Abstract
The solvation of alkali and halide ions in acetonitrile and acetone has been investigated via the molecular Ornstein–Zernike theory using the hypernetted chain approximation. Theoretical Gibbs solvation energies and solvation numbers are compared with experiments and numerical simulations. The calculated single-ion solvation energies are used to check the hypotheses serving to split-up the measured solvation energies of salts into their single-ion components. The solvation structure around the ions is discussed in detail and shown to be strongly influenced by the solvent–solvent spatial correlations. The calculated interionic potentials of mean force are presented and used to compute ion-ion association constants which are compared with experiment. The influence of the Lennard-Jones parameters of the ions upon the calculated properties is emphasized.
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