Dataset of surface reactions for gwb programs Dataset format: sep22 Surface type: HFO 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.tdat * * * Reaction dataset for sorption to hydrous ferric oxide. * * Based on data of Dzombak and Morel (1990), entered by Amy Berger, November 1993. * * Dataset "FeOH+.sdat" * * This dataset contains the D&M compilation, expanded to include * surface complexation reactions for which binding constants have * only been estimated (see D&M, 1990, Chapter 10, p. 299). * * Dataset FeOH.sdat contains the D&M compilation in the strict sense, * not including the estimated values. * * Reference: D.A. Dzombak, D.A. and F.F.M. Morel, 1990, Surface Complexation * Modeling, Hydrous Ferric Oxide. Wiley, New York, 393 p. * * This dataset is formatted for use with the "thermo.tdat" database. To use it with * database "thermo.com.V8.R6+.tdat", change species names as follows: * Fe(OH)3(ppd) -> Fe(OH)3 * As(OH)3 -> As(OH)3(aq) * B(OH)3 -> B(OH)3(aq) * and uncomment the Cd++, S2O3--, WO4--, MoO4--, CNS- (and rename SCN-), CN-, SO3--, Be++, * and Pd++ surface complexes * * 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 >(s)FeOH charge= 0 mole wt.= 72.8543 g 3 elements in species 1.000 Fe 1.000 H 1.000 O >(w)FeOH charge= 0 mole wt.= 72.8543 g 3 elements in species 1.000 Fe 1.000 H 1.000 O -end- 3 sorbing minerals Fe(OH)3(ppd) surface area= 600.0000 m2/g 2 sorption sites >(s)FeOH site density= .0050 mol/mol mineral >(w)FeOH site density= .2000 mol/mol mineral Goethite surface area= 600.0000 m2/g 2 sorption sites >(s)FeOH site density= .0050 mol/mol mineral >(w)FeOH site density= .2000 mol/mol mineral Hematite surface area= 600.0000 m2/g 2 sorption sites >(s)FeOH site density= .0100 mol/mol mineral >(w)FeOH site density= .4000 mol/mol mineral -end- 58 surface species >(s)FeO- charge= -1 mole wt.= 71.8464 g 2 species in reaction 1.000 >(s)FeOH -1.000 H+ log K a= 8.9300 b= 0.0 >(s)FeOAg charge= 0 mole wt.= 179.7144 g 3 species in reaction 1.000 >(s)FeOH 1.000 Ag+ -1.000 H+ log K a= 1.7200 b= 0.0 >(s)FeOCo+ charge= 1 mole wt.= 130.7796 g 3 species in reaction 1.000 >(s)FeOH -1.000 H+ 1.000 Co++ log K a= .4600 b= 0.0 >(s)FeOCrOH+ charge= 1 mole wt.= 140.8497 g 4 species in reaction 1.000 >(s)FeOH -2.000 H+ 1.000 Cr+++ 1.000 H2O log K a= -2.0600 b= 0.0 >(s)FeOCu+ charge= 1 mole wt.= 135.3924 g 3 species in reaction 1.000 >(s)FeOH -1.000 H+ 1.000 Cu++ log K a= -2.8900 b= 0.0 >(s)FeOH2+ charge= 1 mole wt.= 73.8622 g 2 species in reaction 1.000 >(s)FeOH 1.000 H+ log K a= -7.2900 b= 0.0 >(s)FeOHBa++ charge= 2 mole wt.