Dataset of surface reactions for gwb programs
Dataset format: sep22
Surface type: Gibbsite
Model type: two-layer
Surface potential: variable    (specify a value in mV to set a constant potential model)
Surface capacitance: variable  (specify a value in F/m2 to set a constant capacitance model)
Thermo dataset: thermo_minteq.tdat
* 
* 
* Reaction dataset for sorption to Gibbsite, according to the two-layer model.
* 
* Based on data of Karamalidis and Dzombak (2010), entered by Brian Farrell, May 2021.
* 
* Dataset "Gibbsite_minteq.sdat"
* 
* This dataset contains the K&D compilation, formatted for use with
*  "thermo_minteq.tdat", and expanded to include surface complexation reactions
*  for which binding constants have only been estimated (see K&D, 2010,
*  Chapter 8).
* 
* Reference: Karamalidis, A.K. and D.A. Dzombak, 2010, Surface Complexation
*  Modeling: Gibbsite.  Wiley, New York, 294 p.
* 
* Unless otherwise stated, the reported uncertainty in log K values (see comments to 
*  individual reactions) correspond to 95% confidence limits.

-end-

   1 basis species

>AlOH
     charge=    0       mole wt.=    43.9888 g
     3 elements in species
        1.000 Al              1.000 H               1.000 O       

-end-

   1 sorbing minerals

Gibbsite (C)
     surface area= 32.0000 m2/g
     1 sorption sites
     >AlOH         site density=     8.0000 sites/nm2
* 5. Surface Properties of Gibbsite

-end-

   66 surface species

>AlOH2+
     charge=    1       mole wt.=    44.9967 g
     2 species in reaction
        1.000 >AlOH           1.000 H+      
     log K    a=  -7.1700    b=  0.0   

* Table 5.7
* >AlOH2+ = >AlOH + H+ 
* pKa1 int = 7.17+-0.19, log Ka1 = -7.17
* 
* PPZC = .5 (pKa1 int + pKa2 int) = 9.17

>AlO-
     charge=   -1       mole wt.=    42.9809 g
     2 species in reaction
        1.000 >AlOH          -1.000 H+      
     log K    a=  11.1800    b=  0.0   

* Table 5.7
* >AlOH = >AlO- + H+  
* pKa2 int = 11.18+-0.22, log Ka2 = -11.18
* Reaction reversed and log K value negated
* 
* PPZC = .5 (pKa1 int + pKa2 int) = 9.17

>AlOCu+
     charge=    1       mole wt.=   106.5269 g
     3 species in reaction
        1.000 >AlOH           1.000 Cu++           -1.000 H+      
     log K    a=  -.2500    b=  0.0   

* Table 6.8
* log K1 int = 0.25+-0.08, value negated

>AlOPb+
     charge=    1       mole wt.=   250.1708 g
     3 species in reaction
        1.000 >AlOH           1.000 Pb++           -1.000 H+      
     log K    a=  -.3700    b=  0.0   

* Table 6.12
* log K1 int = 0.37+-0.03, value negated

>AlOCo+
     charge=    1       mole wt.=   101.9141 g
     3 species in reaction
        1.000 >AlOH           1.000 Co++           -1.000 H+      
     log K    a=  2.5200    b=  0.0   

* Table 6.17
* log K1 int = -2.52+-0.05, value negated

>AlOCd+
     charge=    1       mole wt.=   155.3803 g
     3 species in reaction
        1.000 >AlOH           1.000 Cd++           -1.000 H+      
     log K    a=  2.7300    b=  0.0   

* Table 6.22
* log K1 int = -2.73+-0.08, value negated

>AlOMn+
     charge=    1       mole wt.=    97.9189 g
     3 species in reaction
        1.000 >AlOH           1.000 Mn++           -1.000 H+      
     log K    a=  5.4900    b=  0.0   

* Table 6.26
* log K1 int = -5.49+-?, value negated

>AlOFe+
     charge=    1       mole wt.=    98.8279 g
     3 species in reaction
        1.000 >AlOH           1.000 Fe++           -1.000 H+      
     log K    a=  3.7700    b=  0.0   

