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 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.

Nyckelord

MD simulation

hydration

aluminium chloride solution

AlCl3(aq)

three-body potential

intramolecular vibrational frequencies

aqueous solution

hydration number

ion-water interactions

liquid water

potential functions

alcl3 solutions

hydration

hcl

oh

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ref (ämneskategori)

art (ämneskategori)