Ab initio Molecular Dynamics Simulations of Aluminum Ion Solvation in Water Clusters

	MSM 2000 Technical Proceedings of the 2000 International Conference on Modeling and Simulation of Microsystems Chapter 3: Computational Materials
	Ab initio Molecular Dynamics Simulations of Aluminum Ion Solvation in Water Clusters
Authors:	M.I. Lubin, E.J. Bylaska and J.H. Weare
Affilation:	University of California, US
Pages:	91 - 94
Keywords:	ab initio, molecular dynamics, atomic level simulations, quantum mechanics, density functional theory
Abstract:	The results of ab initio molecular dynamics simulations of the solvation of Al3+ and its hdrolyzation products in water clusters are reported. Al3+ ions in water clusters (6
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ISBN:	0-9666135-7-0
Pages:	741
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