A Molecular Dynamics Study of Aqueous Solutions II. Cesium Chloride in H2O
Open Access
- 1 July 1975
- journal article
- Published by Walter de Gruyter GmbH in Zeitschrift für Naturforschung A
- Vol. 30 (6-7) , 789-796
- https://doi.org/10.1515/zna-1975-6-711
Abstract
Results of a molecular dynamics study of an aqueous CsCl solution are reported. The system consisted of 216 particles, 200 water molecules, 8 cesium ions and 8 chloride ions and was run over 8000 time steps equivalent of 9 · 10-13 sec. On the basis of radial pair correlation functions, average potential energy of the water molecules and pair interaction energy distribution the static properties of the first hydration shells of the ions are discussed in detail. The self diffusion coefficient for the water molecules is calculated and compared with NMR measurement as well as with molecular dynamics calculations for pure water at elevated temperatures and pressures.Keywords
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