Dataset of surface reactions for gwb programs Dataset format: sep22 Surface type: Goethite 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 Goethite, according to the two-layer model. * * Based on data of Mathur and Dzombak (2006), entered by Brian Farrell, May 2021. * * Dataset "Goethite.sdat" * * This dataset contains the M&D compilation in the strict sense; it does * not contain the surface complexation reactions for which binding constants * have only been estimated (see Tables 4 and 8 in the same reference). * * Dataset Goethite+.sdat contains the M&D compilation, expanded to include * complexation reaction for which binding constants have only been estimated. * * Reference: Mathur, S.S. and D.A. Dzombak, 2006, Surface Complexation * Modeling: Goethite, in Lutzenkirchen, J. (ed.), 2006, Surface Complexation * Modelling, Academic Press, San Diego. * * 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: * (O-phth)-- -> o-Phthalate * and uncomment the Cd++ and Oxalate surface complexes. * * Dataset Goethite_minteq.sdat is formatted for use with "thermo_minteq.tdat". * That version also includes binding constants determined by correlation (see above). * * Unless otherwise stated, the reported uncertainty in log K values (see comments to * individual reactions) correspond to 95% confidence limits. * * This dataset is similar to FeOH.sdat and FeOH+.sdat, which represent the * Dzombak and Morel 1990 compilation for complexation on hydrous ferric oxide * (HFO). In those datasets, Goethite and Hematite were assumed to have the same * binding constants and site densities (per mole Fe) as HFO. Now that this * dataset for Goethite is available, the user may wish to comment out the * sorbing mineral entry for Goethite in FeOH.sdat and FeOH+.sdat. In this way, * the user can simultaneously load datasets FeOH.sdat and Goethite.sdat * (or FeOH+.sdat and Goethite+.sdat) without double-counting complexation * on Goethite. -end- 1 basis species >(g)FeOH charge= 0 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= 60.0000 m2/g 1 sorption sites >(g)FeOH site density= 2.0000 sites/nm2 * 4. Properties of Goethite -end- 35 surface species >(g)FeOH2+ charge= 1 mole wt.= 73.8622 g 2 species in reaction 1.000 >(g)FeOH 1.000 H+ log K a= -6.9300 b= 0.0 * 4. Properties of Goethite * * >(g)FeOH2+ = >(g)FeOH + H+ * pKa1 int = 6.93+-0.07, log Ka1 = -6.93 * * PPZC = .5 (pKa1 int + pKa2 int) = 8.29 >(g)FeO- charge= -1 mole wt.= 71.8464 g 2 species in reaction 1.000 >(g)FeOH -1.000 H+ log K a= 9.6500 b= 0.0 * 4. Properties of Goethite * * >(g)FeOH = >(g)FeO- + H+ * pKa2 int = 9.65+-0.05, log Ka2 = -9.65 * Reaction reversed and log K value negated * * PPZC = .5 (pKa1 int + pKa2 int) = 8.29 >(g)FeOCu+ charge= 1 mole wt.= 135.3924 g 3 species in reaction 1.000 >(g)FeOH -1.000 H+ 1.000 Cu++ log K a= -1.3900 b= 0.0 * Table 3 * log K1 int = 1.39+-0.08, value negated >(g)FeOHCu++ charge= 2 mole wt.= 136.4003 g 2 species in reaction 1.000 >(g)FeOH 1.000 Cu++ log K a= -8.9200 b= 0.0 * Table 3 * log K2 int = 8.92+-0.10, value negated * * >(g)FeOCd+ * charge= 1 mole wt.= 184.2458 g * 3 species in reaction * 1.000 >(g)FeOH -1.000 H+ 1.000 Cd++ * log K a= 1.9600 b= 0.0000 * * Table 3 * * log K1 int = -1.96+-0.07, value negated * * >(g)FeOHCd++ * charge= 2 mole wt.= 185.2537 g * 2 species in reaction * 1.000 >(g)FeOH 1.000 Cd++ * log K a= -6.2800 b= 0.0000 * * Table 3 * * log K2 int = 6.28+-0.10, value negated >(g)FeOZn+ charge= 1 mole wt.