Computer simulations of aqueous electrolyte solutions

Abstract

This review concentrates mainly on the structural and dynamical properties of aqueous electrolyte solutions derived from MD simulations with the ST2 and an improved Central Force model for water. The ion-water pair potentials are either calculated by modelling the ions as Lennard-Jones spheres with an elementary charge at the center or based on ab initio calculations. The concentrations ranged from 0.55 to 2.2 molal with 200 water molecules in the basic periodic cube. The simulations extended over 10 ps.The structural properties of the solutions are discussed on the basis of radial distribution functions, the orientation of the water molecules and their geometrical arrangement in the hydration shells of the ions. The dynamical properties are calculated from various autocorrelation functions. Results are presented for the influence of the ions on self-diffusion coefficients, hindered translations, librations and internal vibrations of the water molecules.