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SOLUTION 0 units mg/l temp 25.0 pH 7.0 charge pe 12.5 DOC 6 DO 9 NO3- 20 NH4+ 0.05END

SOLUTION_MASTER_SPECIES Doc Doc 0 Doc 12SOLUTION_SPECIESDoc = Doc log_k 0SOLUTION 0 units mg/l temp 25.0 pH 7.0 charge pe 12.5 Doc 12 mg/L as C O(0) 9 O2(g) -0.7 10 N(5) 20 mg/L as N Amm 14 mg/L as NENDRATESAmm_oxidation-start10 k = 0.1/(24*3600) # 0.1 per day20 o2 = TOT("O(0)")30 rate = k * TOT("Amm") * o2/(1e-10 + o2)40 moles = rate * TIME50 SAVE moles 60 END-endDOC_oxidation-start10 k = 0.01/(24*3600) # 0.01 per day20 o2 = TOT("O(0)")30 rate = k * TOT("Doc") * o2/(1e-10 + o2)40 moles = rate * TIME50 SAVE moles60 ENDENDUSE solution 0KINETICS-step 864000 in 10Amm_oxidation-formula Amm -1 NH3 1DOC_oxidation-formula Doc -1 CH2O 1EQUILIBRIUM_PHASESO2(g) -0.7 10USER_GRAPH 1 -headings time O2(aq) Amm Doc -axis_titles "Time, days" "Molality" "" -initial_solutions false -connect_simulations true -plot_concentration_vs x -start10 GRAPH_X TOTAL_TIME / (24*3600)20 GRAPH_Y TOT("O(0)"), TOT("Amm"), TOT("Doc") -end

SOLUTION_MASTER_SPECIES Doc Doc 0 Doc 12SOLUTION_SPECIESDoc = Doc log_k 0Ntg = Ntg # N2 -log_k 0 -dw 1.96e-9 -Vm 7 # Pray et al., 1952, IEC 44. 1146SOLUTION 0 units mg/l temp 25.0 pH 7.0 charge pe 12.5 Doc 12 mg/L as C O(0) 9 O2(g) -0.7 10 N(5) 20 mg/L as N AmmH+ 14 mg/L as NENDRATESAmm_oxidation-start10 k = 0.1/(24*3600) # 0.1 per day20 o2 = TOT("O(0)")30 rate = k * TOT("N(-3)") * o2/(1e-10 + o2)40 moles = rate * TIME50 SAVE moles60 END-endDOC_oxidation-start10 k = 0.01/(24*3600) # 0.01 per day20 o2 = TOT("O(0)")30 rate = k * TOT("Doc") * o2/(1e-10 + o2)40 moles = rate * TIME50 SAVE moles60 END-endN_reduction-start10 k = 0.005/(24*3600) # 0.005 per day20 rate = k * TOT("Doc") * TOT("N(-3)")30 moles = rate * TIME40 SAVE moles50 END-endUSE solution 0KINETICS-step 8640000 in 100Amm_oxidation-formula AmmH+ -1 O -2 No3- 1DOC_oxidation-formula Doc -1 O -1 CO2 1N_reduction-formula Doc -5 No3- -4 CO2 5 Ntg 2#EQUILIBRIUM_PHASES#O2(g) -0.7 10USER_GRAPH 1 -headings time O2(aq) Amm Doc N2 (g) -axis_titles "Time, days" "Molality" "" -initial_solutions false -connect_simulations true -plot_concentration_vs x -start10 GRAPH_X TOTAL_TIME / (24*3600)20 GRAPH_Y TOT("O(0)"), TOT("N(-3)"), TOT("Doc"),TOT("Ntg") -end

SOLUTION_MASTER_SPECIES Doc Doc 0 Doc 12 N2(aq) N2(aq) 0 N2(aq) 28SOLUTION_SPECIESDoc = Doc log_k 0N2(aq) = N2(aq) # N2 -log_k 0.0001

SOLUTION_SPECIES2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O# -log_k 207.08 -log_k 0.0 -delta_h -312.130 kcal -dw 1.96e-9 -Vm 7 # Pray et al., 1952, IEC 44. 1146

-formula Amm -1 NH3 +1

SOLUTION_MASTER_SPECIES Doc Doc 0 Doc 12SOLUTION_SPECIES Doc = Doc log_k 0 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O #-log_k 207.08 -log_k 0 -delta_h -312.130 kcal -dw 1.96e-9 -Vm 7 # Pray et al., 1952, IEC 44. 1146 SOLUTION 0 units mg/l temp 25.0 pH 7.0 charge pe 4 Doc 12 mg/L as C O(0) 9 O2(g) -0.68 10 N(5) 20 mg/L as N Amm 12 mg/L as NENDRATESAmm_oxidation-start10 k = 0.1/(24*3600) # 0.1 per day20 o2 = TOT("O(0)")30 rate = k * TOT("Amm") * o2/(1e-10 + o2)40 moles = rate * TIME50 SAVE moles60 END-endDOC_oxidation-start10 k = 0.01/(24*3600) # 0.01 per day20 o2 = TOT("O(0)")30 rate = k * TOT("Doc") * o2/(1e-10 + o2)40 moles = rate * TIME50 SAVE moles60 END-endN_reduction-start10 k = 0.005/(24*3600) # 0.005 per day20 rate = k * TOT("Doc") * TOT("Amm")* o2/(1e-10 + o2)30 moles = rate * TIME40 SAVE moles50 END-endUSE solution 0KINETICS-step 864000 in 20Amm_oxidation-formula Amm -1 NH3 1DOC_oxidation-formula Doc -1 CH2O 1N_reduction-formula Doc -5 Amm -4 CH2O 5 Ntg 2#EQUILIBRIUM_PHASES#O2(g) -0.7 10USER_GRAPH 1 -headings time O2(aq) Amm Doc N2 (g) -axis_titles "Time, days" "Molality" "" -initial_solutions false -connect_simulations true -plot_concentration_vs x -start10 GRAPH_X TOTAL_TIME / (24*3600)20 GRAPH_Y TOT("O(0)"), TOT("Amm"), TOT("Doc"),TOT("Ntg") -end