* Table 6.30
* log K1 int = -3.77+-?, value negated

>AlOCa+
     charge=    1       mole wt.=    83.0609 g
     3 species in reaction
        1.000 >AlOH           1.000 Ca++           -1.000 H+      
     log K    a=  10.4900    b=  0.0   

* Table 6.35
* log K1 int = -10.49+-?, value negated

>AlOZn+
     charge=    1       mole wt.=   108.3508 g
     3 species in reaction
        1.000 >AlOH           1.000 Zn++           -1.000 H+      
     log K    a=  .9600    b=  0.0   

* Table 6.40
* log K1 int = -0.96+-0.2, value negated

>AlOHg+
     charge=    1       mole wt.=   243.5709 g
     4 species in reaction
        1.000 >AlOH           1.000 Hg(OH)2         1.000 H+      
       -2.000 H2O     
     log K    a=  -9.3400    b=  0.0   

* Table 6.45
* log K1 int = 9.34+-0.14, value negated
* 
* Note, reaction in Table 6.43 is not properly balanced. 
*  An extra H2O was added here.

>AlOH-HgOHCl
     charge=    0       mole wt.=   297.0391 g
     5 species in reaction
        1.000 >AlOH           1.000 Hg(OH)2         1.000 H+      
        1.000 Cl-            -1.000 H2O     
     log K    a=  -14.4000    b=  0.0   

* Table 6.45
* log K2 int = 14.40+-2.46, value negated

>AlOUO2+
     charge=    1       mole wt.=   313.0087 g
     3 species in reaction
        1.000 >AlOH           1.000 UO2++          -1.000 H+      
     log K    a=  -1.2200    b=  0.0   

* Table 6.50
* log K1 int = 1.22+-0.17, value negated

>AlOUO2(OH)3--
     charge=   -2       mole wt.=   364.0306 g
     4 species in reaction
        1.000 >AlOH           1.000 UO2++           3.000 H2O     
       -4.000 H+      
     log K    a=  22.0000    b=  0.0   

* Table 6.50
* log K3 int = -22.0+-0.01, value negated

>AlO(UO2)3(OH)5
     charge=    0       mole wt.=   938.1008 g
     4 species in reaction
        1.000 >AlOH           3.000 UO2++           5.000 H2O     
       -6.000 H+      
     log K    a=  15.6200    b=  0.0   

* Table 6.50
* log K4 int = -15.62+-1.40, value negated

>AlOTh+++
     charge=    3       mole wt.=   275.0209 g
     3 species in reaction
        1.000 >AlOH           1.000 Th++++         -1.000 H+      
     log K    a=  -10.8300    b=  0.0   

* Table 6.55
* log K1 int = 10.83+-0.24, value negated

>AlOTh(OH)++
     charge=    2       mole wt.=   292.0282 g
     4 species in reaction
        1.000 >AlOH           1.000 Th++++          1.000 H2O     
       -2.000 H+      
     log K    a=  -3.4000    b=  0.0   

* Table 6.55
* log K2 int = 3.40+-0.18, value negated

>AlH2PO4
     charge=    0       mole wt.=   123.9687 g
     4 species in reaction
        1.000 >AlOH           1.000 PO4---          3.000 H+      
       -1.000 H2O     
     log K    a=  -26.3100    b=  0.0   

* Table 7.8
* log K1 int = 26.89+-0.14, value negated

>AlHPO4-
     charge=   -1       mole wt.=   122.9608 g
     4 species in reaction
        1.000 >AlOH           1.000 PO4---          2.000 H+      
       -1.000 H2O     
     log K    a=  -19.4800    b=  0.0   

* Table 7.8
* log K2 int = 19.37+-?, value negated

>AlPO4--
     charge=   -2       mole wt.=   121.9529 g
     4 species in reaction
        1.000 >AlOH           1.000 PO4---          1.000 H+      
       -1.000 H2O     
     log K    a=  -13.5700    b=  0.0   

