Car–Parrinello molecular dynamics simulations of Na+ solvation in water, methanol and ethanol

Car–Parrinello molecular dynamics simulations have been performed on Na+ in water, methanol and ethanol. The structure of the first solvation shell around the Na+ is in a good agreement with the experimental data. It has been found the Na+ has a coordination number (5.13) in water greater than that in methanol and ethanol. However, the decay of orientational correlations for solvation shell methanol and ethanol molecules shows slower relaxation compared to that of bulk. Translational dynamics of Na+ in these systems is affected in a small degree by molecular size. It produces a significant difference on their relative relevance bands.