A semi-empirical theory of molten salts

Raghurama, G and Narayan, R and Ramaseshan, S (1985) A semi-empirical theory of molten salts. In: Journal Of Physics C-Solid State Physics, 18 (12). pp. 2401-2409.

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Abstract

A semi-empirical model is presented for describing the interionic interactions in molten salts using the experimentally available structure data. An extension of Bertaut's method of non-overlapping charges is used to estimate the electrostatic interaction energy in ionic melts. It is shown, in agreement with earlier computer simulation studies, that this energy increases when an ionic salt melts. The repulsion between ions is described using a compressible ion theory which uses structure-independent parameters. The van der Waals interactions and the thermal free energy are also included in the total energy, which is minimised with respect to isostructural volume variations to calculate the equilibrium density. Detailed results are presented for three molten systems, NaCl, CaCl2 and ZnCl2, and are shown to be in satisfactory agreement with experiments. With reliable structural data now being reported for several other molten salts, the present study gains relevance.

Item Type:	Journal Article
Publication:	Journal Of Physics C-Solid State Physics
Publisher:	IOP Publishing Ltd
Additional Information:	copyright of this article belongs to IOP Publishing Ltd.
Department/Centre:	Division of Physical & Mathematical Sciences > Physics
Date Deposited:	27 Jan 2010 10:14
Last Modified:	19 Sep 2010 05:44
URI:	http://eprints.iisc.ac.in/id/eprint/23107

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