A series of molecular dynamics simulations have been performed to study the solvation shell of Na+ and Cl- ions in acetonitrile. Both structural and dynamic properties including reorientational and residence times, velocity autocorrelation functions, self-diffusion coefficients and spectral densities have been analysed. The present results are compared with those obtained in earlier studies of single ions in water and methanol.
Guardia, E.; Pinzón, R. On the solvation shell of Na+ and Cl- ions in acetonitrile: a computer simulation study. "Journal of molecular liquids", Abril 2000, vol. 85, núm. 1-2, p. 33-44.