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: 0.85 0.75 (Specify values of C1 and C2 in F/m2) Thermo dataset: thermo_minteq.tdat * * Data from a PHREEQC format dataset, downloaded from * http://www.phreeplot.org/ppihtml/cdmusic_hiemstra.dat.html * * This database is based on some of the published work of Hiemstra, van Riemsdijk and co-workers. It contains * data for sorption of ions on goethite according to CD-MUSIC model. * * All reactions 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 >(g)Fe3O-0.5 charge= -.5 mole wt.= 183.5404 g 2 elements in species 3.000 Fe 1.000 O >(g)FeOH-0.5 charge= -.5 mole wt.= 72.8543 g 3 elements in species 1.000 Fe 1.000 H 1.000 O -end- 1 sorbing minerals Goethite surface area= 98.0000 m2/g 2 sorption sites >(g)Fe3O-0.5 site density= 3.5000 sites/nm2 >(g)FeOH-0.5 site density= 2.7000 sites/nm2 * Hiemstra T. and Van Riemsdijk W. H. (1996) A surface structural approach to ion adsorption: * The charge distribution (CD) model. Journal of Colloid and Interface Science 179(2), 488-508. * * Hiemstra T., Venema P., and Van Riemsdijk W. H. (1996) Intrinsic proton affinity of reactive * surface groups of metal (hydr)oxides: The bond valence principle. Journal of Colloid and * Interface Science 184, 680-692. -end- 35 surface species >(g)Fe3OH+0.5 charge= .5 mole wt.= 184.5483 g deltaz0= -1 deltaz1= 0 deltaz2= 0 2 species in reaction 1.000 >(g)Fe3O-0.5 1.000 H+ log K a= -9.2000 b= 0.0 * Stachowicz M, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 320, 400-414 (2008) >(g)Fe3OLi+0.5 charge= .5 mole wt.= 190.4794 g deltaz0= 0 deltaz1= -1 deltaz2= 0 2 species in reaction 1.000 >(g)Fe3O-0.5 1.000 Li+ log K a= -.1000 b= 0.0 * Stachowicz M, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 320, 400-414 (2008) * * Hiemstra T, van Riemsdijk WH. J Colloid Interface Sci 301, 1-18 (2006) >(g)Fe3ONa+0.5 charge= .5 mole wt.= 206.5302 g deltaz0= 0 deltaz1= -1 deltaz2= 0 2 species in reaction 1.000 >(g)Fe3O-0.5 1.000 Na+ log K a= .6000 b= 0.0 * Stachowicz M, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 320, 400-414 (2008) * * Hiemstra T, van Riemsdijk WH. J Colloid Interface Sci 301, 1-18 (2006) >(g)Fe3OK+0.5 charge= .5 mole wt.= 222.6424 g deltaz0= 0 deltaz1= -1 deltaz2= 0 2 species in reaction 1.000 >(g)Fe3O-0.5 1.000 K+ log K a= 1.6100 b= 0.0 * Hiemstra T, van Riemsdijk WH. J Colloid Interface Sci 301, 1-18 (2006) >(g)Fe3OHNO3-0.5 charge= -.5 mole wt.= 246.5532 g deltaz0= -1 deltaz1= 1 deltaz2= 0 3 species in reaction 1.000 >(g)Fe3O-0.5 1.000 NO3- 1.000 H+ log K a= -8.5200 b= 0.0 * Stachowicz M, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 320, 400-414 (2008) * * Hiemstra T, van Riemsdijk WH. J Colloid Interface Sci 301, 1-18 (2006) >(g)Fe3OHCl-0.5 charge= -.5 mole wt.