Input file: phreeqec.in Output file: phreeqec.out Database file: phreeqc.dat ------------------ Reading data base. ------------------ SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES END ------------------------------------ Reading input data for simulation 1. ------------------------------------ PRINT totals true species true KNOBS iterations 150 TITLE SOLUTION 1 units mol/L pH 2.000000 pe 0.000000 temp 25.000000 Ip 1.000000 charge S 1.000000e-04 F 5.000000e-06 Og 3.583300e-01 K 1.000000e-04 PHASES Fix_H+ H+ = H+ log_k 0.0 EQUILIBRIUM_PHASES 1 alunite 0.0 1.000000e+00 Fix_H+ -2.000000e+0 IpOH 10 END ----- TITLE ----- ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- Initial solution 1. -----------------------------Solution composition------------------------------ Elements Molality Moles F 5.232e-006 5.232e-006 Ip 2.547e-001 2.547e-001 Charge balance K 1.046e-004 1.046e-004 Og 3.749e-001 3.749e-001 S 1.046e-004 1.046e-004 ----------------------------Description of solution---------------------------- pH = 2.000 pe = 0.000 Activity of water = 0.989 Ionic strength = 2.686e-001 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = -8.702e-001 Total carbon (mol/kg) = 0.000e+000 Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.000 Electrical balance (eq) = 4.314e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 6 Total H = 1.118867e+002 Total O = 5.550867e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.358e-002 1.000e-002 -1.867 -2.000 -0.133 H2 6.655e-008 7.079e-008 -7.177 -7.150 0.027 OH- 1.349e-012 9.936e-013 -11.870 -12.003 -0.133 H2O 5.551e+001 9.891e-001 -0.005 -0.005 0.000 O2 0.000e+000 0.000e+000 -78.116 -78.090 0.027 F 5.232e-006 HF 4.765e-006 5.069e-006 -5.322 -5.295 0.027 F- 4.664e-007 3.435e-007 -6.331 -6.464 -0.133 Ip 2.547e-001 Ip+ 2.547e-001 1.876e-001 -0.594 -0.727 -0.133 IpOH 1.744e-017 1.856e-017 -16.758 -16.732 0.027 Ip 1.764e-021 1.876e-021 -20.754 -20.727 0.027 K 1.046e-004 K+ 1.046e-004 7.216e-005 -3.980 -4.142 -0.161 Og 3.749e-001 H2Og- 2.681e-001 1.974e-001 -0.572 -0.705 -0.133 H3Og 1.068e-001 1.136e-001 -0.971 -0.945 0.027 HOg-2 8.446e-005 2.486e-005 -4.073 -4.605 -0.531 Og-3 5.764e-009 3.676e-010 -8.239 -9.435 -1.195 S 1.046e-004 SO4-2 7.540e-005 2.219e-005 -4.123 -4.654 -0.531 HSO4- 2.924e-005 2.153e-005 -4.534 -4.667 -0.133 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Fix_H+ -2.00 -2.00 0.00 H+ ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta alunite 0.00 -1.63 -1.63 1.000e+000 9.431e-001-5.691e-002 Fix_H+ -2.00 -2.00 0.00 IpOH is reactant 1.000e+001 1.023e+001 2.344e-001 -----------------------------Solution composition------------------------------ Elements Molality Moles Al 1.704e-001 1.707e-001 F 5.222e-006 5.232e-006 Ip 2.030e-002 2.034e-002 K 5.690e-002 5.701e-002 Og 3.742e-001 3.749e-001 S 1.137e-001 1.139e-001 ----------------------------Description of solution---------------------------- pH = 2.000 Charge balance pe = -0.008 Adjusted to redox equilibrium Activity of water = 0.990 Ionic strength = 4.363e-001 Mass of water (kg) = 1.002e+000 Total alkalinity (eq/kg) = -7.617e-001 Total carbon (mol/kg) = 0.000e+000 Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.000 Electrical balance (eq) = 5.599e-011 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 