* Table 7.8
* log K3 int = 13.57+-0.94, value negated

>AlH2AsO4
     charge=    0       mole wt.=   167.9165 g
     4 species in reaction
        1.000 >AlOH           1.000 AsO4---         3.000 H+      
       -1.000 H2O     
     log K    a=  -26.2600    b=  0.0   

* Table 7.13
* log K1 int = 26.26+-?, value negated

>AlHAsO4-
     charge=   -1       mole wt.=   166.9086 g
     4 species in reaction
        1.000 >AlOH           1.000 AsO4---         2.000 H+      
       -1.000 H2O     
     log K    a=  -21.7900    b=  0.0   

* Table 7.13
* log K2 int = 21.79+-0.54, value negated

>AlOHAsO4---
     charge=   -3       mole wt.=   182.9080 g
     2 species in reaction
        1.000 >AlOH           1.000 AsO4--- 
     log K    a=  -6.3900    b=  0.0   

* Table 7.13
* log K4 int = 6.39+-0.39, value negated

>AlH2AsO3
     charge=    0       mole wt.=   151.9171 g
     3 species in reaction
        1.000 >AlOH           1.000 H3AsO3         -1.000 H2O     
     log K    a=  -1.7800    b=  0.0   

* Table 7.18
* log K1 int = 1.78+-0.05, value negated

>AlHMoO4
     charge=    0       mole wt.=   187.9270 g
     4 species in reaction
        1.000 >AlOH           1.000 MoO4--          2.000 H+      
       -1.000 H2O     
     log K    a=  -14.7700    b=  0.0   

* Table 7.23
* log K1 int = 14.77+-3.83, value negated

>AlMoO4-
     charge=   -1       mole wt.=   186.9191 g
     4 species in reaction
        1.000 >AlOH           1.000 MoO4--          1.000 H+      
       -1.000 H2O     
     log K    a=  -3.7200    b=  0.0   

* Table 7.23
* log K2 int = 3.72+-0.9, value negated

>AlOHMoO4--
     charge=   -2       mole wt.=   203.9264 g
     2 species in reaction
        1.000 >AlOH           1.000 MoO4--  
     log K    a=  -1.8700    b=  0.0   

* Table 7.23
* log K3 int = 1.87+-0.72, value negated

>AlOHSeO4--
     charge=   -2       mole wt.=   186.9464 g
     2 species in reaction
        1.000 >AlOH           1.000 SeO4--  
     log K    a=  -4.5300    b=  0.0   

* Table 7.28
* log K3 int = 4.53+-?, value negated

>AlHCrO4
     charge=    0       mole wt.=   143.9830 g
     4 species in reaction
        1.000 >AlOH           1.000 CrO4--          2.000 H+      
       -1.000 H2O     
     log K    a=  -13.4000    b=  0.0   

* Table 7.33
* log K1 int = 13.40+-?, value negated

>AlCrO4-
     charge=   -1       mole wt.=   142.9751 g
     4 species in reaction
        1.000 >AlOH           1.000 CrO4--          1.000 H+      
       -1.000 H2O     
     log K    a=  -9.5000    b=  0.0   

* Table 7.33
* log K2 int = 9.50+-?, value negated

>AlH2BO3
     charge=    0       mole wt.=    87.8055 g
     3 species in reaction
        1.000 >AlOH           1.000 H3BO3          -1.000 H2O     
     log K    a=  -1.5700    b=  0.0   

* Table 7.36
* log K1 int = 1.57+-?, value negated

>AlH3BO4-
     charge=   -1       mole wt.=   104.8128 g
     3 species in reaction
        1.000 >AlOH           1.000 H3BO3          -1.000 H+      
     log K    a=  7.6300    b=  0.0   

* Table 7.38
* log K2 int = -7.63+-?, value negated

>AlSO4-
     charge=   -1       mole wt.=   123.0431 g
     4 species in reaction
       -1.000 H2O             1.000 >AlOH           1.000 SO4--   
        1.000 H+      
     log K    a=  .4500    b=  0.0   

