A Molecular Dynamics Study of Aqueous Solutions
Open Access
- 1 May 1976
- journal article
- Published by Walter de Gruyter GmbH in Zeitschrift für Naturforschung A
- Vol. 31 (5) , 476-481
- https://doi.org/10.1515/zna-1976-0509
Abstract
Results of a molecular dynamics study of a 0.55 molal aqueous NaCl solution are reported. The basic periodic box contained 200 water molecules, 2 sodium ions and 2 chloride ions. The calculated properties of this solution are compared with those obtained previously for a 2.2 molal NaCl solution. The formation of second hydration shells, an increase of the number of water molecules in the first hydration shells, and a release of internal pressure are the main changes connected with a decrease of the concentration.Keywords
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