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

Abstract

A molecular dynamics simulation of a 0.28 molar aqueous AlCl3 solution was performed with the flexible Bopp, Jancsó, and Heinzinger (BJH) model for water and a newly developed three-body potential for Al3+–(H2O)2 interactions derived from ab initio calculations. The simulations extended over 25 ps at an average temperature of 300 K. The structural properties of the solution are discussed on the basis of radial distribution functions and the orientation of the water molecules. Dynamical properties and OH frequency shifts were calculated from autocorrelation functions for the hydration shells of the ions. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 80: 892–906, 2000