A Molecular Dynamics Study of Aqueous Solutions I. First Results for LiCl in H2O

Abstract

First results of a molecular dynamics study of an aqueous LiCl solution are reported. The system investigated consisted of 216 particles, 198 water molecules, 9 lithium ions, and 9 chloride ions. The calculations lead to fair agreement with the static properties of the first hydration shells of the ions as derived from X-ray and neutron diffraction studies, and with kinetic properties as derived from NMR measurements. A model for the motion of the water molecules in the first hydration sphere of Li⁺ is tentatively proposed.