The structure of aqueous electrolyte solutions as derived from md (molecular dynamics) simulations

Abstract

This review concentrates on the structural 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 range from 0.55 to 13.9 molal with 200 water molecules in the basic periodic cube. The simulations extended over about 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. © 1985 IUPAC