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# revised U database to link with PSI database
SOLUTION_SPECIES
# from Jian Luo, Frank-Andreas Weber, Olaf A. Cirpka, Wei-Min Wu, Jennifer L. Nyman, Jack Carley, Philip M. Jardine,
# Craig S. Criddle, Peter K. Kitanidis. (2007). Journal Contaminant Hydrology 92, 129–148.
UO2+2 + 2Ca+2 + 3CO3-2 = Ca2UO2(CO3)3
log_k 30.55
UO2+2 + Ca+2 + 3CO3-2 = CaUO2(CO3)3-2
log_k 25.4
SURFACE_SPECIES
# D&M database apart from U
# surface species for which PSI does not define the element have been removed (Ag, As, Cd, Cu, B, Pb, Zn)
SURFACE 1
Hfo_sOH Fe(OH)3(am) equilibrium_phase 0.005 53300
Hfo_wOH Fe(OH)3(am) equilibrium_phase 0.2
SURFACE_MASTER_SPECIES
Hfo_s Hfo_sOH
Hfo_w Hfo_wOH
SURFACE_SPECIES
# All surface data from
# Dzombak and Morel, 1990
#
#
# Acid-base data from table 5.7
#
# strong binding site--Hfo_s,
Hfo_sOH = Hfo_sOH
log_k 0.0
Hfo_sOH + H+ = Hfo_sOH2+
log_k 7.29 # = pKa1,int
Hfo_sOH = Hfo_sO- + H+
log_k -8.93 # = -pKa2,int
# weak binding site--Hfo_w
Hfo_wOH = Hfo_wOH
log_k 0.0
Hfo_wOH + H+ = Hfo_wOH2+
log_k 7.29 # = pKa1,int
Hfo_wOH = Hfo_wO- + H+
log_k -8.93 # = -pKa2,int
###############################################
# CATIONS #
###############################################
#
# Cations from table 10.1 or 10.5
#
# Calcium
Hfo_sOH + Ca+2 = Hfo_sOHCa+2
log_k 4.97
Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+
log_k -5.85
# Strontium
Hfo_sOH + Sr+2 = Hfo_sOHSr+2
log_k 5.01
Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+
log_k -6.58
Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+
log_k -17.60
# Barium
Hfo_sOH + Ba+2 = Hfo_sOHBa+2
log_k 5.46
Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+
log_k -7.2 # table 10.5
#
# Cations from table 10.2
#
# Silver
## Hfo_sOH + Ag+ = Hfo_sOAg + H+
## log_k -1.72
## Hfo_wOH + Ag+ = Hfo_wOAg + H+
## log_k -5.3 # table 10.5
# Nickel
Hfo_sOH + Ni+2 = Hfo_sONi+ + H+
log_k 0.37
Hfo_wOH + Ni+2 = Hfo_wONi+ + H+
log_k -2.5 # table 10.5
# Cadmium
## Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+
## log_k 0.47
## Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+
## log_k -2.91
# Zinc
## Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+
## log_k 0.99
## Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+
## log_k -1.99
# Copper
## Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+
## log_k 2.89
## Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+
## log_k 0.6 # table 10.5
# Lead
## Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+
## log_k 4.65
## Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+
## log_k 0.3 # table 10.5
#
# Derived constants table 10.5
#
# Magnesium
Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+
log_k -4.6
# Manganese
Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+
log_k -0.4 # table 10.5
Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+
log_k -3.5 # table 10.5
# Uranyl
## Hfo_sOH + UO2+2 = Hfo_sOUO2+ + H+
## log_k 5.2 # table 10.5
## Hfo_wOH + UO2+2 = Hfo_wOUO2+ + H+
## log_k 2.8 # table 10.5
# Iron
# Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
# log_k 0.7 # LFER using table 10.5
# Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
# log_k -2.5 # LFER using table 10.5
# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, subm.
Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
log_k -0.95
# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M
Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
log_k -2.98
Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+
log_k -11.55
###############################################
# ANIONS #
###############################################
#
# Anions from table 10.6
#
# Phosphate
Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O
log_k 31.29
Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O
log_k 25.39
Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O
log_k 17.72
# Arsenate
## Hfo_wOH + AsO4-3 + 3H+ = Hfo_wH2AsO4 + H2O
## log_k 29.31
## Hfo_wOH + AsO4-3 + 2H+ = Hfo_wHAsO4- + H2O
## log_k 23.51
## Hfo_wOH + AsO4-3 = Hfo_wOHAsO4-3
## log_k 10.58
#
# Anions from table 10.7
#
# Arsenite
## Hfo_wOH + H3AsO3 = Hfo_wH2AsO3 + H2O
## log_k 5.41
# Borate
## Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O
## log_k 0.62
#
# Anions from table 10.8
#
# Sulfate
Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O
log_k 7.78
Hfo_wOH + SO4-2 = Hfo_wOHSO4-2
log_k 0.79
# Selenate
Hfo_wOH + SeO4-2 + H+ = Hfo_wSeO4- + H2O
log_k 7.73
Hfo_wOH + SeO4-2 = Hfo_wOHSeO4-2
log_k 0.80
# Selenite
Hfo_wOH + SeO3-2 + H+ = Hfo_wSeO3- + H2O
log_k 12.69
Hfo_wOH + SeO3-2 = Hfo_wOHSeO3-2
log_k 5.17
#
# Derived constants table 10.10
#
Hfo_wOH + F- + H+ = Hfo_wF + H2O
log_k 8.7
Hfo_wOH + F- = Hfo_wOHF-
log_k 1.6
#
# Carbonate: Van Geen et al., 1994 reoptimized for HFO
# 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L
#
# Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O
# log_k 12.56
#
# Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O
# log_k 20.62
# Uranium
# fitted by Jian Luo, Frank-Andreas Weber, Olaf A. Cirpka, Wei-Min Wu, Jennifer L. Nyman, Jack Carley, Philip M. Jardine,
# Craig S. Criddle, Peter K. Kitanidis. (2007). Journal Contaminant Hydrology 92, 129–148.
2Hfo_wOH + UO2+2 = (Hfo_wO)2UO2 + 2H+
log_k -4.80
2Hfo_sOH + UO2+2 = (Hfo_sO)2UO2 + 2H+
log_k -2.58
2Hfo_wOH + UO2+2 + CO3-2 = (Hfo_wO)2UO2CO3-2 + 2H+
log_k -3.49
2Hfo_sOH + UO2+2 + CO3-2 = (Hfo_sO)2UO2CO3-2 + 2H+
log_k 3.94
# Carbonate
# from Appelo, C.A.J., van der Weiden, M.J.J., Tournassat, C. and Charlet, L. (2002). Envtl Sci. Technol. 36, 3096-3103.
Hfo_wOH + CO3-2 + H+ = Hfo_wOCO2- + H2O
log_k 12.78
Hfo_wOH + CO3-2 + 2H+ = Hfo_wOCO2H + H2O
log_k 20.37
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