= 137.2264 g 3 species in reaction 1.000 >(g)FeOH -1.000 H+ 1.000 Zn++ log K a= .9600 b= 0.0 * Table 3 * log K1 int = -0.96+-0.05, value negated >(g)FeOHZn++ charge= 2 mole wt.= 138.2343 g 2 species in reaction 1.000 >(g)FeOH 1.000 Zn++ log K a= -7.5000 b= 0.0 * Table 3 * log K2 int = 7.50+-0.08, value negated >(g)FeOPb+ charge= 1 mole wt.= 279.0464 g 3 species in reaction 1.000 >(g)FeOH -1.000 H+ 1.000 Pb++ log K a= -.4400 b= 0.0 * Table 3 * log K1 int = 0.44+-0.07, value negated >(g)FeOHPb++ charge= 2 mole wt.= 280.0543 g 2 species in reaction 1.000 >(g)FeOH 1.000 Pb++ log K a= -8.2500 b= 0.0 * Table 3 * log K2 int = 8.25+-0.10, value negated >(g)FeOCo+ charge= 1 mole wt.= 130.7796 g 3 species in reaction 1.000 >(g)FeOH -1.000 H+ 1.000 Co++ log K a= .7900 b= 0.0 * Table 3 * log K1 int = -0.79+-0.00, value negated >(g)FeOHCo++ charge= 2 mole wt.= 131.7875 g 2 species in reaction 1.000 >(g)FeOH 1.000 Co++ log K a= -7.2800 b= 0.0 * Table 3 * log K2 int = 7.28+-2.67, value negated >(g)FeONi+ charge= 1 mole wt.= 130.5564 g 3 species in reaction 1.000 >(g)FeOH -1.000 H+ 1.000 Ni++ log K a= 1.9600 b= 0.0 * Table 3 * log K1 int = -1.96+-0.02, value negated >(g)FeOHNi++ charge= 2 mole wt.= 131.5643 g 2 species in reaction 1.000 >(g)FeOH 1.000 Ni++ log K a= -6.3800 b= 0.0 * Table 3 * log K2 int = 6.38+-0.21, value negated >(g)FeOHgOH charge= 0 mole wt.= 289.4437 g 4 species in reaction 1.000 >(g)FeOH -2.000 H+ 1.000 Hg++ 1.000 H2O log K a= 3.3300 b= 0.0 * Table 3 * log K0 int = -3.33+-0.00, value negated >(g)FeOHg+ charge= 1 mole wt.= 272.4364 g 3 species in reaction 1.000 >(g)FeOH -1.000 H+ 1.000 Hg++ log K a= -3.8400 b= 0.0 * Table 3 * log K1 int = 3.84+-0.08, value negated >(g)FeOMg+ charge= 1 mole wt.= 96.1514 g 3 species in reaction 1.000 >(g)FeOH -1.000 H+ 1.000 Mg++ log K a= 3.0200 b= 0.0 * Table 3 * log K1 int = -3.02+-0.68, value negated >(g)FeOCa+ charge= 1 mole wt.= 111.9264 g 3 species in reaction 1.000 >(g)FeOH -1.000 H+ 1.000 Ca++ log K a= 6.4800 b= 0.0 * Table 3 * log K1 int = -6.48+-0.19, value negated >(g)FeOCa+++ charge= 3 mole wt.= 95.9270 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 Ca++ 1.000 H+ log K a= -12.2600 b= 0.0 * Table 3 * log K3 int = 12.26+-0.20, value negated >(g)FeH2PO4 charge= 0 mole wt.= 152.8342 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 PO4--- 3.000 H+ log K a= -30.7200 b= 0.0 * Table 7 * log K1 int = 30.72+-0.14, value negated >(g)FeHPO4- charge= -1 mole wt.= 151.8263 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 PO4--- 2.000 H+ log K a= -24.9100 b= 0.0 * Table 7 * log K2 int = 24.91+-0.62, value negated >(g)FePO4-- charge= -2 mole wt.= 150.8184 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 PO4--- 1.000 H+ log K a= -19.6500 b= 0.0 * Table 7 * log K3 int = 19.65+-0.39, value negated * * >(g)FeH2Lc * charge= 0 mole wt.= 237.9600 g * 4 species in reaction * 1.000 >(g)FeOH -1.000 H2O 1.000 Lc--- * 3.000 H+ * log K a= -13.0100 b= 0.0 * * * Lc--- = chelidamate * * Table 7 * * log K1 int = 13.01+-0.14, value negated * * >(g)FeHLc- * charge= -1 mole wt.= 236.9520 g * 4 species in reaction * 1.000 >(g)FeOH -1.000 H2O 1.000 Lc--- * 2.000 H+ * log K a= -7.4000 b= 0.0 * * * Lc--- = chelidamate * * Table 7 * * log K2 int = 7.40+-0.29, value negated * * >(g)FeOHLc--- * charge= -3 mole wt.