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Many-body potentials for aqueous Li+, Na+, Mg2+, and Al3+: Comparison of effective three-body potentials and polarizable models
KTH, Superseded Departments, Biotechnology.
2004 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 120, no 10, 4829-4843 p.Article, review/survey (Refereed) Published
Abstract [en]

Many-body potentials for the aqueous Li+, Na+, Mg2+, and Al3+ ions have been constructed from ab initio cluster calculations. Pure pair, effective pair, effective three-body, and effective polarizable models were created and used in subsequent molecular dynamics simulations. The structures of the first and second solvation shells were studied using radial distribution functions and angular-radial distribution functions. The effective three-body and polarizable potentials yield similar first-shell structures, while the contraction of the O-O distances between the first and second solvation shells is more pronounced with the polarizable potentials. The definition of the tilt angle of the water molecules around the ions is discussed. When a proper definition is used, it is found that for Li+, Mg2+, and Al3+ the water molecules prefer a trigonal orientation, but for Na+ a tetrahedral orientation (ion in lone-pair direction) is preferred. The self-diffusion coefficients for the water molecules and the ions were calculated; the ionic values follow the order obtained from experiment, although the simulated absolute values are smaller than experiment for Mg2+ and Al3+.

Place, publisher, year, edition, pages
2004. Vol. 120, no 10, 4829-4843 p.
Keyword [en]
molecular-dynamics simulation, density-functional theory, electronic-structure system, effective pair potentials, ion-water interactions, oppenheimer ab-initio, gaussian-basis sets, liquid water, monte-carlo, orbital methods
URN: urn:nbn:se:kth:diva-23217ISI: 000189355800031OAI: diva2:341915
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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