Fitting the pair potentials for molten salts: A review in brief

Dmitry O. Zakiryanov


In vitro and in silico studies should supplement each other in order to obtain reliable and comprehensive data on physicochemical properties of molten salts. To attain the aim, the appropriate simulation technique is needed. Because of the computational speed that classical molecular dynamics could deliver, this method is often the most suitable for calculation of the transport properties. The accuracy of calculation is to a high degree depending on parameters of the potential. In this paper, we review the basics of the pair potential fitting procedure. As an example, a molten lithium chloride is considered. The comparison of different pair potentials in terms of potential energy and per-atomic forces is performed, with the reference data were obtained by means of the density functional theory. Among the macroscopic properties, the melting temperature and viscosity are calculated.



moten salt; simulations; molecular dynamics; pair potential; thermochemical properties

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DOI: https://doi.org/10.15826/elmattech.2023.2.010

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