Abstract
Molecular dynamics (MD) simulations have been performed for methanol-water solutions of NaCl and NaI to examine a possible effect of ions on the structure of the bulk solvent. Radial distribution functions (RDF), running integration numbers and residence times in the co-ordination shells of solvent molecules in the bulk of the electrolyte solutions have been compared with those obtained for the corresponding binary solvents. In the analysis a distinction was made between like- and unlike-neighbours of solvent molecules. No effect from the presence of ions on the position of the first peak of the RDFs has been found but their heights depend on either the methanol content or the salt addition. A linear dependence of the co-ordination numbers of solvent molecules on x M has been found. An effect of sodium halides on the bulk solvent is only observed at a methanol mole fraction x M = 0.1.
Published Version
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