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

Table 1

The water thermodynamic and electrostatic models investigated in this study and their recommended applicability range (based on the temperature and pressure conditions of the experimental data used for the model parameterization and the estimated accuracy of the extrapolation beyond the conditions of the experiments evaluated by the authors of the model). Water dissociation constant model used for comparisons.

Model	Relation	Applicability range
		Temperature (°C)	Pressure (kbar)
Thermodynamic models
HGK84—Haar, Gallagher, and Kell (1984)		0—1000	0—5
IAPWS95—Wagner and Pruß (2002)		−22—1000	0—10
ZD05—Zhang and Duan (2005)		0—2000	1—300
Electrostatic models
JN91—Johnson and Norton (1991)		0—1000	1—5
FE97—Fernandez et al. (1997)		−35—600	0—12
SV14—Sverjensky et al. (2014)		100—1200	1—60
Water dissociation constant model			Density (g/cm^3)
BL06—Bandura and Lvov (2006)		0—800	0—1.2

: Helmholtz free energy function; temperature; water density; compressibility factor; : water molar volume; pressure; water dielectric constant; Kirkwood -factor; water dissociation constant.