Dataset of surface reactions for gwb programs Dataset format: sep22 Surface type: Gibbsite 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 Gibbsite, according to the two-layer model. * * Based on data of Karamalidis and Dzombak (2010), entered by Brian Farrell, May 2021. * * Dataset "Gibbsite+.sdat" * * This dataset contains the K&D compilation, expanded to include * surface complexation reactions for which binding constants * have only been estimated (see K&D, 2010, Chapter 8). * * Dataset Gibbsite.sdat contains the K&D compilation in the strict sense, * not including the estimated values. * * Reference: Karamalidis, A.K. and D.A. Dzombak, 2010, Surface Complexation * Modeling: Gibbsite. Wiley, New York, 294 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: * As(OH)3 -> As(OH)3(aq) * B(OH)3 -> B(OH)3(aq) * and uncomment the Cd++, MoO4--, Pd++, SO3--, S2O3--, WO4--, SCN-, and CN- * surface complexes. * * Dataset Gibbsite_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. -end- 1 basis species >AlOH charge= 0 mole wt.= 43.9888 g 3 elements in species 1.000 Al 1.000 H 1.000 O -end- 1 sorbing minerals Gibbsite surface area= 32.0000 m2/g 1 sorption sites >AlOH site density= 8.0000 sites/nm2 * 5. Surface Properties of Gibbsite -end- 47 surface species >AlOH2+ charge= 1 mole wt.= 44.9967 g 2 species in reaction 1.000 >AlOH 1.000 H+ log K a= -7.1700 b= 0.0 * Table 5.7 * >AlOH2+ = >AlOH + H+ * pKa1 int = 7.17+-0.19, log Ka1 = -7.17 * * PPZC = .5 (pKa1 int + pKa2 int) = 9.17 >AlO- charge= -1 mole wt.= 42.9809 g 2 species in reaction 1.000 >AlOH -1.000 H+ log K a= 11.1800 b= 0.0 * Table 5.7 * >AlOH = >AlO- + H+ * pKa2 int = 11.18+-0.22, log Ka2 = -11.18 * Reaction reversed and log K value negated * * PPZC = .5 (pKa1 int + pKa2 int) = 9.17 >AlOCu+ charge= 1 mole wt.= 106.5269 g 3 species in reaction 1.000 >AlOH 1.000 Cu++ -1.000 H+ log K a= -.2500 b= 0.0 * Table 6.8 * log K1 int = 0.25+-0.08, value negated >AlOPb+ charge= 1 mole wt.= 250.1809 g 3 species in reaction 1.000 >AlOH 1.000 Pb++ -1.000 H+ log K a= -.3700 b= 0.0 * Table 6.12 * log K1 int = 0.37+-0.03, value negated >AlOCo+ charge= 1 mole wt.= 101.9141 g 3 species in reaction 1.000 >AlOH 1.000 Co++ -1.000 H+ log K a= 2.5200 b= 0.0 * Table 6.17 * log K1 int = -2.52+-0.05, value negated * * >AlOCd+ * charge= +1.0 mole wt.= 155.3919 * 3 species in reaction * 1.000 >AlOH 1.000 Cd++ -1.000 H+ * log K a= 2.7300 b= 0.0 * Table 6.22 * log K1 int = -2.73+-0.08, value negated >AlOMn+ charge= 1 mole wt.= 97.9189 g 3 species in reaction 1.000 >AlOH 1.000 Mn++ -1.000 H+ log K a= 5.4900 b= 0.0 * Table 6.26 * log K1 int = -5.49+-?, value negated >AlOFe+ charge= 1 mole wt.= 98.8279 g 3 species in reaction 1.000 >AlOH 1.000 Fe++ -1.000 H+ log K a= 3.7700 b= 0.0 * Table 6.30 * log K1 int = -3.77+-?, value negated >AlOCa+ charge= 1 mole wt.= 83.0609 g 3 species in reaction 1.000 >AlOH 1.000 Ca++ -1.000 H+ log K a= 10.4900 b= 0.0 * Table 6.35 * log K1 int = -10.49+-?, value negated >AlOZn+ charge= 1 mole wt.