U-Hfo.dat

# 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, 129148.

  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, 129148.


         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