A statistical associating fluid theory for electrolyte solutions (SAFT-VRE)

Author： Gil-Villegas A. Galindo A. Jackson G.

ISSN： 1362-3028

Source： Molecular Physics, Vol.99, Iss.6, 2001-03, pp. : 531-546

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Abstract

A general theory for electrolyte solutions is examined within the framework of the statistical associating fluid theory for potentials of variable range (SAFT-VR). A first extension of the theory (SAFT-VRE) has already been used to describe the thermodynamics and phase equilibria of aqueous solutions of alkali-halide salts [GALINDO,A.,GIL-VILLEGAS,A.,JACKSON, G. and BURGESS, A. N., 1999, J. phys. Chem. , 103, 10272]. The approach incorporates separate contributions describing the monomer, associating and ionic interactions. In the spirit of the SAFT-VR approach the monomer contribution is written as a high-temperature perturbation expansion up to second order; the separate effects of solvent-solvent, solvent-ion and ion-ion interactions on the phase equilibria are studied. Water is taken to be the solvent throughout the study, with the same four-site model and parameters as in the previous work. The association contribution is essential to account for the hydrogen bonding interactions present in water. The effects of ion pairing and solvent-ion association are also examined. For the ionic contribution several levels of approximation are discussed. The effect of the different molecular parameters on the phase behaviour of a model aqueous solution is examined for the different choices.