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# Title Pyrite DissolutionPHASES# from https://github.com/HydrogeoIU/PHREEQC-Kinetic-LibraryPyriteFe1S2 + 1.0000 H2O = 0.5000 O2 + 2.0000 HS- + 1.0000 Fe+2 -analytic 7.990927e+003 2.426724e+000 -3.481962e+005 -3.112050e+003 1.492998e+007 -8.237808e-004 -Vm 23.9400SOLUTIONtemp 25units mol/kgwph 3EQUILIBRIUM_PHASESPyrite 0 1KINETICS 1Pyrite -m 1 # moles of solid per kg of water -parms 50 1 # total surface area per kg of water (m2/kgw) and the scaling factor -steps 1 second in 100 steps # define time steps INCREMENTAL_REACTIONS TRUERATESpyrite# from Palandri and Kharaka 2004# experimental condition range T=20-40C, pH=1-4-start1 rem unit should be mol,kgw-1 and second-12 rem parm(1) is surface area in the unit of m2/kgw3 rem calculation of surface area can be found in the note4 rem M is current moles of minerals. M0 is the initial moles of minerals5 rem parm(2) is a correction factor10 rem acid solution parameters11 a1=2.82E+0212 E1=5690013 n1=-0.50014 n3=0.50030 rem neutral solution parameters31 a3=2.64E+0532 E3=5690033 n2=0.50036 rem rate=0 if no minerals and undersaturated40 SR_mineral=SR("pyrite")41 if (M<0) then goto 20042 if (M=0 and SR_mineral<1) then goto 20043 if (M0<=0) then SA=PARM(1) else SA=PARM(1)*(M/M0)^0.6750 if (SA<=0) then SA=160 R=8.3145175 Rate1=a1*EXP(-E1/R/TK)*ACT("H+")^n1*ACT("Fe+3")^n3 #acid rate expression80 Rate2=a2*EXP(-E2/R/TK)*ACT("O2") #neutral rate expression90 Rate=(Rate1+Rate2)*(1-Sr_mineral)*SA*parm(2)100 moles= rate*Time200 save moles-endSELECTED_OUTPUT -file pyrite_dissolution.txt -reset falseUSER_PUNCH -headings Time(seconds) SI(Pyrite) pH Tot_S Tot_Fe -start 10 punch TOTAL_TIME SI("Pyrite") LA("H+")*(-1) TOT("S") TOT("Fe") -endEND

# Title Pyrite DissolutionPHASES# from https://github.com/HydrogeoIU/PHREEQC-Kinetic-LibraryPyriteFe1S2 + 1.0000 H2O = 0.5000 O2 + 2.0000 HS- + 1.0000 Fe+2 -analytic 7.990927e+003 2.426724e+000 -3.481962e+005 -3.112050e+003 1.492998e+007 -8.237808e-004 -Vm 23.9400SOLUTIONtemp 25units mol/kgwO(0) 1.0 O2(g) -0.7ph 3EQUILIBRIUM_PHASESGoethiteKINETICS 1Pyrite -m 1 # moles of solid per kg of water -parms 50 1 # total surface area per kg of water (m2/kgw) and the scaling factor -steps 518400 second in 100 steps # 6 days INCREMENTAL_REACTIONS TRUERATESpyrite# from Palandri and Kharaka 2004# experimental condition range T=20-40C, pH=1-4-start1 rem unit should be mol,kgw-1 and second-12 rem parm(1) is surface area in the unit of m2/kgw3 rem calculation of surface area can be found in the note4 rem M is current moles of minerals. M0 is the initial moles of minerals5 rem parm(2) is a correction factor10 rem acid solution parameters11 a1=2.82E+0212 E1=5690013 n1=-0.50014 n3=0.50030 rem neutral solution parameters31 a3=2.64E+0532 E3=5690033 n2=0.50036 rem rate=0 if no minerals and undersaturated40 SR_mineral=SR("pyrite")41 if (M<0) then goto 20042 if (M=0 and SR_mineral<1) then goto 20043 if (M0<=0) then SA=PARM(1) else SA=PARM(1)*(M/M0)^0.6750 if (SA<=0) then SA=160 R=8.3145175 Rate1=a1*EXP(-E1/R/TK)*ACT("H+")^n1*ACT("Fe+3")^n3 #acid rate expression80 Rate2=a2*EXP(-E2/R/TK)*ACT("O2") #neutral rate expression90 Rate=(Rate1+Rate2)*(1-Sr_mineral)*SA*parm(2)100 moles= rate*Time200 save moles-endSELECTED_OUTPUT -file pyrite_dissolution.txt -reset falseUSER_PUNCH -headings Time(seconds) SI(Pyrite) pH Tot_S Tot_Fe -start 10 punch TOTAL_TIME/86400 SI("Pyrite") LA("H+")*(-1) TOT("S") TOT("Fe") -endEND

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# Title Pyrite DissolutionPHASES# from https://github.com/HydrogeoIU/PHREEQC-Kinetic-LibraryPyriteFe1S2 + 1.0000 H2O = 0.5000 O2 + 2.0000 HS- + 1.0000 Fe+2 -analytic 7.990927e+003 2.426724e+000 -3.481962e+005 -3.112050e+003 1.492998e+007 -8.237808e-004 -Vm 23.9400RATESpyrite# from Palandri and Kharaka 2004# experimental condition range T=20-40C, pH=1-4-start1 rem unit should be mol,kgw-1 and second-12 rem parm(1) is surface area in the unit of m2/kgw3 rem calculation of surface area can be found in the note4 rem M is current moles of minerals. M0 is the initial moles of minerals5 rem parm(2) is a correction factor10 rem acid solution parameters11 a1=2.82E+0212 E1=5690013 n1=-0.50014 n3=0.50030 rem neutral solution parameters31 a3=2.64E+0532 E3=5690033 n2=0.50036 rem rate=0 if no minerals and undersaturated40 SR_mineral=SR("pyrite")41 if (M<0) then goto 20042 if (M=0 and SR_mineral<1) then goto 20043 if (M0<=0) then SA=PARM(1) else SA=PARM(1)*(M/M0)^0.6750 if (SA<=0) then SA=160 R=8.3145175 Rate1=a1*EXP(-E1/R/TK)*ACT("H+")^n1*ACT("Fe+3")^n3 #acid rate expression80 Rate2=a2*EXP(-E2/R/TK)*ACT("O2") #neutral rate expression90 Rate=(Rate1+Rate2)*(1-Sr_mineral)*SA*parm(2)100 moles= rate*Time200 save moles-endENDSOLUTIONtemp 25units mol/kgwO(0) 1.0 O2(g) -0.7ph 3EQUILIBRIUM_PHASESGoethiteKINETICS 1Pyrite-m 1 # moles of solid per kg of water-parms 50 1 # total surface area per kg of water (m2/kgw) and the scaling factor-steps 518400 second in 100 steps # 6 daysINCREMENTAL_REACTIONS TRUEUSER_GRAPH 1 -headings time SI(Pyrite) O2 HS- Fe+2 -axis_scale sy_axis auto auto auto auto auto -initial_solutions false -connect_simulations true -plot_concentration_vs x -start10 GRAPH_X TOTAL_TIME/8640020 GRAPH_Y SI("Pyrite")30 GRAPH_Y 0.5*LA("O2"), 2*LA("HS-"), LA("Fe+2") -end -active trueEND