Molecular dynamics computer simulations of solvation in hydrogen bonded systems

Abstract

This review first discusses briefly some of the various models used in large scale computer simulations of water and aqueous systems. The radial pair distribution functions describing the structures of the hydration shells of divalent ions, as determined from MD simulations of 1.1m solutions of the chloride salts, are then presented. The ion-water potentials for these studies were determined by quantum mechanical ab initio calculations. Then a few typical structural results for non-isotropic systems, such as an aqueous solution near a metal surface or a solvated ion inside a transmembrane channel, are presented. The final sections focus on dynamical results. After a few remarks about correlation functions, the influence of solvated ions on the translational, rotational and vibrational motions of the water molecules are studied. Finally the O-H vibrations in liquid methanol are discussed. © 1987 IUPAC