A Molecular Dynamics Study of the Structure of an LiCl · 4 H2O Solution
Open Access
- 1 February 1985
- journal article
- Published by Walter de Gruyter GmbH in Zeitschrift für Naturforschung A
- Vol. 40 (2) , 116-125
- https://doi.org/10.1515/zna-1985-0203
Abstract
A study of the structure of a 13.9molal aqueous LiCl solution has been performed by MD simulation. An improved central force model was used for water. The ion-water interactions were derived from ab initio calculations, while the ion-ion interactions were described by charged Lennard-Jones spheres. The structure function obtained from the simulation agrees reasonably well with that of X-ray diffraction. The number of first neighbour water molecules around an Li+ is estimated to be about 5, as compared with a coordination number of about 4 derived from X-ray measurements. A small amount of contact ion pairs is suggested to exist. The O - H distance is increased by about 0.014 Å relative to pure water, resulting in a red shift of the O - H stretching frequency of about 300 cm-1.Keywords
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