= 210.1843 g 2 species in reaction 1.000 >(s)FeOH 1.000 Ba++ log K a= -5.4600 b= 0.0 >(s)FeOHCa++ charge= 2 mole wt.= 112.9343 g 2 species in reaction 1.000 >(s)FeOH 1.000 Ca++ log K a= -4.9700 b= 0.0 >(s)FeOHg+ charge= 1 mole wt.= 272.4364 g 3 species in reaction 1.000 >(s)FeOH -1.000 H+ 1.000 Hg++ log K a= -7.7600 b= 0.0 >(s)FeOHSr++ charge= 2 mole wt.= 160.4743 g 2 species in reaction 1.000 >(s)FeOH 1.000 Sr++ log K a= -5.0100 b= 0.0 >(s)FeOMn+ charge= 1 mole wt.= 126.7844 g 3 species in reaction 1.000 >(s)FeOH -1.000 H+ 1.000 Mn++ log K a= .4000 b= 0.0 * -- estimated -- >(s)FeONi+ charge= 1 mole wt.= 130.5564 g 3 species in reaction 1.000 >(s)FeOH -1.000 H+ 1.000 Ni++ log K a= -.3700 b= 0.0 >(s)FeONpO2+ charge= 1 mole wt.= 340.8934 g 3 species in reaction 1.000 >(s)FeOH -1.000 H+ 1.000 NpO2++ log K a= -5.9000 b= 0.0 * -- estimated -- >(s)FeOPb+ charge= 1 mole wt.= 279.0464 g 3 species in reaction 1.000 >(s)FeOH -1.000 H+ 1.000 Pb++ log K a= -4.6500 b= 0.0 >(s)FeOPuO2+ charge= 1 mole wt.= 347.8452 g 3 species in reaction 1.000 >(s)FeOH -1.000 H+ 1.000 PuO2++ log K a= -5.4000 b= 0.0 * -- estimated -- >(s)FeOSn+ charge= 1 mole wt.= 190.5364 g 3 species in reaction 1.000 >(s)FeOH -1.000 H+ 1.000 Sn++ log K a= -8.0000 b= 0.0 * -- estimated -- >(s)FeOUO2+ charge= 1 mole wt.= 341.8742 g 3 species in reaction 1.000 >(s)FeOH -1.000 H+ 1.000 UO2++ log K a= -5.2000 b= 0.0 * -- estimated -- >(s)FeOZn+ charge= 1 mole wt.= 137.2264 g 3 species in reaction 1.000 >(s)FeOH -1.000 H+ 1.000 Zn++ log K a= -.9900 b= 0.0 >(w)FeCrO4- charge= -1 mole wt.= 171.8406 g 4 species in reaction 1.000 >(w)FeOH 1.000 H+ 1.000 CrO4-- -1.000 H2O log K a= -10.8500 b= 0.0 >(w)FeF charge= 0 mole wt.= 74.8454 g 4 species in reaction 1.000 >(w)FeOH 1.000 H+ 1.000 F- -1.000 H2O log K a= -8.7000 b= 0.0 * -- estimated -- >(w)FeH2AsO3 charge= 0 mole wt.= 180.7826 g 3 species in reaction 1.000 >(w)FeOH 1.000 As(OH)3 -1.000 H2O log K a= -5.4100 b= 0.0 >(w)FeH2AsO4 charge= 0 mole wt.= 196.7820 g 4 species in reaction 1.000 >(w)FeOH 1.000 AsO4--- -1.000 H2O 3.000 H+ log K a= -29.3100 b= 0.0 >(w)FeH2BO3 charge= 0 mole wt.= 116.6720 g 3 species in reaction 1.000 >(w)FeOH 1.000 B(OH)3 -1.000 H2O log K a= -.6200 b= 0.0 >(w)FeH2PO4 charge= 0 mole wt.= 152.8342 g 4 species in reaction 1.000 >(w)FeOH 1.000 PO4--- 3.000 H+ -1.000 H2O log K a= -31.2900 b= 0.0 >(w)FeHAsO4- charge= -1 mole wt.= 195.7741 g 4 species in reaction 1.000 >(w)FeOH 1.000 AsO4--- 2.000 H+ -1.000 H2O log K a= -23.5100 b= 0.0 >(w)FeHPO4- charge= -1 mole wt.= 151.8263 g 4 species in reaction 1.000 >(w)FeOH 2.000 H+ 1.000 PO4--- -1.000 H2O log K a= -25.3900 b= 0.0 >(w)FeO- charge= -1 mole wt.