* Table 7.43
* log K2 int = -0.45+-?, value negated

>AlOHSO4--
     charge=   -2       mole wt.=   140.0504 g
     2 species in reaction
        1.000 >AlOH           1.000 SO4--   
     log K    a=  -1.1900    b=  0.0   

* Table 7.43
* log K3 int = 1.19+-0.73, value negated

>AlF
     charge=    0       mole wt.=    45.9799 g
     4 species in reaction
        1.000 >AlOH           1.000 F-              1.000 H+      
       -1.000 H2O     
     log K    a=  -8.7800    b=  0.0   

* Table 7.48
* log K1 int = 8.78+-?, value negated

>AlOHF-
     charge=   -1       mole wt.=    62.9872 g
     2 species in reaction
        1.000 >AlOH           1.000 F-      
     log K    a=  -2.8800    b=  0.0   

* Table 7.48
* log K2 int = 2.88+-?, value negated

>AlF2-
     charge=   -1       mole wt.=    64.9783 g
     4 species in reaction
        1.000 >AlOH           2.000 F-              1.000 H+      
       -1.000 H2O     
     log K    a=  -11.9400    b=  0.0   

* Table 7.48
* log K3 int = 11.94+-?, value negated

>AlOH4SiO4-
     charge=   -1       mole wt.=   139.0956 g
     3 species in reaction
        1.000 >AlOH          -1.000 H+              1.000 H4SiO4  
     log K    a=  4.1600    b=  0.0   

* Table 7.53
* log K2 int = -4.16+-?, value negated

>AlOBa+
     charge=    1       mole wt.=   180.3209 g
     3 species in reaction
        1.000 >AlOH           1.000 Ba++           -1.000 H+      
     log K    a=  8.5000    b=  0.0   

* Table 8.2
* log K1 int = -8.5, value negated
* Estimated using LFER in Fig. 8.1

>AlOSr+
     charge=    1       mole wt.=   130.6009 g
     3 species in reaction
        1.000 >AlOH           1.000 Sr++           -1.000 H+      
     log K    a=  8.2600    b=  0.0   

* Table 8.2
* log K1 int = -8.26, value negated
* Estimated using LFER in Fig. 8.1

>AlOMg+
     charge=    1       mole wt.=    67.2929 g
     3 species in reaction
        1.000 >AlOH           1.000 Mg++           -1.000 H+      
     log K    a=  5.9300    b=  0.0   

* Table 8.2
* log K1 int = -5.93, value negated
* Estimated using LFER in Fig. 8.1

>AlOAg
     charge=    0       mole wt.=   150.8489 g
     3 species in reaction
        1.000 >AlOH           1.000 Ag+            -1.000 H+      
     log K    a=  6.7000    b=  0.0   

* Table 8.2
* log K1 int = -6.70, value negated
* Estimated using LFER in Fig. 8.1

>AlONi+
     charge=    1       mole wt.=   101.6909 g
     3 species in reaction
        1.000 >AlOH           1.000 Ni++           -1.000 H+      
     log K    a=  3.9200    b=  0.0   

* Table 8.2
* log K1 int = -3.92, value negated
* Estimated using LFER in Fig. 8.1

>AlOPuO2+
     charge=    1       mole wt.=   318.9797 g
     3 species in reaction
        1.000 >AlOH           1.000 PuO2++         -1.000 H+      
     log K    a=  -2.3100    b=  0.0   

* Table 8.2
* log K1 int = 2.31, value negated
* Estimated using LFER in Fig. 8.1

>AlOSn+
     charge=    1       mole wt.=   161.6709 g
     3 species in reaction
        1.000 >AlOH           1.000 Sn++           -1.000 H+      
     log K    a=  -4.6900    b=  0.0   

* Table 8.2
* log K1 int = 4.69, value negated
* Estimated using LFER in Fig. 8.1

>AlOPd+
     charge=    1       mole wt.=   149.4009 g
     3 species in reaction
        1.000 >AlOH           1.000 Pd++           -1.000 H+      
     log K    a=  -5.5000    b=  0.0   

* Table 8.2
* log K1 int = 5.50, value negated
* Estimated using LFER in Fig. 8.1

