Molecular dynamics simulation of an aqueous aluminium(III) chloride solution with three-body interactions

A molecular dynamics simulation of a 0.28 molar aqueous AlCl3 solution was performed with the flexible Bopp, Jancso, and Heinzinger (BJH) model for wa ter and a newly developed three-body potential for Al3+-(H2O)(2) interactio ns derived from ab initio calculations. The simulations extended over 25 ps at an average temperature of 300 K. The structural properties of the solut ion are discussed on the basis of radial distribution functions and the ori entation of the water molecules. Dynamical properties and OH frequency shif ts were calculated from autocorrelation functions for the hydration shells of the ions. (C) 2000 John Wiley & Sons, Inc.