H2_3 equal f_Bterm2[3]
|
||||
|
||||
compute Massterm_red_CO all reduce sum f_Massterm_cfd5
|
||||
fix Massterm1 all ave/time 10 1 10 c_Massterm_red_CO
|
||||
variable mt_CO equal f_Massterm1
|
||||
|
||||
compute Massterm_red_H2 all reduce sum f_Massterm_cfd6
|
||||
fix Massterm2 all ave/time 10 1 10 c_Massterm_red_H2
|
||||
variable mt_H2 equal f_Massterm2
|
||||
|
||||
fix printAterm all print ${WI} "${time} ${a_CO_1} ${a_CO_2} ${a_CO_3} ${a_H2_1} ${a_H2_2} ${a_H2_3}" file ../DEM/post/Aterm.dat title "#time a_CO_1 aCO_2 a_CO_3 a_H2_1 a_H2_2 a_H2_3"
|
||||
|
||||
fix printBterm all print ${WI} "${time} ${b_CO_1} ${b_CO_2} ${b_CO_3} ${b_H2_1} ${b_H2_2} ${b_H2_3}" file ../DEM/post/Bterm.dat title "#time b_CO_1 b_CO_2 b_CO_3 b_H2_1 b_H2_2 b_H2_3"
|
||||
|
||||
fix printMterm all print ${WI} "${time} ${mt_CO} ${mt_H2}" file ../DEM/post/Mterm.dat title "#time mt_CO mt_H2"
|
||||
|
||||
###############
|
||||
compute mass_layer all reduce sum f_LayerMasses[1] f_LayerMasses[2] f_LayerMasses[3] f_LayerMasses[4]
|
||||
fix massLayerPrintout all ave/time 1 1 1 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]
|
||||
variable mL4 equal f_massLayerPrintout[4]
|
||||
|
||||
compute dY_CO all reduce sum f_dY_cfd5[1] f_dY_cfd5[2] f_dY_cfd5[3]
|
||||
fix dY_CO_Output all ave/time 1 1 1 c_dY_CO[1] c_dY_CO[2] c_dY_CO[3]
|
||||
variable dY_CO_1 equal f_dY_CO_Output[1]
|
||||
variable dY_CO_2 equal f_dY_CO_Output[2]
|
||||
variable dY_CO_3 equal f_dY_CO_Output[3]
|
||||
|
||||
compute dY_H2 all reduce sum f_dY_cfd6[1] f_dY_cfd6[2] f_dY_cfd6[3]
|
||||
fix dY_H2_Output all ave/time 1 1 1 c_dY_H2[1] c_dY_H2[2] c_dY_H2[3]
|
||||
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 all reduce sum f_X_CO
|
||||
fix molarFractionA_CO all ave/time 1 1 1 c_xA_CO
|
||||
variable xA_CO_1 equal f_molarFractionA_CO
|
||||
|
||||
compute xA_H2 all reduce sum f_X_H2
|
||||
fix molarFractionA_H2 all ave/time 1 1 1 c_xA_H2
|
||||
variable xA_H2_1 equal f_molarFractionA_H2
|
||||
|
||||
compute xC_CO2 all reduce sum f_X_CO2
|
||||
fix molarFractionC_CO2 all ave/time 1 1 1 c_xC_CO2
|
||||
variable xC_CO2_1 equal f_molarFractionC_CO2
|
||||
|
||||
compute xC_H2O all reduce sum f_X_H2O
|
||||
fix molarFractionC_H2O all ave/time 1 1 1 c_xC_H2O
|
||||
variable xC_H2O_1 equal f_molarFractionC_H2O
|
||||
|
||||
fix printMassLayer all print ${WI} "${time} ${mL1} ${mL2} ${mL3} ${mL4}" file ../DEM/post/MassLayers.dat title "#time mL_Fe mL_w mL_m mL_h"
|
||||
|
||||
fix printdmYLayer all print ${WI} "${time} ${dY_CO_1} ${dY_CO_2} ${dY_CO_3} ${dY_H2_1} ${dY_H2_2} ${dY_H2_3}" file ../DEM/post/dmY.dat title "#time dY_CO_1 dY_CO_2 dY_CO_3 dY_H2_1 dY_H2_2 dY_H2_3"
|
||||
|
||||
fix molarFractions all print ${WI} "${time} ${xA_CO_1} ${xA_H2_1} ${xC_CO2_1} ${xC_H2O_1}" file ../DEM/post/molarFractions.dat title "#title x_CO x_H2 x_CO2 x_H2O"
|