= 71.8464 g 2 species in reaction 1.000 >(w)FeOH -1.000 H+ log K a= 8.9300 b= 0.0 >(w)FeOAg charge= 0 mole wt.= 179.7144 g 3 species in reaction 1.000 >(w)FeOH 1.000 Ag+ -1.000 H+ log K a= 5.3000 b= 0.0 * -- estimated -- >(w)FeOBa+ charge= 1 mole wt.= 209.1764 g 3 species in reaction 1.000 >(w)FeOH 1.000 Ba++ -1.000 H+ log K a= 7.2000 b= 0.0 * -- estimated -- >(w)FeOCa+ charge= 1 mole wt.= 111.9264 g 3 species in reaction 1.000 >(w)FeOH -1.000 H+ 1.000 Ca++ log K a= 5.8500 b= 0.0 >(w)FeOCo+ charge= 1 mole wt.= 130.7796 g 3 species in reaction 1.000 >(w)FeOH -1.000 H+ 1.000 Co++ log K a= 3.0100 b= 0.0 >(w)FeOCu+ charge= 1 mole wt.= 135.3924 g 3 species in reaction 1.000 >(w)FeOH -1.000 H+ 1.000 Cu++ log K a= -.6000 b= 0.0 * -- estimated -- >(w)FeOH2+ charge= 1 mole wt.= 73.8622 g 2 species in reaction 1.000 >(w)FeOH 1.000 H+ log K a= -7.2900 b= 0.0 >(w)FeOHAsO4--- charge= -3 mole wt.= 211.7735 g 2 species in reaction 1.000 >(w)FeOH 1.000 AsO4--- log K a= -10.5800 b= 0.0 >(w)FeOHCrO4-- charge= -2 mole wt.= 188.8479 g 2 species in reaction 1.000 >(w)FeOH 1.000 CrO4-- log K a= -3.9000 b= 0.0 * -- estimated -- >(w)FeOHF- charge= -1 mole wt.= 91.8527 g 2 species in reaction 1.000 >(w)FeOH 1.000 F- log K a= -1.6000 b= 0.0 * -- estimated -- >(w)FeOHg+ charge= 1 mole wt.= 272.4364 g 3 species in reaction 1.000 >(w)FeOH -1.000 H+ 1.000 Hg++ log K a= -6.4500 b= 0.0 >(w)FeOHSeO3-- charge= -2 mole wt.= 199.8125 g 2 species in reaction 1.000 >(w)FeOH 1.000 SeO3-- log K a= -5.1700 b= 0.0 >(w)FeOHSeO4-- charge= -2 mole wt.= 215.8119 g 2 species in reaction 1.000 >(w)FeOH 1.000 SeO4-- log K a= -.8000 b= 0.0 >(w)FeOHSiO3-- charge= -2 mole wt.= 148.9375 g 3 species in reaction 1.000 >(w)FeOH 1.000 H2SiO4-- -1.000 H2O log K a= -8.3000 b= 0.0 * -- estimated -- * * -- estimated -- * >(w)FeWO4- * charge= -1.0 mole wt.= 303.6946 * 4 species in reaction * 1.000 >(w)FeOH 1.000 H+ 1.000 WO4-- * -1.000 H2O * log K= -9.2000 dlogK/dT= 0.0000 * * -- estimated -- * >(w)FeOHWO4-- * charge= -2.0 mole wt.= 320.7019 * 2 species in reaction * 1.000 >(w)FeOH 1.000 WO4-- * log K= -2.1000 dlogK/dT= 0.0000 * * -- estimated -- * >(w)FeMoO4- * charge= -1.0 mole wt.= 215.7846 * 4 species in reaction * 1.000 >(w)FeOH 1.000 H+ 1.000 MoO4-- * -1.000 H2O * log K= -9.5000 dlogK/dT= 0.0000 * * -- estimated -- * >(w)FeOHMoO4-- * charge= -2.0 mole wt.= 232.7919 * 2 species in reaction * 1.000 >(w)FeOH 1.000 MoO4-- * log K= -2.4000 dlogK/dT= 0.0000 * * -- estimated -- * >(w)FeSbO(OH)4 * charge= 0.0 mole wt.= 261.6256 * 4 species in reaction * 1.000 >(w)FeOH 1.000 H+ 1.000 SbO(OH)4- * -1.000 H2O * log K= -8.4000 dlogK/dT= 0.0000 * * -- estimated -- * >(w)FeOHSbO(OH)4- * charge= -1.0 mole wt.