= 252.9510 g * 2 species in reaction * 1.000 >(g)FeOH 1.000 Lc--- * log K a= 5.5900 b= 0.0 * * * Lc--- = chelidamate * * Table 7 * * log K4 int = -5.59+-0.00, value negated * * * * Note, format of K4 int for A--- is not indicated, so reaction assumed. >(g)FeHSO4 charge= 0 mole wt.= 152.9125 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 SO4-- 2.000 H+ log K a= -12.8900 b= 0.0 * Table 7 * log K1 int = 12.89+-0.20, value negated >(g)FeSO4- charge= -1 mole wt.= 151.9046 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 SO4-- 1.000 H+ log K a= -6.7400 b= 0.0 * Table 7 * log K2 int = 6.74+-0.21, value negated >(g)FeOSO4--- charge= -3 mole wt.= 167.9040 g 3 species in reaction 1.000 >(g)FeOH 1.000 SO4-- -1.000 H+ log K a= 6.2600 b= 0.0 * Table 7 * log K4 int = -6.26+-0.17, value negated >(g)FeHCrO4 charge= 0 mole wt.= 172.8485 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 CrO4-- 2.000 H+ log K a= -17.1100 b= 0.0 * Table 7 * log K1 int = 17.11+-0.47, value negated >(g)FeCrO4- charge= -1 mole wt.= 171.8406 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 CrO4-- 1.000 H+ log K a= -11.1700 b= 0.0 * Table 7 * log K2 int = 11.17+-0.19, value negated >(g)FeOHCrO4-- charge= -2 mole wt.= 188.8479 g 2 species in reaction 1.000 >(g)FeOH 1.000 CrO4-- log K a= -4.0500 b= 0.0 * Table 7 * log K3 int = 4.05+-0.21, value negated * * >(g)Fe(Oxalate)- * charge= -1 mole wt.= 143.8666 g * 4 species in reaction * 1.000 >(g)FeOH -1.000 H2O 1.000 Oxalate * 1.000 H+ * log K a= -8.8300 b= 0.0000 * * Table 7 * * log K2 int = 8.83+-0.09, value negated * * >(g)FeO(Oxalate)--- * charge= -3 mole wt.= 159.8660 g * 3 species in reaction * 1.000 >(g)FeOH -1.000 H+ 1.000 Oxalate * log K a= 4.2800 b= 0.0000 * * Table 7 * * log K4 int = -4.28+-0.06, value negated >(g)FeSeO3- charge= -1 mole wt.= 182.8052 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 SeO3-- 1.000 H+ log K a= -10.4900 b= 0.0 * Table 7 * log K2 int = 10.49+-0.23, value negated >(g)FeOSeO3--- charge= -3 mole wt.= 198.8046 g 3 species in reaction 1.000 >(g)FeOH 1.000 SeO3-- -1.000 H+ log K a= 5.8500 b= 0.0 * Table 7 * log K4 int = -5.85+-0.35, value negated >(g)FeHSeO4 charge= 0 mole wt.= 199.8125 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 SeO4-- 2.000 H+ log K a= -11.6500 b= 0.0 * Table 7 * log K1 int = 11.65+-0.00, value negated >(g)FeSeO4- charge= -1 mole wt.= 198.8046 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 SeO4-- 1.000 H+ log K a= -6.5400 b= 0.0 * Table 7 * log K2 int = 6.54+-0.00, value negated >(g)FeH(O-phth) charge= 0 mole wt.= 220.9721 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 (O-phth)-- 2.000 H+ log K a= -14.7800 b= 0.0 * Table 7 * log K1 int = 14.78+-0.04, value negated >(g)Fe(O-phth)- charge= -1 mole wt.= 219.9642 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 (O-phth)-- 1.000 H+ log K a= -8.9400 b= 0.0 * Table 7 * log K2 int = 8.94+-0.29, value negated >(g)FeO(O-phth)--- charge= -3 mole wt.= 235.9636 g 3 species in reaction 1.000 >(g)FeOH 1.000 (O-phth)-- -1.000 H+ log K a= 5.2300 b= 0.0 * Table 7 * log K4 int = -5.23+-0.00, value negated >(g)FeOH2F charge= 0 mole wt.= 92.8606 g 3 species in reaction 1.000 >(g)FeOH 1.000 F- 1.000 H+ log K a= -9.2000 b= 0.0 * Table 7 * log K1 int = 9.20+-0.34, value negated >(g)FeOHF- charge= -1 mole wt.= 91.8527 g 2 species in reaction 1.000 >(g)FeOH 1.000 F- log K a= -1.5900 b= 0.0 * Table 7 * log K2 int = 1.59+-2.56, value negated -end-