>AlHCO3
     charge=    0       mole wt.=    87.9986 g
     4 species in reaction
       -1.000 H2O             1.000 >AlOH           1.000 CO3--   
        2.000 H+      
     log K    a=  -21.4800    b=  0.0   

* Table 8.7
* log K1 int = 21.48, value negated
* Estimated using LFER in Fig. 8.3

>AlCO3-
     charge=   -1       mole wt.=    86.9907 g
     4 species in reaction
       -1.000 H2O             1.000 >AlOH           1.000 CO3--   
        1.000 H+      
     log K    a=  -15.9300    b=  0.0   

* Table 8.7
* log K2 int = 15.93, value negated
* Estimated using LFER in Fig. 8.4

>AlHSO3
     charge=    0       mole wt.=   108.0516 g
     4 species in reaction
       -1.000 H2O             1.000 >AlOH           1.000 SO3--   
        2.000 H+      
     log K    a=  -20.0700    b=  0.0   

* Table 8.7
* log K1 int = 20.07 value negated
* Estimated using LFER in Fig. 8.3

>AlSO3-
     charge=   -1       mole wt.=   107.0437 g
     4 species in reaction
       -1.000 H2O             1.000 >AlOH           1.000 SO3--   
        1.000 H+      
     log K    a=  -13.5000    b=  0.0   

* Table 8.7
* log K2 int = 13.50, value negated
* Estimated using LFER in Fig. 8.4

>AlHSeO3
     charge=    0       mole wt.=   154.9476 g
     4 species in reaction
       -1.000 H2O             1.000 >AlOH           1.000 SeO3--  
        2.000 H+      
     log K    a=  -19.4400    b=  0.0   

* Table 8.7
* log K1 int = 19.44, value negated
* Estimated using LFER in Fig. 8.3

>AlSeO3-
     charge=   -1       mole wt.=   153.9397 g
     4 species in reaction
       -1.000 H2O             1.000 >AlOH           1.000 SeO3--  
        1.000 H+      
     log K    a=  -12.4000    b=  0.0   

* Table 8.7
* log K2 int = 12.40, value negated
* Estimated using LFER in Fig. 8.4

>AlHS2O3
     charge=    0       mole wt.=   140.1156 g
     4 species in reaction
       -1.000 H2O             1.000 >AlOH           1.000 S2O3--  
        2.000 H+      
     log K    a=  -11.9400    b=  0.0   

* Table 8.7
* log K1 int = 11.94, value negated
* Estimated using LFER in Fig. 8.3

>AlS2O3-
     charge=   -1       mole wt.=   139.1077 g
     4 species in reaction
       -1.000 H2O             1.000 >AlOH           1.000 S2O3--  
        1.000 H+      
     log K    a=  .5500    b=  0.0   

* Table 8.7
* log K2 int = -0.55, value negated
* Estimated using LFER in Fig. 8.4

>AlHWO4
     charge=    0       mole wt.=   275.8370 g
     4 species in reaction
       -1.000 H2O             1.000 >AlOH           1.000 WO4--   
        2.000 H+      
     log K    a=  -14.1500    b=  0.0   

* Table 8.7
* log K1 int = 14.15, value negated
* Estimated using LFER in Fig. 8.3

>AlWO4-
     charge=   -1       mole wt.=   274.8291 g
     4 species in reaction
       -1.000 H2O             1.000 >AlOH           1.000 WO4--   
        1.000 H+      
     log K    a=  -3.2600    b=  0.0   

* Table 8.7
* log K2 int = 3.26, value negated
* Estimated using LFER in Fig. 8.4

>AlH2VO4
     charge=    0       mole wt.=   143.9364 g
     4 species in reaction
       -1.000 H2O             1.000 >AlOH           1.000 VO4---  
        3.000 H+      
     log K    a=  -28.5200    b=  0.0   

* Table 8.7
* log K1 int = 28.52, value negated
* Estimated using LFER in Fig. 8.3

>AlHVO4-
     charge=   -1       mole wt.=   142.9285 g
     4 species in reaction
       -1.000 H2O             1.000 >AlOH           1.000 VO4---  
        2.000 H+      
     log K    a=  -23.4100    b=  0.0   