SOLUTION_MASTER_SPECIES Doc Doc 0 Doc 12SOLUTION_SPECIES Doc = Doc log_k 0 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O #-log_k 207.08 -log_k 0 -delta_h -312.130 kcal -dw 1.96e-9 -Vm 7 # Pray et al., 1952, IEC 44. 1146 SOLUTION 0 units mg/l temp 25.0 pH 7.0 charge pe 4 Doc 6 mg/L # Doc concentration Measured in the river O(0) 9 O2(g) -0.68 10 # O2 concentration Measured in the river N(5) 20 mg/L # No3- concentration Measured in the river Amm 0.05 mg/L # NH4+ concentration Measured in the riverENDRATESAmm_oxidation-start10 k = 0.1/(24*3600) # 0.1 per day20 o2 = TOT("O(0)")30 rate = k * TOT("Amm") * o2/(1e-10 + o2)40 moles = rate * TIME50 SAVE moles60 END-endDOC_oxidation-start10 k = 0.1/(24*3600) # 0.01 per day20 o2 = TOT("O(0)")30 rate = k * TOT("Doc") * o2/(1e-10 + o2)40 moles = rate * TIME50 SAVE moles60 END-endN_reduction-start10 k = 5/(24*3600) # 0.05 per day20 rate = k * TOT("Doc") * TOT("N(5)")30 moles = rate * TIME40 SAVE moles50 END-endUSE solution 0KINETICS-step 864000 in 20Amm_oxidation -formula Amm -1 NH3 1DOC_oxidation -formula Doc -1 CH2O 1N_reduction -formula Doc -1 N -2 CH2O 1 Ntg 1#EQUILIBRIUM_PHASES#O2(g) -0.7 10USER_GRAPH 1 -headings time O2(aq) Amm Doc N2(g) N(5) C(4) -axis_titles "Time, days" "Molality" "" -initial_solutions false -connect_simulations true -plot_concentration_vs x -start10 GRAPH_X TOTAL_TIME / (24*3600)20 GRAPH_Y TOT("O(0)"), TOT("Amm"), TOT("Doc"),TOT("N(0)"),TOT("N(5)"),TOT("C(4)") -end

SOLUTION_MASTER_SPECIES Doc Doc 0 Doc 12SOLUTION_SPECIES Doc = Doc log_k 0 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O #-log_k 207.08 -log_k 0 -delta_h -312.130 kcal -dw 1.96e-9 -Vm 7 # Pray et al., 1952, IEC 44. 1146 SOLUTION 0 units mg/l temp 25.0 pH 7.0 charge pe 4 Doc 6 mg/L # Doc concentration Measured in the river O(0) 9 O2(g) -0.68 10 # O2 concentration Measured in the river N(5) 20 mg/L # No3- concentration Measured in the river Amm 0.05 mg/L # NH4+ concentration Measured in the riverENDRATESAmm_oxidation-start10 k = 0.1/(24*3600) # 0.1 per day20 o2 = TOT("O(0)")30 rate = k * TOT("Amm") * o2/(1e-10 + o2)40 moles = rate * TIME50 SAVE moles60 END-endDOC_oxidation-start10 k = 0.1/(24*3600) # 0.01 per day20 o2 = TOT("O(0)")30 rate = k * TOT("Doc") * o2/(1e-10 + o2)40 moles = rate * TIME50 SAVE moles60 END-endN_reduction-start10 k = 5/(24*3600) # 0.05 per day20 rate = k * TOT("Doc") * TOT("N(5)") * 1e-10/(TOT("O(0)") + 1e-10)30 moles = rate * TIME40 SAVE moles50 END-endENDINCREMENTAL_REACTIONS trueUSE solution 0KINETICS-step 864000 in 20Amm_oxidation -formula Amm -1 NH3 1DOC_oxidation -formula Doc -1 CH2O 1N_reduction -formula Doc -2.5 N -2 CH2O 2.5 Ntg 1USER_GRAPH 1 -headings time O2(aq) Amm Doc N(5) C(4) Ntg -axis_titles "Time, days" "Molality" "Ntg, molality" -initial_solutions false -connect_simulations true -plot_concentration_vs x -start10 GRAPH_X TOTAL_TIME / (24*3600)20 GRAPH_Y TOT("O(0)"), TOT("Amm"), TOT("Doc"),TOT("N(5)"),TOT("C(4)")30 GRAPH_SY TOT("Ntg") -endUSER_GRAPH 2 -headings time DOC_oxidation Amm_oxidation N_reduction -axis_titles "Days" "Rate DOC_ox, mol/d" "Rate Amm_ox and N_red, mol/d" -initial_solutions false -connect_simulations true -plot_concentration_vs x -start10 GRAPH_X TOTAL_TIME / (24*3600)20 delta = KIN_TIME / (24*3600)30 GRAPH_Y KIN_DELTA("DOC_oxidation") / delta40 GRAPH_SY KIN_DELTA("Amm_oxidation") / delta50 GRAPH_SY KIN_DELTA("N_reduction") / delta -end -active trueEND