####Average velocity of 153.96 cm/day 50IR Column####SOLUTION 0 units mol/kgw pH 7.0 Cr(6) 3.85e-4 Na 10.0 charge Cl 10.0 ENDSOLUTION 1-15 units mol/kgw pH 7.0 Na 10.0e-30 #charge Cl 10.0e-30EQUILIBRIUM_PHASES 1-15 CO2(g) -3.5 1.0 Calcite 0.0 1.0USE Solution noneSAVE solution 1-15END#RATESCr_reduction -start 10 Cr_six = TOT("Cr(6)") # Total molality of Cr_six 20 if (Cr_six <= 0) then goto 200 #the amount of Cr_six is less than zero i.e. not enough 30 S = 65 #m2/L 40 kobs = 9.08e-3 #L/m2.s 50 f1 = Cr_six^0.5 60 f2 = act("H+") 70 f3 = f2^0.5 50 rate = kobs * f1 * f3 * S 60 moles = rate * TIME 70 PUT(rate, 1) 80 PUT(f1, 2) 90 PUT(f2, 3) 100 PUT(f3, 4) 110 PUT(S, 5) 120 PUT(kobs,6) 200 SAVE moles -endKINETICS 1-15Cr_reduction -m 29.10 #mol/L of Fe -formula Fe(OH)3 1.0 Crtri(OH)3 1.0 OH- 2.0 CrO4-2 -1.0 H2O -4.0 Fe -1.0END#TRANSPORT -cells 15 -length 0.01 #meters -shifts 154 -time_step 561.2 #seconds -flow_direction forward -boundary_condition flux flux -dispersivity 0.14 #-correct_disp true -diffusion_coef 0.0e-25 -punch_cells 1-15 -punch_frequency 1 -print_cells 1-15 -print_frequency 1SELECTED_OUTPUT -file k_quest.sel -reset true# -totals Na Cl Cr(6) Crtri Feii Fe(3) FeUSER_PUNCH -headings log10_act_h Internal_Time Na_Conc Cl_Conc Cr(VI)_Conc Cr(III)_Conc Fe(II)_Conc Fe(III)_Conc Fe_Conc Cr_Reduction_Rate SQRT_Cr(VI)_Conc Act_H+ SQRT_Act_H+ Iron_Surf Rate_Const_k SI_Aragonite SI_Calcite SI_Siderite10 internal_time = TIME20 cr_reduct_rate = GET(1)30 sqrt_cr_conc = GET(2)40 act_h = GET(3)50 sqrt_act_h = GET(4)60 Surf_iron = GET(5)70 rate_cnst_k = GET(6)80 PUNCH -LA("H+"), internal_time, TOT("Na"), TOT("Cl"), TOT("Cr(6)"), TOT("Cr_tri"), TOT("Feii"), TOT("Fe(3)"), TOT("Fe"), cr_reduct_rate, sqrt_cr_conc, act_h, sqrt_act_h, Surf_iron, rate_cnst_k, SI("Aragonite"), SI("Calcite"), SI("Siderite") END
####Average velocity of 153.96 cm/day 50IR Column####SOLUTION 0 units mol/kgw pH 7.0 Cr(6) 3.85e-4 Na 10.0 charge Cl 10.0 ENDSOLUTION 1-15 units mol/kgw pH 7.0 Na 10.0e-30 #charge Cl 10.0e-30EQUILIBRIUM_PHASES 1-15 CO2(g) -3.5 1.0 Calcite 0.0 1.0 Goethite 0 0USE Solution noneSAVE solution 1-15END#RATESCr_reduction -start 10 Cr_six = TOT("Cr(6)") # Total molality of Cr_six 20 if (Cr_six <= 0) then goto 300 #the amount of Cr_six is less than zero i.e. not enough 30 S = 65 #m2/L 40 kobs = 9.08e-3 #L/m2.s 50 f1 = Cr_six^0.5 60 f2 = act("H+") 70 f3 = f2^0.5 150 rate = kobs * f1 * f3 * S 160 moles = rate * TIME 170 PUT(rate, 1) 180 PUT(f1, 2) 190 PUT(f2, 3) 200 PUT(f3, 4) 210 PUT(S, 5) 220 PUT(kobs,6) 300 SAVE moles -endKINETICS 1-15Cr_reduction -m 29.10 #mol/L of Fe #-formula Fe(OH)3 1.0 Crtri(OH)3 1.0 OH- 2.0 CrO4-2 -1.0 H2O -4.0 Fe -1.0 -formula Fe 1END#TRANSPORT -cells 15 -length 0.01 #meters -shifts 30 #154 -time_step 561.2 #seconds -flow_direction forward -boundary_condition flux flux -dispersivity 0.14 #-correct_disp true -diffusion_coef 0.0e-25 -punch_cells 1-15 -punch_frequency 10 -print_cells 1-15 -print_frequency 15USER_GRAPH 1 -headings dist Cr(6) Cr(3) Fe -axis_titles "Distance, m" "Molality" -initial_solutions false -connect_simulations true -plot_concentration_vs x -start10 GRAPH_X DIST20 GRAPH_Y TOT("Cr(6)"), TOT("Cr(3)"), TOT("Fe") -endUSER_GRAPH 2 -headings dist delta(Cr_reduction) delta(Goethite) -axis_titles "Distance, m" "Delta, moles" -initial_solutions false -connect_simulations true -plot_concentration_vs x -start10 GRAPH_X DIST30 GRAPH_Y EQUI_DELTA("Goethite"), KIN_DELTA("Cr_reduction") -endEND