= 108.3609 g 3 species in reaction 1.000 >AlOH 1.000 Zn++ -1.000 H+ log K a= .9600 b= 0.0 * Table 6.40 * log K1 int = -0.96+-0.2, value negated >AlOHg+ charge= 1 mole wt.= 243.5709 g 3 species in reaction 1.000 >AlOH 1.000 Hg++ -1.000 H+ log K a= -3.1800 b= 0.0 * Table 6.45 * log K1 int = 9.34+-0.14 (reaction rebalanced) * * Note, thermo.tdat does not contain species Hg(OH)2 as in Table * 6.43 and Table 6.45, so log K expressed for Hg++, using reaction * between Hg++ and Hg(OH)2 in Table 6.1. Also note, reaction in * Table 6.43 is not properly balanced. An extra H2O was added here. * * >AlOHg+ + 2 H2O = >AlOH + Hg(OH)2 + H+ * log K1 = -9.34 * * Hg(OH)2 + 2 H+ = Hg++ + 2 H2O * log K = 6.164 * * >AlOHg+ + H+ = >AlOH + Hg++ * log K = -3.176 >AlOH-HgOHCl charge= 0 mole wt.= 297.0391 g 5 species in reaction 1.000 >AlOH 1.000 Hg++ 1.000 H2O 1.000 Cl- -1.000 H+ log K a= -8.2400 b= 0.0 * Table 6.45 * log K2 int = 14.4+-2.46 (reaction rebalanced) * * Note, thermo.tdat does not contain species Hg(OH)2 as in Table * 6.43 and Table 6.45, so log K expressed for Hg++, using reaction * between Hg++ and Hg(OH)2 in Table 6.1. * * >AlOH-HgOHCl + H2O = >AlOH + Hg(OH)2 + H+ + Cl- * log K2 = -14.4 * * Hg(OH)2 + 2 H+ = Hg++ + 2 H2O * log K = 6.164 * * >AlOH-HgOHCl + H+ = >AlOH + Hg++ + H2O + Cl- * log K = -8.236 >AlOUO2+ charge= 1 mole wt.= 313.0087 g 3 species in reaction 1.000 >AlOH 1.000 UO2++ -1.000 H+ log K a= -1.2200 b= 0.0 * Table 6.50 * log K1 int = 1.22+-0.17, value negated >AlOUO2(OH)3-- charge= -2 mole wt.= 364.0306 g 4 species in reaction 1.000 >AlOH 1.000 UO2++ 3.000 H2O -4.000 H+ log K a= 22.0000 b= 0.0 * Table 6.50 * log K3 int = -22.0+-0.01, value negated >AlO(UO2)3(OH)5 charge= 0 mole wt.= 938.1008 g 4 species in reaction 1.000 >AlOH 3.000 UO2++ 5.000 H2O -6.000 H+ log K a= 15.6200 b= 0.0 * Table 6.50 * log K4 int = -15.62+-1.40, value negated >AlOTh+++ charge= 3 mole wt.= 275.0190 g 3 species in reaction 1.000 >AlOH 1.000 Th++++ -1.000 H+ log K a= -10.8300 b= 0.0 * Table 6.55 * log K1 int = 10.83+-0.24, value negated >AlOTh(OH)++ charge= 2 mole wt.= 292.0263 g 4 species in reaction 1.000 >AlOH 1.000 Th++++ 1.000 H2O -2.000 H+ log K a= -3.4000 b= 0.0 * Table 6.55 * log K2 int = 3.40+-0.18, value negated >AlH2PO4 charge= 0 mole wt.= 123.9687 g 4 species in reaction 1.000 >AlOH 1.000 PO4--- 3.000 H+ -1.000 H2O log K a= -26.8900 b= 0.0 * Table 7.8 * log K1 int = 26.89+-0.14, value negated >AlHPO4- charge= -1 mole wt.= 122.9608 g 4 species in reaction 1.000 >AlOH 1.000 PO4--- 2.000 H+ -1.000 H2O log K a= -19.3700 b= 0.0 * Table 7.8 * log K2 int = 19.37+-?, value negated >AlPO4-- charge= -2 mole wt.= 121.9529 g 4 species in reaction 1.000 >AlOH 1.000 PO4--- 1.000 H+ -1.000 H2O log K a= -13.5700 b= 0.0 * Table 7.8 * log K3 int = 13.57+-0.94, value negated >AlH2AsO4 charge= 0 mole wt.= 167.9165 g 4 species in reaction 1.000 >AlOH 1.000 AsO4--- 3.000 H+ -1.000 H2O log K a= -26.2600 b= 0.0 * Table 7.13 * log K1 int = 26.26+-?, value negated >AlHAsO4- charge= -1 mole wt.= 166.9086 g 4 species in reaction 1.000 >AlOH 1.000 AsO4--- 2.000 H+ -1.000 H2O log K a= -21.7900 b= 0.0 * Table 7.13 * log K2 int = 21.79+-0.54, value negated >AlOHAsO4--- charge= -3 mole wt.