Modelling of interactions in solutions: alkali halides in DMSO

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Abstract
A model of solutions of alkali halides in DMSO is developed. Each ion is described by a radius, a charge, a polarizability, and an exponential repulsion parameter. Each molecule is described by a polarizability, charges, 6-12 energy parameters, and 6-12 distance parameters centered on each of the 10 atoms in the molecule. The model is applied to calculate (i) the vaporization energy of solvent molecules, (ii) single ion solvation energies and configurations of the solvating molecules, and (iii) the energy as a function of reaction coordinate for the formation of an ion pair. The energies and configurations are obtained by allowing the systems to relax to minimum energy configurations by allowing motion of the molecules. The results of (i) give a vaporization energy 60% of the experimental. The results of (ii) give solvation energies in reasonable agreement with the experimental, and configurations which are reasonable from the point of view of mobilities of ions. The results of (iii) show the presence of a distinct solvent separated ion pair which actually has an energy lower than the contact ion pair. Advantages and problems involved in using this approach to model solutions are discussed.

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