= 220.0013 g deltaz0= -1 deltaz1= 1 deltaz2= 0 3 species in reaction 1.000 >(g)Fe3O-0.5 1.000 H+ 1.000 Cl- log K a= -8.7500 b= 0.0 * Hiemstra T, van Riemsdijk WH. J Colloid Interface Sci 301, 1-18 (2006) >(g)FeOH2+0.5 charge= .5 mole wt.= 73.8622 g deltaz0= -1 deltaz1= 0 deltaz2= 0 2 species in reaction 1.000 >(g)FeOH-0.5 1.000 H+ log K a= -9.2000 b= 0.0 * Stachowicz M, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 320, 400-414 (2008) >(g)FeOHLi+0.5 charge= .5 mole wt.= 79.7933 g deltaz0= 0 deltaz1= -1 deltaz2= 0 2 species in reaction 1.000 >(g)FeOH-0.5 1.000 Li+ log K a= -.1000 b= 0.0 * Stachowicz M, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 320, 400-414 (2008) * * Hiemstra T, van Riemsdijk WH. J Colloid Interface Sci 301, 1-18 (2006) >(g)FeOHNa+0.5 charge= .5 mole wt.= 95.8441 g deltaz0= 0 deltaz1= -1 deltaz2= 0 2 species in reaction 1.000 >(g)FeOH-0.5 1.000 Na+ log K a= .6000 b= 0.0 * Stachowicz M, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 320, 400-414 (2008) * * Hiemstra T, van Riemsdijk WH. J Colloid Interface Sci 301, 1-18 (2006) >(g)FeOHK+0.5 charge= .5 mole wt.= 111.9563 g deltaz0= 0 deltaz1= -1 deltaz2= 0 2 species in reaction 1.000 >(g)FeOH-0.5 1.000 K+ log K a= 1.6100 b= 0.0 * Hiemstra T, van Riemsdijk WH. J Colloid Interface Sci 301, 1-18 (2006) >(g)FeOH2NO3-0.5 charge= -.5 mole wt.= 135.8671 g deltaz0= -1 deltaz1= 1 deltaz2= 0 3 species in reaction 1.000 >(g)FeOH-0.5 1.000 H+ 1.000 NO3- log K a= -8.5200 b= 0.0 * Stachowicz M, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 320, 400-414 (2008) >(g)FeOH2Cl-0.5 charge= -.5 mole wt.= 109.3152 g deltaz0= -1 deltaz1= 1 deltaz2= 0 3 species in reaction 1.000 >(g)FeOH-0.5 1.000 H+ 1.000 Cl- log K a= -8.7500 b= 0.0 * Hiemstra T, van Riemsdijk WH. J Colloid Interface Sci 301, 1-18 (2006) >(g-outer)FeOHCa+1.5 charge= 1.5 mole wt.= 112.9343 g deltaz0= 0 deltaz1= -2 deltaz2= 0 2 species in reaction 1.000 >(g)FeOH-0.5 1.000 Ca++ log K a= -2.8500 b= 0.0 * Weng LP, van Riemsdijk WH, Hiemstra T. Geochim Cosmochim Acta 72, 5857-5870 (2008) * * Stachowicz M, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 320, 400-414 (2008) >(g)Fe3OCa+1.5 charge= 1.5 mole wt.= 223.6204 g deltaz0= 0 deltaz1= -2 deltaz2= 0 2 species in reaction 1.000 >(g)Fe3O-0.5 1.000 Ca++ log K a= -2.8500 b= 0.0 * Weng LP, van Riemsdijk WH, Hiemstra T. Geochim Cosmochim Acta 72, 5857-5870 (2008) * * Stachowicz M, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 320, 400-414 (2008) >(g)FeOHCa+1.5 charge= 1.5 mole wt.= 112.9343 g deltaz0= -.32 deltaz1=-1.68 deltaz2= 0 2 species in reaction 1.000 >(g)FeOH-0.5 1.000 Ca++ log K a= -3.6900 b= 0.0 * Weng LP, van Riemsdijk WH, Hiemstra T. Geochim Cosmochim Acta 72, 5857-5870 (2008) * * Stachowicz M, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 320, 400-414 (2008) >(g)FeOHCaOH+0.5 charge= .5 mole wt.