||||
|
||||
###############
|
||||
|
||||
compute effDiffBinary_red_CO all reduce sum f_effDiffBinary_cfd5[1] f_effDiffBinary_cfd5[2] f_effDiffBinary_cfd5[3]
|
||||
fix effDiffBinary1 all ave/time 10 1 10 c_effDiffBinary_red_CO[1] c_effDiffBinary_red_CO[2] c_effDiffBinary_red_CO[3]
|
||||
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 all reduce sum f_effDiffBinary_cfd6[1] f_effDiffBinary_cfd6[2] f_effDiffBinary_cfd6[3]
|
||||
fix effDiffBinary2 all ave/time 10 1 10 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]
|
||||
variable dij_H2_3 equal f_effDiffBinary2[3]
|
||||
|
||||
compute effDiffKnud_red_CO all reduce sum f_effDiffKnud_cfd5[1] f_effDiffKnud_cfd5[2] f_effDiffKnud_cfd5[3]
|
||||
fix effDiffKnud1 all ave/time 10 1 10 c_effDiffKnud_red_CO[1] c_effDiffKnud_red_CO[2] c_effDiffKnud_red_CO[3]
|
||||
variable dik_CO_1 equal f_effDiffKnud1[1]
|
||||
variable dik_CO_2 equal f_effDiffKnud1[2]
|
||||
variable dik_CO_3 equal f_effDiffKnud1[3]
|
||||
|
||||
compute effDiffKnud_red_H2 all reduce sum f_effDiffKnud_cfd6[1] f_effDiffKnud_cfd6[2] f_effDiffKnud_cfd6[3]
|
||||
fix effDiffKnud2 all ave/time 10 1 10 c_effDiffKnud_red_H2[1] c_effDiffKnud_red_H2[2] c_effDiffKnud_red_H2[3]
|
||||
variable dik_H2_1 equal f_effDiffKnud2[1]
|
||||
variable dik_H2_2 equal f_effDiffKnud2[2]
|
||||
variable dik_H2_3 equal f_effDiffKnud2[3]
|
||||
|
||||
fix printDiffTerms all print ${WI} "${time} ${dij_CO_1} ${dij_CO_2} ${dij_CO_3} ${dij_H2_1} ${dij_H2_2} ${dij_H2_3} ${dik_CO_1} ${dik_CO_2} ${dik_CO_3} ${dik_H2_1} ${dik_H2_2} ${dik_H2_3} " file ../DEM/post/DiffTerm.dat title "#time dij_CO_1 dij_CO_2 dij_CO_3 dij_H2_1 dij_H2_2 dij_H2_3 dik_CO_1 dik_CO_2 dik_CO_3 dik_H2_1 dik_H2_2 dik_H2_3"
|
||||
|
||||
###############
|
||||
|
||||
## Check Layer Radii and Write them to files ###
|
||||
compute layerRad1 all reduce sum f_LayerRelRadii[1]
|
||||
fix redRad1 all ave/time 1 1 1 c_layerRad1
|
||||
variable rr1 equal f_redRad1
|
||||
|
||||
compute layerRad2 all reduce sum f_LayerRelRadii[2]
|
||||
fix redRad2 all ave/time 1 1 1 c_layerRad2
|
||||
variable rr2 equal f_redRad2
|
||||
|
||||
compute layerRad3 all reduce sum f_LayerRelRadii[3]
|
||||
fix redRad3 all ave/time 1 1 1 c_layerRad3
|
||||
variable rr3 equal f_redRad3
|
||||
|
||||
compute layerRad4 all reduce sum f_LayerRelRadii[4]
|
||||
fix redRad4 all ave/time 1 1 1 c_layerRad4
|
||||
variable rr4 equal f_redRad4
|
||||
|
||||
fix printRelRadii all print ${WI} "${time} ${rr1} ${rr2} ${rr3} ${rr4}" file ../DEM/post/relRadii.dat title "#time relRad_1 relRad_2 relRad_3 relRad_4"
|
||||
|
||||
###############
|
||||
################################################################################
|
||||
# screen output
|
||||
compute rke all erotate/sphere
|
||||
thermo_style custom step atoms ke c_rke vol
|
||||
|
||||
Reference in New Issue
Block a user