= 278.6329 * 2 species in reaction * 1.000 >(w)FeOH 1.000 SbO(OH)4- * log K= -1.3000 dlogK/dT= 0.0000 * * -- estimated -- * >(w)FeCNO * charge= 0.0 mole wt.= 97.8641 * 4 species in reaction * 1.000 >(w)FeOH 1.000 H+ 1.000 CNO- * -1.000 H2O * log K= -8.9000 dlogK/dT= 0.0000 * * -- estimated -- * >(w)FeOHCNO- * charge= -1.0 mole wt.= 114.8714 * 2 species in reaction * 1.000 >(w)FeOH 1.000 CNO- * log K= -1.8000 dlogK/dT= 0.0000 * * -- estimated -- * >(w)FeCNS * charge= 0.0 mole wt.= 113.9307 * 4 species in reaction * 1.000 >(w)FeOH 1.000 H+ 1.000 CNS- * -1.000 H2O * log K= -7.0000 dlogK/dT= 0.0000 * * -- estimated -- * >(w)FeOHCNS- * charge= -1.0 mole wt.= 130.9380 * 2 species in reaction * 1.000 >(w)FeOH 1.000 CNS- * log K= -0.1000 dlogK/dT= 0.0000 * * -- estimated -- * >(w)FeCN * charge= 0.0 mole wt.= 81.8647 * 4 species in reaction * 1.000 >(w)FeOH 1.000 H+ 1.000 CN- * -1.000 H2O * log K= -13.0000 dlogK/dT= 0.0000 * * -- estimated -- * >(w)FeOHCN- * charge= -1.0 mole wt.= 98.8720 * 2 species in reaction * 1.000 >(w)FeOH 1.000 CN- * log K= -5.7000 dlogK/dT= 0.0000 >(w)FeOHSO4-- charge= -2 mole wt.= 168.9119 g 2 species in reaction 1.000 >(w)FeOH 1.000 SO4-- log K a= -.7900 b= 0.0 * * -- estimated -- * >(w)FeSO3- * charge= -1.0 mole wt.= 135.9080 * 4 species in reaction * 1.000 >(w)FeOH 1.000 H+ 1.000 SO3-- * -1.000 H2O * log K= -11.6000 dlogK/dT= 0.0000 * * -- estimated -- * >(w)FeOHSO3-- * charge= -2.0 mole wt.= 152.9153 * 2 species in reaction * 1.000 >(w)FeOH 1.000 SO3-- * log K= -4.3000 dlogK/dT= 0.0000 * * -- estimated -- * >(w)FeS2O3- * charge= -1.0 mole wt.= 167.9772 * 4 species in reaction * 1.000 >(w)FeOH 1.000 H+ 1.000 S2O3-- * -1.000 H2O * log K= -7.5000 dlogK/dT= 0.0000 * * >(w)FeOHS2O3-- * charge= -2.0 mole wt.= 184.9725 * 2 species in reaction * 1.000 >(w)FeOH 1.000 S2O3-- * log K= -0.4900 dlogK/dT= 0.0000 >(w)FeOHVO4--- charge= -3 mole wt.= 187.7933 g 2 species in reaction 1.000 >(w)FeOH 1.000 VO4--- log K a= -13.5700 b= 0.0 >(w)FeOMg+ charge= 1 mole wt.= 96.1514 g 3 species in reaction 1.000 >(w)FeOH -1.000 H+ 1.000 Mg++ log K a= 4.6000 b= 0.0 * -- estimated -- * * >(s)FeOCd+ * charge= 1.0 mole wt.= 184.2564 * 3 species in reaction * 1.000 >(s)FeOH -1.000 H+ 1.000 Cd++ * log K= -0.4700 dlogK/dT= 0.0000 * * >(w)FeOCd+ * charge= 1.0 mole wt.= 184.2564 * 3 species in reaction * 1.000 >(w)FeOH -1.000 H+ 1.000 Cd++ * log K= 2.9000 dlogK/dT= 0.0000 >(w)FeOMn+ charge= 1 mole wt.= 126.7844 g 3 species in reaction 1.000 >(w)FeOH -1.000 H+ 1.000 Mn++ log K a= 3.5000 b= 0.0 * -- estimated -- >(w)FeONi+ charge= 1 mole wt.