* Table 8.7
* log K2 int = 23.41, value negated
* Estimated using LFER in Fig. 8.4

>AlOH2SbO(OH)4
     charge=    0       mole wt.=   250.7753 g
     4 species in reaction
        1.000 >AlOH           1.000 Sb(OH)6-        1.000 H+      
       -1.000 H2O     
     log K    a=  -13.1600    b=  0.0   

* Table 8.7
* log K1 int = 13.16, value negated
* Estimated using LFER in Fig. 8.3
* 
* Note, thermo_minteq.tdat does not contain species SbO(OH)4-,  
* so reaction written assuming Sb(OH)6- is equivalent, using
* log K = 0 for reaction Sb(OH)4- + H2O = Sb(OH)6-.
* 
* >AlOH2SbO(OH)4 = >AlOH + SbO(OH)4- + H+
*  log K = -13.16
* 
* Sb(OH)4- + H2O = Sb(OH)6-
*  log K = 0
* 
* >AlOH2SbO(OH)4 + H2O = >AlOH + Sb(OH)6- + H+
*  log K = -13.16

>AlOHSbO(OH)4-
     charge=   -1       mole wt.=   249.7674 g
     3 species in reaction
        1.000 >AlOH           1.000 Sb(OH)6-       -1.000 H2O     
     log K    a=  -1.5600    b=  0.0   

* Table 8.7
* log K2 int = 1.56, value negated
* Estimated using LFER in Fig. 8.4
* 
* Note, thermo_minteq.tdat does not contain species SbO(OH)4-,  
* so reaction written assuming Sb(OH)6- is equivalent, using
* log K = 0 for reaction Sb(OH)4- + H2O = Sb(OH)6-.
* 
* >AlOHSbO(OH)4- = >AlOH + SbO(OH)4- 
*  log K = -1.56
* 
* Sb(OH)4- + H2O = Sb(OH)6-
*  log K = 0
* 
* >AlOHSbO(OH)4- + H2O = >AlOH + Sb(OH)6- 
*  log K = -1.56

>AlOH2CNO
     charge=    0       mole wt.=    87.0138 g
     3 species in reaction
        1.000 >AlOH           1.000 OCN-            1.000 H+      
     log K    a=  -13.9900    b=  0.0   

* Table 8.7
* log K1 int = 13.99, value negated
* Estimated using LFER in Fig. 8.3

>AlOHCNO-
     charge=   -1       mole wt.=    86.0059 g
     2 species in reaction
        1.000 >AlOH           1.000 OCN-    
     log K    a=  -3.0000    b=  0.0   

* Table 8.7
* log K2 int = 3.00, value negated
* Estimated using LFER in Fig. 8.4

>AlOH2CN
     charge=    0       mole wt.=    71.0144 g
     3 species in reaction
        1.000 >AlOH           1.000 CN-             1.000 H+      
     log K    a=  -20.2600    b=  0.0   

* Table 8.7
* log K1 int = 20.26, value negated
* Estimated using LFER in Fig. 8.3

>AlOHCN-
     charge=   -1       mole wt.=    70.0065 g
     2 species in reaction
        1.000 >AlOH           1.000 CN-     
     log K    a=  -13.8200    b=  0.0   

* Table 8.7
* log K2 int = 13.82, value negated
* Estimated using LFER in Fig. 8.4

>AlOH2SCN
     charge=    0       mole wt.=   103.0784 g
     3 species in reaction
        1.000 >AlOH           1.000 SCN-            1.000 H+      
     log K    a=  -8.9900    b=  0.0   

* Table 8.7
* log K1 int = 8.99, value negated
* Estimated using LFER in Fig. 8.3

>AlOHSCN-
     charge=   -1       mole wt.=   102.0705 g
     2 species in reaction
        1.000 >AlOH           1.000 SCN-    
     log K    a=  5.6500    b=  0.0   

* Table 8.7
* log K2 int = -5.65, value negated
* Estimated using LFER in Fig. 8.4

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