15 Total H = 1.119938e+002 Total O = 5.607097e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.368e-002 1.000e-002 -1.864 -2.000 -0.136 H2 6.642e-008 7.344e-008 -7.178 -7.134 0.044 OH- 1.360e-012 9.945e-013 -11.866 -12.002 -0.136 H2O 5.551e+001 9.900e-001 -0.004 -0.004 0.000 O2 0.000e+000 0.000e+000 -78.164 -78.121 0.044 Al 1.704e-001 AlHOg+ 9.092e-002 6.648e-002 -1.041 -1.177 -0.136 Al+3 3.236e-002 1.935e-003 -1.490 -2.713 -1.223 AlSO4+ 2.664e-002 1.948e-002 -1.574 -1.710 -0.136 Al(SO4)2- 2.034e-002 1.487e-002 -1.692 -1.828 -0.136 AlOg 1.200e-004 1.327e-004 -3.921 -3.877 0.044 AlOH+2 6.856e-006 1.960e-006 -5.164 -5.708 -0.544 AlF+2 5.221e-006 1.493e-006 -5.282 -5.826 -0.544 Al(OH)2+ 2.060e-009 1.506e-009 -8.686 -8.822 -0.136 AlF2+ 8.457e-011 6.184e-011 -10.073 -10.209 -0.136 AlF3 7.851e-017 8.681e-017 -16.105 -16.061 0.044 Al(OH)4- 2.542e-018 1.859e-018 -17.595 -17.731 -0.136 AlF4- 4.485e-024 3.280e-024 -23.348 -23.484 -0.136 AlF5-2 8.647e-034 2.473e-034 -33.063 -33.607 -0.544 F 5.222e-006 AlF+2 5.221e-006 1.493e-006 -5.282 -5.826 -0.544 HF 1.006e-009 1.112e-009 -8.997 -8.954 0.044 F- 1.031e-010 7.539e-011 -9.987 -10.123 -0.136 AlF2+ 8.457e-011 6.184e-011 -10.073 -10.209 -0.136 AlF3 7.851e-017 8.681e-017 -16.105 -16.061 0.044 AlF4- 4.485e-024 3.280e-024 -23.348 -23.484 -0.136 AlF5-2 8.647e-034 2.473e-034 -33.063 -33.607 -0.544 Ip 2.030e-002 Ip+ 2.030e-002 1.484e-002 -1.693 -1.828 -0.136 IpOH 1.329e-018 1.469e-018 -17.876 -17.833 0.044 Ip 1.367e-022 1.512e-022 -21.864 -21.820 0.044 K 5.690e-002 K+ 5.690e-002 3.719e-002 -1.245 -1.430 -0.185 Og 3.742e-001 H2Og- 2.051e-001 1.500e-001 -0.688 -0.824 -0.136 AlHOg+ 9.092e-002 6.648e-002 -1.041 -1.177 -0.136 H3Og 7.805e-002 8.630e-002 -1.108 -1.064 0.044 AlOg 1.200e-004 1.327e-004 -3.921 -3.877 0.044 HOg-2 6.602e-005 1.888e-005 -4.180 -4.724 -0.544 Og-3 4.670e-009 2.792e-010 -8.331 -9.554 -1.223 S 1.137e-001 SO4-2 3.362e-002 9.613e-003 -1.473 -2.017 -0.544 AlSO4+ 2.664e-002 1.948e-002 -1.574 -1.710 -0.136 Al(SO4)2- 2.034e-002 1.487e-002 -1.692 -1.828 -0.136 HSO4- 1.276e-002 9.330e-003 -1.894 -2.030 -0.136 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT alunite 0.00 -1.63 -1.63 KAl3(SO4)2(OH)6 Fix_H+ -2.00 -2.00 0.00 H+ ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 2. ------------------------------------ ----------- End of run. -----------
PRINT -totals true -species true KNOBS -iterations 150 TITLE SOLUTION 1 units mol/L pH 2.000000 pe 0.000000 temp 25.000000 Ip 1.000000 charge S 1.000000e-04 F 5.000000e-06 Og 3.583300e-01 K 1.000000e-04 PHASES Fix_H+ H+ = H+ log_k 0.0 EQUILIBRIUM_PHASES 1 alunite 0.0 1.000000e+00 Fix_H+ -2.000000e+0 IpOH 10 END
# This is a PHREEQC database file converted from # PHREEQE format with PHCBC, PHreeqe to preeqeC (data)Base Converter # SOLUTION_MASTER_SPECIES # #element species alk element_gfw # H H+ 0.000000 H 1.007970 H(1) H+ -1. 