= 129.9416 g deltaz0= -.32 deltaz1= -.68 deltaz2= 0 4 species in reaction 1.000 >(g)FeOH-0.5 1.000 Ca++ 1.000 H2O -1.000 H+ log K a= 9.1700 b= 0.0 * Weng LP, van Riemsdijk WH, Hiemstra T. Geochim Cosmochim Acta 72, 5857-5870 (2008) * * Stachowicz M, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 320, 400-414 (2008) >(g)(FeOH)2Mg+ charge= 1 mole wt.= 170.0206 g deltaz0= -.71 deltaz1=-1.29 deltaz2= 0 2 species in reaction 2.000 >(g)FeOH-0.5 1.000 Mg++ log K a= -4.8900 b= 0.0 * Stachowicz M, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 320, 400-414 (2008) >(g)(FeOH)2MgOH charge= 0 mole wt.= 187.0279 g deltaz0= -.71 deltaz1= -.29 deltaz2= 0 4 species in reaction 2.000 >(g)FeOH-0.5 1.000 Mg++ 1.000 H2O -1.000 H+ log K a= 6.4400 b= 0.0 * Stachowicz M, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 320, 400-414 (2008) >(g)(FeOH)2Cu+ charge= 1 mole wt.= 209.2546 g deltaz0= -.84 deltaz1=-1.16 deltaz2= 0 2 species in reaction 2.000 >(g)FeOH-0.5 1.000 Cu++ log K a= -9.1800 b= 0.0 * Weng LP, van Riemsdijk WH, Hiemstra T. Geochim Cosmochim Acta 72, 5857-5870 (2008) >(g)(FeOH)2CuOH charge= 0 mole wt.= 226.2619 g deltaz0= -.84 deltaz1= -.16 deltaz2= 0 4 species in reaction 2.000 >(g)FeOH-0.5 1.000 Cu++ 1.000 H2O -1.000 H+ log K a= -3.6000 b= 0.0 * Weng LP, van Riemsdijk WH, Hiemstra T. Geochim Cosmochim Acta 72, 5857-5870 (2008) >(g)(FeOH)2Cu2(OH)2+ charge= 1 mole wt.= 306.8152 g deltaz0= -.84 deltaz1=-1.16 deltaz2= 0 4 species in reaction 2.000 >(g)FeOH-0.5 2.000 Cu++ 2.000 H2O -2.000 H+ log K a= -3.6500 b= 0.0 * Weng LP, van Riemsdijk WH, Hiemstra T. Geochim Cosmochim Acta 72, 5857-5870 (2008) >(g)(FeOH)2Cu2(OH)3 charge= 0 mole wt.= 323.8225 g deltaz0= -.84 deltaz1= -.16 deltaz2= 0 4 species in reaction 2.000 >(g)FeOH-0.5 2.000 Cu++ 3.000 H2O -3.000 H+ log K a= 3.1000 b= 0.0 * Weng LP, van Riemsdijk WH, Hiemstra T. Geochim Cosmochim Acta 72, 5857-5870 (2008) >(g)FeOAsO2OH-1.5 charge= -1.5 mole wt.= 195.7741 g deltaz0= -.3 deltaz1= 1.3 deltaz2= 0 4 species in reaction 1.000 >(g)FeOH-0.5 2.000 H+ 1.000 AsO4--- -1.000 H2O log K a= -26.6000 b= 0.0 * Stachowicz M, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 320, 400-414 (2008) >(g)(FeO)2AsO2-2 charge= -2 mole wt.= 250.6132 g deltaz0= -.47 deltaz1= 1.47 deltaz2= 0 4 species in reaction 2.000 >(g)FeOH-0.5 2.000 H+ 1.000 AsO4--- -2.000 H2O log K a= -29.7700 b= 0.0 * SHR2008 >(g)(FeO)2AsOOH- charge= -1 mole wt.= 251.6211 g deltaz0= -.58 deltaz1= .58 deltaz2= 0 4 species in reaction 2.000 >(g)FeOH-0.5 3.000 H+ 1.000 AsO4--- -2.000 H2O log K a= -33.0000 b= 0.0 * Stachowicz M, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 320, 400-414 (2008) >(g)FeOAs(OH)2-0.5 charge= -.5 mole wt.