Abstract
The goals of the research program have evolved into the following: Molecular simulation of phase equilibria in aqueous and mixed solvent electrolyte solutions; molecular simulation of solvation and structure in supercritical aqueous systems; extension of experimental database on mixed solvent electrolytes; analysis of the thermodynamic properties of mixed solvent electrolyte solutions and mixed electrolyte solutions using fluctuation solution theory; development of analytic expressions for thermodynamic properties of mixed solvent electrolyte solutions using analytically solved integral equation approximations; and fundamental modeling of mixed solvent electrolytes using numerically solved integral equation approximation theories. We report and evaluate our progress during the period of the grant in light of these six goals in detail in this paper.
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