Dataset of surface reactions for gwb programs
Dataset format: sep22
Surface type: Goethite
Model type: cd-music  hiemstra-vanriemsdijk
Surface potential: n/a
Surface capacitance: 1.00  4.10  (Specify values of C1 and C2 in F/m2)
Thermo dataset: thermo.tdat
* 
* Example of a CD-MUSIC reaction dataset: PO4--- sorption onto goethite.
* 
* Based on data of Tadanier and Eick (2002).
* 
* Reference: Tadanier, C.J. and Eick, M.J., 2002. Formulating the charge-distribution multisite
* surface complexation model using FITEQL. Soil Science Society of America Journal, 66(5), pp.1505-1517.
* 
* This dataset includes CD-MUSIC model parameters for the goethite-NaClO4-P system. 
*  Reactions in GWB datasets are written in terms of destruction reactions. The values of
* logKs, deltaz0, deltaz1, and deltaz2 are negated from their corresponding literature values.
* 
* GWB releases 14.0 and later support bidentate and polydentate reactions according to
*  the stoichiometric, Davis-Leckie, Hiemstra-Van Riemsdijk, and Appelo-Postma conventions.
*  Refer to section "Polydentate sorption" in the GWB Essentials Guide.
* 
* GWB releases 14.0 and later accept site density values in units of either "mol/mol mineral"
*  or "sites/nm2".

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   2 basis species

>FeOH-0.5
     charge=  -.5       mole wt.=    72.8543 g
     3 elements in species
        1.000 Fe              1.000 H               1.000 O       

>Fe3O-0.5
     charge=  -.5       mole wt.=   183.5404 g
     2 elements in species
        3.000 Fe              1.000 O       

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   1 sorbing minerals

Goethite
     surface area= 66.5000 m2/g
     2 sorption sites
     >Fe3O-0.5     site density=     2.7000 sites/nm2
     >FeOH-0.5     site density=     3.4500 sites/nm2

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   11 surface species

>FeOH2+0.5
     charge=    .5      mole wt.=    73.8622 g
     deltaz0=   -1      deltaz1=    0      deltaz2=    0
     2 species in reaction
        1.000 >FeOH-0.5        1.000 H+      
     log K    a=  -9.2000    b=  0.0   


>Fe3OH+0.5
     charge=    .5      mole wt.=   184.5483 g
     deltaz0=   -1      deltaz1=    0      deltaz2=    0
     2 species in reaction
        1.000 >Fe3O-0.5        1.000 H+      
     log K    a=  -9.2000    b=  0.0   


>FeOHNa+0.5
     charge=    .5      mole wt.=    95.8441 g
     deltaz0=    0      deltaz1=    0      deltaz2=   -1
     2 species in reaction
        1.000 >FeOH-0.5        1.000 Na+     
     log K    a=  1.0000    b=  0.0   


>FeOH2ClO4-0.5
     charge=   -.5      mole wt.=   173.3128 g
     deltaz0=   -1      deltaz1=    0      deltaz2=    1
     3 species in reaction
        1.000 >FeOH-0.5        1.000 H+              1.000 ClO4-   
     log K    a=  -7.5000    b=  0.0   


>Fe3ONa+0.5
     charge=    .5      mole wt.=   206.5302 g
     deltaz0=    0      deltaz1=    0      deltaz2=   -1
     2 species in reaction
        1.000 >Fe3O-0.5        1.000 Na+     
     log K    a=  1.0000    b=  0.0   


>Fe3OHClO4-0.5
     charge=   -.5      mole wt.=   283.9989 g
     deltaz0=   -1      deltaz1=    0      deltaz2=    1
     3 species in reaction
        1.000 >Fe3O-0.5        1.000 H+              1.000 ClO4-   
     log K    a=  -7.5000    b=  0.0   


>FeOPO3-2.5
     charge=  -2.5      mole wt.=   150.8184 g
     deltaz0= -.25      deltaz1= 2.25      deltaz2=    0
     4 species in reaction
        1.000 >FeOH-0.5        1.000 H+              1.000 PO4---  
       -1.000 H2O     
     log K    a=  -19.9400    b=  0.0   


>FeOPO2OH-1.5
     charge=  -1.5      mole wt.=   151.8263 g
     deltaz0= -.25      deltaz1= 1.25      deltaz2=    0
     4 species in reaction
        1.000 >FeOH-0.5        2.000 H+              1.000 PO4---  
       -1.000 H2O     
     log K    a=  -27.2200    b=  0.0   


>FeOPO(OH)2-0.5
     charge=   -.5      mole wt.=   152.8342 g
     deltaz0= -.25      deltaz1=  .25      deltaz2=    0
     4 species in reaction
        1.000 >FeOH-0.5        3.000 H+              1.000 PO4---  
       -1.000 H2O     
     log K    a=  -30.0000    b=  0.0   


>Fe2O2PO2-2
     charge=    -2      mole wt.=   206.6654 g
     deltaz0=  -.5      deltaz1=  1.5      deltaz2=    0
     4 species in reaction
        2.000 >FeOH-0.5        2.000 H+              1.000 PO4---  
       -2.000 H2O     
     log K    a=  -29.7100    b=  0.0   


>Fe2O2PO(OH)-
     charge=    -1      mole wt.=   207.6733 g
     deltaz0=  -.5      deltaz1=   .5      deltaz2=    0
     4 species in reaction
        2.000 >FeOH-0.5        3.000 H+              1.000 PO4---  
       -2.000 H2O     
     log K    a=  -33.4600    b=  0.0   


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