= 180.7826 g deltaz0= -.16 deltaz1= .16 deltaz2= 0 3 species in reaction 1.000 >(g)FeOH-0.5 1.000 H3AsO3 -1.000 H2O log K a= -4.9100 b= 0.0 * Stachowicz M, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 320, 400-414 (2008) >(g)(FeO)2AsOH- charge= -1 mole wt.= 235.6217 g deltaz0= -.34 deltaz1= .34 deltaz2= 0 3 species in reaction 2.000 >(g)FeOH-0.5 1.000 H3AsO3 -2.000 H2O log K a= -7.2600 b= 0.0 * Stachowicz M, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 320, 400-414 (2008) >(g)FeOPO2OH-1.5 charge= -1.5 mole wt.= 151.8263 g deltaz0= -.28 deltaz1= 1.28 deltaz2= 0 4 species in reaction 1.000 >(g)FeOH-0.5 2.000 H+ 1.000 PO4--- -1.000 H2O log K a= -27.6500 b= 0.0 * Stachowicz M, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 320, 400-414 (2008) >(g)(FeO)2PO2-2 charge= -2 mole wt.= 206.6654 g deltaz0= -.46 deltaz1= 1.46 deltaz2= 0 4 species in reaction 2.000 >(g)FeOH-0.5 2.000 H+ 1.000 PO4--- -2.000 H2O log K a= -29.7700 b= 0.0 * Stachowicz M, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 320, 400-414 (2008) >(g)(FeO)2POOH- charge= -1 mole wt.= 207.6733 g deltaz0= -.58 deltaz1= .58 deltaz2= 0 4 species in reaction 2.000 >(g)FeOH-0.5 3.000 H+ 1.000 PO4--- -2.000 H2O log K a= -35.4000 b= 0.0 * Stachowicz M, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 320, 400-414 (2008) >(g)(FeO)2CO- charge= -1 mole wt.= 171.7032 g deltaz0= -.68 deltaz1= .68 deltaz2= 0 4 species in reaction 2.000 >(g)FeOH-0.5 2.000 H+ 1.000 CO3-- -2.000 H2O log K a= -22.3300 b= 0.0 * Stachowicz M, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 320, 400-414 (2008) >(g)FeOSO3-1.5 charge= -1.5 mole wt.= 151.9086 g deltaz0= -.5 deltaz1= 1.5 deltaz2= 0 4 species in reaction 1.000 >(g)FeOH-0.5 1.000 H+ 1.000 SO4-- -1.000 H2O log K a= -9.3700 b= 0.0 * Hiemstra T, van Riemsdijk WH. J Colloid Interface Sci 301, 1-18 (2006) >(g)(FeO)2Si(OH)2- charge= -1 mole wt.= 205.7929 g deltaz0= -.29 deltaz1= .29 deltaz2= 0 3 species in reaction 2.000 >(g)FeOH-0.5 1.000 H4SiO4 -2.000 H2O log K a= -5.8500 b= 0.0 * Hiemstra T, Barnett MO, van Riemsdijk, WH. J Colloid Interface Sci 310, 8-17 (2007) >(g)(FeO)2SiOHOSi3O2(OH)7- charge= -1 mole wt.= 440.0914 g deltaz0= -.29 deltaz1= .29 deltaz2= 0 3 species in reaction 2.000 >(g)FeOH-0.5 4.000 H4SiO4 -5.000 H2O log K a= -13.9800 b= 0.0 * Hiemstra T, Barnett MO, van Riemsdijk, WH. J Colloid Interface Sci 310, 8-17 (2007) >(g)(FeO)2SiOHOSi3O3(OH)6-2 charge= -2 mole wt.= 439.0835 g deltaz0= -.29 deltaz1= 1.29 deltaz2= 0 4 species in reaction 2.000 >(g)FeOH-0.5 4.000 H4SiO4 -1.000 H+ -5.000 H2O log K a= -7.4700 b= 0.0 * Hiemstra T, Barnett MO, van Riemsdijk, WH. J Colloid Interface Sci 310, 8-17 (2007) -end-