Database Mayer et al 2015
SOLUTION_MASTER_SPECIES
Alkalinity CO3-2 1.0 50.05 50.05
C CO3-2 2.0 61.0173 12.0111
E e- 0.0 0.0 0.0
H H+ -1. 1.008 1.008
H(0) H2 0.0 1.008
H(1) H+ -1. 1.008
O H2O 0.0 16.00 16.00
O(-2) H2O 0.0 18.016
O(0) O2 0.0 16.00
Al Al+3 0 Al 26.9815
Ca Ca+2 0 Ca 40.08
Cl Cl- 0 Cl 35.453
Fe Fe+2 0 Fe 55.847
Fe(2) Fe+2 0 Fe
Fe(3) Fe+3 0 Fe
K K+ 0 K 39.102
S SO4-2 0 SO4 96.0616
S(6) SO4-2 0 SO4 32
S(-2) HS- 0 S
Si H4SiO4 0 H4SiO4 96.1155
SOLUTION_SPECIES
H+ = H+
log_k 0.0
-gamma 9.0 0.0
e- = e-
log_k 0.0
H2O = H2O
log_k 0.0
CO3-2 = CO3-2
log_k 0.0
-gamma 5.4 0.0
2 H+ + 2 e- = H2
log_k -3.15
delta_h -1.759 kcal
2H2O = O2 + 4H+ + 4e-
log_k -85.807 # recalculated based on MIN3P database -86.08
delta_h 134.79 kcal
-gamma 3 0
Al+3 = Al+3
log_k 0
-gamma 9 0
Ca+2 = Ca+2
log_k 0
-gamma 6 0.17
Cl- = Cl-
log_k 0
-gamma 3 0.01
Fe+2 = Fe+2
log_k 0
-gamma 6 0
Fe+2 + H+ + 0.25O2 = Fe+3 + 0.5H2O
log_k 8.4725
-gamma 9 0
H2O = OH- + H+
log_k -13.998
-gamma 3.5 0
K+ = K+
log_k 0
-gamma 3 0.01
SO4-2 = SO4-2
log_k 0
-gamma 4 -0.04
SO4-2 + H+ = HS- + 2O2
log_k -138.376
-gamma 3.5 0
H4SiO4 = H4SiO4
log_k 0
-gamma 0 0
CO3-2 + Ca+2 + H+ = CaHCO3+
log_k 11.44
-gamma 6 0
Ca+2 + CO3-2 = CaCO3
log_k 3.22
-gamma 0 0
Ca+2 + SO4-2 = CaSO4
log_k 2.309
-gamma 0 0
K+ + SO4-2 = KSO4-
log_k 0.85
-gamma 5.4 0
Al+3 + H2O = AlOH+2 + H+
log_k -4.99
-gamma 5.4 0
Al+3 + 2 H2O = Al(OH)2+ + 2H+
log_k -10.1
-gamma 5.4 0
Al+3 + 4 H2O = Al(OH)4- + 4H+
log_k -22.7
-gamma 4.5 0
Al+3 + SO4-2 = AlSO4+
log_k 3.5
-gamma 4.5 0
Al+3 + 2 SO4-2 = Al(SO4)2-
log_k 5
-gamma 4.5 0
Al+3 + 3 H2O = Al(OH)3 + 3H+
log_k -16.9
-gamma 0 0
Fe+2 + H2O = Fe(OH)+ + H+
log_k -9.5
-gamma 5 0
Fe+2 + SO4-2 = FeSO4
log_k 2.25
-gamma 0 0
Fe+3 + H2O = FeOH+2 + H+
log_k -2.19
-gamma 5 0
Fe+3 + SO4-2 = FeSO4+
log_k 4.04
-gamma 5 0
Fe+3 + 2H2O = Fe(OH)2+ + 2H+
log_k -5.67
-gamma 5.4 0
Fe+3 + 3H2O = Fe(OH)3 + 3H+
log_k -12.56
-gamma 0 0
CO3-2 + H+ = HCO3-
log_k 10.33
-gamma 5.4 0
CO3-2 + 2H+ = H2CO3
log_k 16.681
-gamma 0 0
SO4-2 + H+ = HSO4-
log_k 1.987
-gamma 4.5 0
H4SiO4 = H3SiO4- + H+
log_k -9.83
-gamma 4 0
PHASES
calcite
CaCO3 = Ca+2 + CO3-2
log_k -8.475
-Vm 36.93339
pyrite
FeS2 + 3.5 O2 + H2O = Fe+2 + 2SO4-2 + 2H+
log_k 215.3
-Vm 23.9
CO2(g)
CO2 + H2O = CO3-2 + 2H+
log_k -18.16
O2(g)
O2 = O2
log_k -2.8980