A Molecular Dynamics Study of Aqueous Solutions I. First Results for LiCl in H2O
Open Access
- 1 August 1974
- journal article
- Published by Walter de Gruyter GmbH in Zeitschrift für Naturforschung A
- Vol. 29 (8) , 1164-1171
- https://doi.org/10.1515/zna-1974-0809
Abstract
First results of a molecular dynamics study of an aqueous LiCl solution are reported. The system investigated consisted of 216 particles, 198 water molecules, 9 lithium ions, and 9 chloride ions. The calculations lead to fair agreement with the static properties of the first hydration shells of the ions as derived from X-ray and neutron diffraction studies, and with kinetic properties as derived from NMR measurements. A model for the motion of the water molecules in the first hydration sphere of Li+ is tentatively proposed.Keywords
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