= 182.9080 g 2 species in reaction 1.000 >AlOH 1.000 AsO4--- log K a= -6.3900 b= 0.0 * Table 7.13 * log K4 int = 6.39+-0.39, value negated >AlH2AsO3 charge= 0 mole wt.= 151.9171 g 3 species in reaction 1.000 >AlOH 1.000 As(OH)3 -1.000 H2O log K a= -1.7800 b= 0.0 * Table 7.18 * log K1 int = 1.78+-0.05, value negated * * * >AlHMoO4 * charge= 0.0 mole wt.= 187.9270 * 4 species in reaction * 1.000 >AlOH 1.000 MoO4-- +2.000 H+ * -1.000 H2O * log K a= -14.7700 b= 0.0 * * Table 7.23 * log K1 int = 14.77+-3.83, value negated * * >AlMoO4- * charge= -1.0 mole wt.= 186.9190 * 4 species in reaction * 1.000 >AlOH 1.000 MoO4-- +1.000 H+ * -1.000 H2O * log K a= -3.7200 b= 0.0 * * Table 7.23 * log K2 int = 3.72+-0.9, value negated * * >AlOHMoO4-- * charge= -2.0 mole wt.= 203.926 * 2 species in reaction * 1.000 >AlOH 1.000 MoO4-- * log K a= -1.8700 b= 0.0 * * Table 7.23 * log K3 int = 1.87+-0.72, value negated >AlOHSeO4-- charge= -2 mole wt.= 186.9464 g 2 species in reaction 1.000 >AlOH 1.000 SeO4-- log K a= -4.5300 b= 0.0 * Table 7.28 * log K3 int = 4.53+-?, value negated >AlHCrO4 charge= 0 mole wt.= 143.9830 g 4 species in reaction 1.000 >AlOH 1.000 CrO4-- 2.000 H+ -1.000 H2O log K a= -13.4000 b= 0.0 * Table 7.33 * log K1 int = 13.40+-?, value negated >AlCrO4- charge= -1 mole wt.= 142.9751 g 4 species in reaction 1.000 >AlOH 1.000 CrO4-- 1.000 H+ -1.000 H2O log K a= -9.5000 b= 0.0 * Table 7.33 * log K2 int = 9.50+-?, value negated >AlH2BO3 charge= 0 mole wt.= 87.8065 g 3 species in reaction 1.000 >AlOH 1.000 B(OH)3 -1.000 H2O log K a= -1.5700 b= 0.0 * Table 7.38 * log K1 int = 1.57+-?, value negated >AlH3BO4- charge= -1 mole wt.= 104.8138 g 3 species in reaction 1.000 >AlOH 1.000 B(OH)3 -1.000 H+ log K a= 7.6300 b= 0.0 * Table 7.38 * log K2 int = -7.63+-?, value negated >AlSO4- charge= -1 mole wt.= 123.0391 g 4 species in reaction 1.000 >AlOH 1.000 SO4-- 1.000 H+ -1.000 H2O log K a= .4500 b= 0.0 * Table 7.43 * log K2 int = -0.45+-?, value negated >AlOHSO4-- charge= -2 mole wt.= 140.0464 g 2 species in reaction 1.000 >AlOH 1.000 SO4-- log K a= -1.1900 b= 0.0 * Table 7.43 * log K3 int = 1.19+-0.73, value negated >AlF charge= 0 mole wt.= 45.9799 g 4 species in reaction 1.000 >AlOH 1.000 F- 1.000 H+ -1.000 H2O log K a= -8.7800 b= 0.0 * Table 7.48 * log K1 int = 8.78+-?, value negated >AlOHF- charge= -1 mole wt.= 62.9872 g 2 species in reaction 1.000 >AlOH 1.000 F- log K a= -2.8800 b= 0.0 * Table 7.48 * log K2 int = 2.88+-?, value negated >AlF2- charge= -1 mole wt.= 64.9783 g 4 species in reaction 1.000 >AlOH 2.000 F- 1.000 H+ -1.000 H2O log K a= -11.9400 b= 0.0 * Table 7.48 * log K3 int = 11.94+-?, value negated >AlOH4SiO4- charge= -1 mole wt.= 139.0951 g 4 species in reaction 1.000 >AlOH 1.000 SiO2(aq) -1.000 H+ 2.000 H2O log K a= 4.1600 b= 0.0 * Table 7.53 * log K2 int = -4.16+-?, value negated * * Note, thermo.tdat does not contain species H4SiO4(aq), as in Table * 7.51 and Table 7.53, so reaction written for SiO2(aq), assuming * H4SiO4(aq) = SiO2(aq) + 2 H2O has log K of 0. >AlOBa+ charge= 1 mole wt.