= 130.5564 g 3 species in reaction 1.000 >(w)FeOH -1.000 H+ 1.000 Ni++ log K a= 2.5000 b= 0.0 * -- estimated -- >(w)FeONpO2+ charge= 1 mole wt.= 340.8934 g 3 species in reaction 1.000 >(w)FeOH -1.000 H+ 1.000 NpO2++ log K a= -3.6000 b= 0.0 * -- estimated -- * * -- estimated -- * >(s)FeOBe+ * charge= 1.0 mole wt.= 80.8586 * 3 species in reaction * 1.000 >(s)FeOH -1.000 H+ 1.000 Be++ * log K= -5.7000 dlogK/dT= 0.0000 * * -- estimated -- * >(w)FeOBe+ * charge= 1.0 mole wt.= 80.8586 * 3 species in reaction * 1.000 >(w)FeOH -1.000 H+ 1.000 Be++ * log K= -3.3000 dlogK/dT= 0.0000 >(w)FeOPb+ charge= 1 mole wt.= 279.0464 g 3 species in reaction 1.000 >(w)FeOH -1.000 H+ 1.000 Pb++ log K a= -.3000 b= 0.0 * -- estimated -- >(w)FeOPuO2+ charge= 1 mole wt.= 347.8452 g 3 species in reaction 1.000 >(w)FeOH -1.000 H+ 1.000 PuO2++ log K a= -3.0000 b= 0.0 * -- estimated -- >(w)FeOSn+ charge= 1 mole wt.= 190.5364 g 3 species in reaction 1.000 >(w)FeOH -1.000 H+ 1.000 Sn++ log K a= -5.9000 b= 0.0 * -- estimated -- * * -- estimated -- * >(s)FeOPd+ * charge= 1.0 mole wt.= 178.2664 * 3 species in reaction * 1.000 >(s)FeOH -1.000 H+ 1.000 Pd++ * log K= -9.6000 dlogK/dT= 0.0000 * * -- estimated -- * >(w)FeOPd+ * charge= 1.0 mole wt.= 178.2664 * 3 species in reaction * 1.000 >(w)FeOH -1.000 H+ 1.000 Pd++ * log K= -7.7000 dlogK/dT= 0.0000 >(w)FeOSr+ charge= 1 mole wt.= 159.4664 g 3 species in reaction 1.000 >(w)FeOH 1.000 Sr++ -1.000 H+ log K a= 6.5800 b= 0.0 >(w)FeOSrOH charge= 0 mole wt.= 176.4737 g 4 species in reaction 1.000 >(w)FeOH 1.000 Sr++ -2.000 H+ 1.000 H2O log K a= 17.6000 b= 0.0 >(w)FeOUO2+ charge= 1 mole wt.= 341.8742 g 3 species in reaction 1.000 >(w)FeOH -1.000 H+ 1.000 UO2++ log K a= -2.8000 b= 0.0 * -- estimated -- >(w)FeOZn+ charge= 1 mole wt.= 137.2264 g 3 species in reaction 1.000 >(w)FeOH -1.000 H+ 1.000 Zn++ log K a= 1.9900 b= 0.0 >(w)FePO4-- charge= -2 mole wt.= 150.8184 g 4 species in reaction 1.000 >(w)FeOH 1.000 H+ 1.000 PO4--- -1.000 H2O log K a= -17.7200 b= 0.0 >(w)FeSeO3- charge= -1 mole wt.= 182.8052 g 4 species in reaction 1.000 >(w)FeOH 1.000 SeO3-- -1.000 H2O 1.000 H+ log K a= -12.6900 b= 0.0 >(w)FeSeO4- charge= -1 mole wt.= 198.8046 g 4 species in reaction 1.000 >(w)FeOH 1.000 SeO4-- -1.000 H2O 1.000 H+ log K a= -7.7300 b= 0.0 >(w)FeSiO3- charge= -1 mole wt.= 131.9302 g 4 species in reaction 1.000 >(w)FeOH 1.000 H+ 1.000 H2SiO4-- -2.000 H2O log K a= -15.9000 b= 0.0 * -- estimated -- >(w)FeSO4- charge= -1 mole wt.= 151.9046 g 4 species in reaction 1.000 >(w)FeOH 1.000 H+ 1.000 SO4-- -1.000 H2O log K a= -7.7800 b= 0.0 -end-