Thermodynamic Properties of Aqueous Species Calculated Using the HKF Model: How Do Different Thermodynamic and Electrostatic Models for Solvent Water Affect Calculated Aqueous Properties?

Figure 7

Differences in calculated water dissociation constants from values obtained with the empirical model of Bandura and Lvov [83] (BL06) and values obtained from using SV14, FE97, and JN91 electrostatic models for calculating the standard state properties of OH⁻. The Gibbs energy of H₂O was calculated using the IAPWS95 thermodynamic model. Full lines—differences between BL06 and the SV14 electrostatic model using the nonsolvation HKF parameters reported by Sverjensky et al. [9]. The remaining differences are obtained using the nonsolvation HKF parameters reported by Tanger and Helgeson [35]. Dashed lines—differences between BL06 and SV14. Dotted lines—between BL06 and FE97. Dashed-dotted lines—between BL06 and JN91.