0.0 E e- 0.000000 0.0 0.000000 O H2O 0.000000 O 15.999400 O(-2) H2O 0.0 0.0 K K+ 0.000000 K 39.098301 Al Al+3 0.000000 Al 26.981501 S SO4-2 0.000000 S 96.059998 F F- 0.000000 F 18.998400 Og Og-3 0.000000 Og 12.000000 Im Im 0.000000 Im 40.000000 Ip Ip 0.000000 Ip 40.000000 Na Na+ 0.000000 Na 22.989799 # SOLUTION_SPECIES # #1 H+ H+ = H+ logk 0.000000 delta_h 0.000000 kcal #2 e- e- = e- logk 0.000000 delta_h 0.000000 kcal #3 H2O H2O = H2O logk 0.000000 delta_h 0.000000 kcal #7 K+ K+ = K+ logk 0.000000 delta_h 0.000000 kcal -gamma 3.500000 0.015000 #6 Na+ Na+ = Na+ logk 0.000000 delta_h 0.000000 kcal #10 Al+3 Al+3 = Al+3 logk 0.000000 delta_h 0.000000 kcal #16 SO4-2 SO4-2 = SO4-2 logk 0.000000 delta_h 0.000000 kcal # Im Im = Im logk 0.000000 delta_h 0.000000 kcal # Ip Ip = Ip logk 0.000000 delta_h 0.000000 kcal #20 F- F- = F- logk 0.000000 delta_h 0.000000 kcal #20 Og-3 Og-3 = Og-3 logk 0.000000 delta_h 0.000000 kcal #31 OH- H2O = OH- + H+ logk -13.998000 delta_h 13.345000 kcal #32 O2_aq 2 H2O = O2 + 4 H+ + 4 e- logk -86.080002 delta_h 134.789993 kcal #33 H2_aq 2 e- + 2 H+ = H2 logk -3.150000 delta_h -1.759000 kcal #40 HSO4- SO4-2 + H+ = HSO4- logk 1.987000 delta_h 4.910000 kcal #41 S-2 # SO4-2 + 8 e- + 8 H+ = S-2 + 4 H2O # logk 20.735001 # delta_h -28.040001 kcal # #42 HS- # SO4-2 + 8 e- + 9 H+ = HS- + 4 H2O # logk 33.652000 # delta_h -40.139999 kcal #43 H2S # SO4-2 + 8 e- + 10 H+ = H2S + 4 H2O # logk 40.644001 # delta_h -65.440002 kcal #69 HF F- + H+ = HF logk 3.169000 delta_h 3.460000 kcal #70 HF2- #2 F- + H+ = HF2- # logk 3.749000 # delta_h 4.550000 kcal # #100 KSO4- # SO4-2 + K+ = KSO4- # logk 0.850000 # delta_h 2.250000 kcal #150 AlOH+2 Al+3 + H2O = AlOH+2 + H+ logk -4.990000 delta_h 11.900000 kcal #151 Al(OH)2+ Al+3 + 2 H2O = Al(OH)2+ + 2 H+ logk -10.100000 delta_h 0.000000 kcal #152 Al(OH)3 # Al+3 + 3 H2O = Al(OH)3 + 3 H+ # logk -16.000000 # delta_h 0.000000 kcal #153 Al(OH)4- Al+3 + 4 H2O = Al(OH)4- + 4 H+ logk -23.000000 delta_h 44.060001 kcal #154 AlSO4+ SO4-2 + Al+3 = AlSO4+ logk 3.020000 delta_h 2.150000 kcal #155 Al(SO4)2- 2 SO4-2 + Al+3 = Al(SO4)2- logk 4.920000 delta_h 2.840000 kcal #156 AlF+2 F- + Al+3 = AlF+2 logk 7.010000 delta_h 0.000000 kcal #157 AlF2+ 2 F- + Al+3 = AlF2+ logk 12.750000 delta_h 20.000000 kcal #158 AlF3 3 F- + Al+3 = AlF3 logk 17.020000 delta_h 2.500000 kcal #159 AlF4- 4 F- + Al+3 = AlF4- logk 19.719999 delta_h 0.000000 kcal # AlF5-2 5 F- + Al+3 = AlF5-2 logk 19.719999 delta_h 0.000000 kcal # AlOg Al+3 + Og-3 = AlOg logk 8.39 delta_h 0.000000 kcal # AlHOg+ Al+3 + H+ + Og-3 = AlHOg+ logk 13.09 delta_h 0.000000 kcal # HOg-2 H+ + Og-3 = HOg-2 logk 6.83 delta_h 0.000000 kcal # H2Og- H+ + HOg-2 = H2Og- logk 5.90 delta_h 0.000000 kcal # H3Og H+ + H2Og- = H3Og logk 1.76 delta_h 0.000000 kcal # H3Og # H3Og = H+ + H2Og- # logk -1.76 # delta_h 0.000000 kcal # # H2Og- # H2Og- = H+ + HOg-2 # logk -5.90 # delta_h 0.000000 kcal # # HOg-2 # HOg-2 = H+ + Og-3 # logk -6.83 # delta_h 0.000000 kcal #300 Im- Im + e- = Im- logk 20.000000 delta_h 0.000000 kcal #301 Ip+ Ip = Ip+ + e- logk 20.000000 delta_h 0.000000 kcal # IpOH Ip+ + H2O = IpOH + H+ log_k -18.00 delta_h 0.000000 kcal # ImH Im- + H2O = ImH + OH- log_k -28.00 delta_h 0.000000 kcal # PHASES # alunite KAl3(SO4)2(OH)6 + 6 H+ = 3 Al+3 + K+ + 2 SO4-2 + 6 H2O logk -1.63 delta_h 0.000000 kcal #jurbanite #Al(SO4)(OH) + H+ = Al+3 + SO4-2 + H2O # logk -3.52 # delta_h 0.000000 kcal # #basaluminite #Al4(OH)10SO4 + 10 H+ = 4 Al+3 + SO4-2 + 10 H2O # logk 24.3 # delta_h 0.000000 kcal # #gibbsite #Al(OH)3 + 3 H+ = Al+3 + 3 H2O # logk 9.35 # delta_h 0.000000 kcal # END
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