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TITLE Seawater
SOLUTION_MASTER_SPECIES
U U+4 0.0 238.0290 238.0290
U(4) U+4 0.0 238.0290
U(5) UO2+ 0.0 238.0290
U(6) UO2+2 0.0 238.0290
SOLUTION_SPECIES
#primary master species for U
#is also secondary master species for U(4)
U+4 = U+4
log_k 0.0
U+4 + 4 H2O = U(OH)4 + 4 H+
log_k -8.538
delta_h 24.760 kcal
U+4 + 5 H2O = U(OH)5- + 5 H+
log_k -13.147
delta_h 27.580 kcal
#secondary master species for U(5)
U+4 + 2 H2O = UO2+ + 4 H+ + e-
log_k -6.432
delta_h 31.130 kcal
#secondary master species for U(6)
U+4 + 2 H2O = UO2+2 + 4 H+ + 2 e-
log_k -9.217
delta_h 34.430 kcal
UO2+2 + H2O = UO2OH+ + H+
log_k -5.782
delta_h 11.015 kcal
2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+
log_k -5.626
delta_h -36.04 kcal
3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+
log_k -15.641
delta_h -44.27 kcal
UO2+2 + CO3-2 = UO2CO3
log_k 10.064
delta_h 0.84 kcal
UO2+2 + 2CO3-2 = UO2(CO3)2-2
log_k 16.977
delta_h 3.48 kcal
UO2+2 + 3CO3-2 = UO2(CO3)3-4
log_k 21.397
delta_h -8.78 kcal
PHASES
Uraninite
UO2 + 4 H+ = U+4 + 2 H2O
log_k -3.490
delta_h -18.630 kcal
SOLUTION 1
units ppm
pH 8.22
pe 8.451
temp 25.0
redox N(5)/N(-3)
pH 6.5
S(6) 3.3 as SO4
N(5) 0.58 as NO3
P(5) 0.1
U 0.01
Va 0.01
Cl 0.22
Na 0.38
K 0.36
Ca 0.20
Mg 0.30
Alkalinity 0.68 as HCO3
N(-3) 0.81 as NH4
SAVE solution 1 SELECTED_OUTPUT
- file ex21.txt
-step true
- pH true
- pe true
- reaction true
-temperature true
- alkalinity true
- si CO2(g) CH4(g) N2(g) NH3(g)
- gases CO2(g) N2(g) NH3(g)
- totals Ca Na Cl S(6) N(5) Na K
- molalities Ca+2 Na+ Cl-
END TITLE Soil Processes USE solution 1 EQUILIBRIUM_PHASES 1
Hydroxylapatite 0.0 Fluorite 0.0
SAVE solution 1 SELECTED_OUTPUT
- file ex22.txt
-step true
- pH true
- pe true
- reaction true
-temperature true
- alkalinity true
- si CO2(g) CH4(g) N2(g) NH3(g)
- gases CO2(g) N2(g) NH3(g)
- totals Ca Na Cl S(6) N(5) Na K
- molalities Ca+2 Na+ Cl-
END TITLE Evaporate water from soil REACTION 1
H2O -1.0
50.5 moles in 10 steps
REACTION_Temperature 1
25
USE solution 1 SAVE solution 1 SELECTED_OUTPUT
- file ex23.txt
-step true
- pH true
- pe true
- reaction true
-temperature true
- alkalinity true
- si CO2(g) CH4(g) N2(g) NH3(g)
- gases CO2(g) N2(g) NH3(g)
- totals Ca Na Cl S(6) N(5) Na K
- molalities Ca+2 Na+ Cl-
END TITLE Vary temperature REACTION_TEMPERATURE 2
10.0 25.0 in 160 steps
USE solution 1 SAVE solution 1 SELECTED_OUTPUT
- file ex24.txt
-step true
- pH true
- pe true
- reaction true
-temperature true
- alkalinity true
- si CO2(g) CH4(g) N2(g) NH3(g)
- gases CO2(g) N2(g) NH3(g)
- totals Ca Na Cl S(6) N(5) Na K
- molalities Ca+2 Na+ Cl-
END TITLE
SURFACE_SPECIES
Hfo_sOH + H+ = Hfo_sOH2+ log_k 7.18 Hfo_sOH = Hfo_sO- + H+ log_k -8.82 Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ log_k 0.66 Hfo_wOH + H+ = Hfo_wOH2+ log_k 7.18 Hfo_wOH = Hfo_wO- + H+ log_k -8.82 Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ log_k -2.32
USE solution 1
SURFACE 1
Hfo_sOH 5e-6 600. 0.09 Hfo_wOH 2e-4
SELECTED_OUTPUT
- file ex25.txt
-step true
- pH true
- pe true
- reaction true
-temperature true
- alkalinity true
- si CO2(g) CH4(g) N2(g) NH3(g)
- gases CO2(g) N2(g) NH3(g)
- totals Ca Na Cl S(6) N(5) Na K
- molalities Ca+2 Na+ Cl-
END