= 180.3109 g 3 species in reaction 1.000 >AlOH 1.000 Ba++ -1.000 H+ log K a= 8.5000 b= 0.0 * Table 8.2 * log K1 int = -8.5, value negated * Estimated using LFER in Fig. 8.1 >AlOSr+ charge= 1 mole wt.= 130.6009 g 3 species in reaction 1.000 >AlOH 1.000 Sr++ -1.000 H+ log K a= 8.2600 b= 0.0 * Table 8.2 * log K1 int = -8.26, value negated * Estimated using LFER in Fig. 8.1 >AlOMg+ charge= 1 mole wt.= 67.2859 g 3 species in reaction 1.000 >AlOH 1.000 Mg++ -1.000 H+ log K a= 5.9300 b= 0.0 * Table 8.2 * log K1 int = -5.93, value negated * Estimated using LFER in Fig. 8.1 >AlOAg charge= 0 mole wt.= 150.8489 g 3 species in reaction 1.000 >AlOH 1.000 Ag+ -1.000 H+ log K a= 6.7000 b= 0.0 * Table 8.2 * log K1 int = -6.70, value negated * Estimated using LFER in Fig. 8.1 >AlONi+ charge= 1 mole wt.= 101.6909 g 3 species in reaction 1.000 >AlOH 1.000 Ni++ -1.000 H+ log K a= 3.9200 b= 0.0 * Table 8.2 * log K1 int = -3.92, value negated * Estimated using LFER in Fig. 8.1 >AlOPuO2+ charge= 1 mole wt.= 318.9797 g 3 species in reaction 1.000 >AlOH 1.000 PuO2++ -1.000 H+ log K a= -2.3100 b= 0.0 * Table 8.2 * log K1 int = 2.31, value negated * Estimated using LFER in Fig. 8.1 >AlOSn+ charge= 1 mole wt.= 161.6709 g 3 species in reaction 1.000 >AlOH 1.000 Sn++ -1.000 H+ log K a= -4.6900 b= 0.0 * Table 8.2 * log K1 int = 4.69, value negated * Estimated using LFER in Fig. 8.1 * * >AlOPd+ * charge= 1 mole wt.= 149.4009 g * 3 species in reaction * 1.000 >AlOH 1.000 Pd++ -1.000 H+ * log K a= -5.5000 b= 0.0 * * * Table 8.2 * * log K1 int = 5.50, value negated * * Estimated using LFER in Fig. 8.1 >AlHCO3 charge= 0 mole wt.= 87.9986 g 4 species in reaction -1.000 H2O 1.000 >AlOH 1.000 CO3-- 2.000 H+ log K a= -21.4800 b= 0.0 * Table 8.7 * log K1 int = 21.48, value negated * Estimated using LFER in Fig. 8.3 >AlCO3- charge= -1 mole wt.= 86.9907 g 4 species in reaction -1.000 H2O 1.000 >AlOH 1.000 CO3-- 1.000 H+ log K a= -15.9300 b= 0.0 * Table 8.7 * log K2 int = 15.93, value negated * Estimated using LFER in Fig. 8.4 * * >AlHSO3 * charge= 0 mole wt.= 108.0516 g * 4 species in reaction * -1.000 H2O 1.000 >AlOH 1.000 SO3-- * 2.000 H+ * log K a= -20.0700 b= 0.0 * * * Table 8.7 * * log K1 int = 20.07 value negated * * Estimated using LFER in Fig. 8.3 * * >AlSO3- * charge= -1 mole wt.= 107.0437 g * 4 species in reaction * -1.000 H2O 1.000 >AlOH 1.000 SO3-- * 1.000 H+ * log K a= -13.5000 b= 0.0 * * Table 8.7 * log K2 int = 13.50, value negated * Estimated using LFER in Fig. 8.4 >AlHSeO3 charge= 0 mole wt.= 154.9476 g 4 species in reaction -1.000 H2O 1.000 >AlOH 1.000 SeO3-- 2.000 H+ log K a= -19.4400 b= 0.0 * Table 8.7 * log K1 int = 19.44, value negated * Estimated using LFER in Fig. 8.3 >AlSeO3- charge= -1 mole wt.= 153.9397 g 4 species in reaction -1.000 H2O 1.000 >AlOH 1.000 SeO3-- 1.000 H+ log K a= -12.4000 b= 0.0 * Table 8.7 * log K2 int = 12.40, value negated * Estimated using LFER in Fig. 8.4 * * >AlHS2O3 * charge= 0 mole wt.