Abstract
Alkali metal halide solutions in 1,4-dioxane–water mixtures are investigated in the framework of Monte Carlo simulations on the molecular Born–Oppenheimer level with classical interaction site models (ISM). The SPC/E model is used for water, and we propose an ISM for 1,4-dioxane. Ion interaction parameters are taken from literature. The structure of the solvent mixture as well as solvation and association of ions are studied in detail. Preferential and selective solvation is shown in the solvation shell of sodium and chloride ions.
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