Dataset of surface reactions for gwb programs Dataset format: sep22 Surface type: Goethite Model type: cd-music 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: Cu++ 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-NaNO3-Cu 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". -end- 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 -end- 1 sorbing minerals Goethite surface area= 50.0000 m2/g 2 sorption sites >Fe3O-0.5 site density= 2.7000 sites/nm2 >FeOH-0.5 site density= 3.4500 sites/nm2 -end- 8 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 >FeOH2NO3-0.5 charge= -.5 mole wt.= 135.8671 g deltaz0= -1 deltaz1= 0 deltaz2= 1 3 species in reaction 1.000 >FeOH-0.5 1.000 H+ 1.000 NO3- log K a= -8.2000 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 >Fe3OHNO3-0.5 charge= -.5 mole wt.= 246.5532 g deltaz0= -1 deltaz1= 0 deltaz2= 1 3 species in reaction 1.000 >Fe3O-0.5 1.000 H+ 1.000 NO3- log K a= -8.2000 b= 0.0 >FeOHCu+1.5 charge= 1.5 mole wt.= 136.4003 g deltaz0= -2 deltaz1= 0 deltaz2= 0 2 species in reaction 1.000 >FeOH-0.5 1.000 Cu++ log K a= -12.0600 b= 0.0 >FeOHCuOH+0.5 charge= .5 mole wt.= 153.4076 g deltaz0= -1 deltaz1= 0 deltaz2= 0 4 species in reaction 1.000 >FeOH-0.5 1.000 Cu++ 1.000 H2O -1.000 H+ log K a= -.2850 b= 0.0 -end-