= 140.1156 g * 4 species in reaction * -1.000 H2O 1.000 >AlOH 1.000 S2O3-- * 2.000 H+ * log K a= -11.9400 b= 0.0 * * * Table 8.7 * * log K1 int = 11.94, value negated * * Estimated using LFER in Fig. 8.3 * * >AlS2O3- * charge= -1 mole wt.= 139.1077 g * 4 species in reaction * -1.000 H2O 1.000 >AlOH 1.000 S2O3-- * 1.000 H+ * log K a= .5500 b= 0.0 * * * Table 8.7 * * log K2 int = -0.55, value negated * * Estimated using LFER in Fig. 8.4 * * >AlHWO4 * charge= 0 mole wt.= 275.8370 g * 4 species in reaction * -1.000 H2O 1.000 >AlOH 1.000 WO4-- * 2.000 H+ * log K a= -14.1500 b= 0.0 * * * Table 8.7 * * log K1 int = 14.15, value negated * * Estimated using LFER in Fig. 8.3 * * >AlWO4- * charge= -1 mole wt.= 274.8291 g * 4 species in reaction * -1.000 H2O 1.000 >AlOH 1.000 WO4-- * 1.000 H+ * log K a= -3.2600 b= 0.0 * * * Table 8.7 * * log K2 int = 3.26, value negated * * Estimated using LFER in Fig. 8.4 >AlH2VO4 charge= 0 mole wt.= 143.9363 g 4 species in reaction -1.000 H2O 1.000 >AlOH 1.000 VO4--- 3.000 H+ log K a= -28.5200 b= 0.0 * Table 8.7 * log K1 int = 28.52, value negated * Estimated using LFER in Fig. 8.3 >AlHVO4- charge= -1 mole wt.= 142.9284 g 4 species in reaction -1.000 H2O 1.000 >AlOH 1.000 VO4--- 2.000 H+ log K a= -23.4100 b= 0.0 * Table 8.7 * log K2 int = 23.41, value negated * Estimated using LFER in Fig. 8.4 * * >AlOH2SbO(OH)4 * charge= 0 mole wt.= 250.7740 g * 3 species in reaction * 1.000 >AlOH 1.000 SbO(OH)4- 1.000 H+ * log K a= -13.1600 b= 0.0 * * * Table 8.7 * * log K1 int = 13.16, value negated * * Estimated using LFER in Fig. 8.3 * * >AlOHSbO(OH)4- * charge= -1 mole wt.= 249.7660 g * 2 species in reaction * 1.000 >AlOH 1.000 SbO(OH)4- * log K a= -1.5600 b= 0.0 * * * Table 8.7 * * log K2 int = 1.56, value negated * * Estimated using LFER in Fig. 8.4 * * >AlOH2CNO * charge= 0 mole wt.= 87.0138 g * 3 species in reaction * 1.000 >AlOH 1.000 OCN- 1.000 H+ * log K a= -13.9900 b= 0.0 * * * Table 8.7 * * log K1 int = 13.99, value negated * * Estimated using LFER in Fig. 8.3 * * >AlOHCNO- * charge= -1 mole wt.= 86.0059 g * 2 species in reaction * 1.000 >AlOH 1.000 OCN- * log K a= -3.0000 b= 0.0 * * * Table 8.7 * * log K2 int = 3.00, value negated * * Estimated using LFER in Fig. 8.4 * * >AlOH2CN * charge= 0 mole wt.= 71.0144 g * 3 species in reaction * 1.000 >AlOH 1.000 CN- 1.000 H+ * log K a= -20.2600 b= 0.0 * * * Table 8.7 * * log K1 int = 20.26, value negated * * Estimated using LFER in Fig. 8.3 * * >AlOHCN- * charge= -1 mole wt.= 70.0065 g * 2 species in reaction * 1.000 >AlOH 1.000 CN- * log K a= -13.8200 b= 0.0 * * * Table 8.7 * * log K2 int = 13.82, value negated * * Estimated using LFER in Fig. 8.4 * * >AlOH2SCN * charge= 0 mole wt.= 103.0784 g * 3 species in reaction * 1.000 >AlOH 1.000 SCN- 1.000 H+ * log K a= -8.9900 b= 0.0 * * * Table 8.7 * * log K1 int = 8.99, value negated * * Estimated using LFER in Fig. 8.3 * * >AlOHSCN- * charge= -1 mole wt.= 102.0705 g * 2 species in reaction * 1.000 >AlOH 1.000 SCN- * log K a= 5.6500 b= 0.0 * * * Table 8.7 * * log K2 int = -5.65, value negated * * Estimated using LFER in Fig. 8.4 -end-