Density-functional-based molecular-dynamics simulations of molten salts

Sandrine Hazebroucq, Ǵrard S. Picard, Carlo Adamo, Thomas Heine, Sibylle Gemming, Gotthard Seifert

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Abstract

The physicochemical properties of two molten salts, namely, KCl and NaCl, have been studied with a molecular-dynamics approach using a density-functional-based tight-binding (DFTB) model. The obtained results have been compared with a number of previously reported simulations, carried out on smaller systems and using classical force-field techniques. A good agreement has been found for both structural parameters and macroscopic properties, such as self-diffusion coefficients. Furthermore, our DFTB results are very close to the available experimental data. From a more general point of view, our results demonstrate the applicability of DFTB as an efficient tool in the modeling of melts. At the same time, the quality of the obtained results supports the use of this as a reliable alternative to the more expensive ab initio dynamics approaches, if accurate parameters are provided.

Original languageEnglish
Article number134510
JournalJournal of Chemical Physics
Volume123
Issue number13
DOIs
Publication statusPublished - 2005 Oct 3

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All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Hazebroucq, S., Picard, Ǵ. S., Adamo, C., Heine, T., Gemming, S., & Seifert, G. (2005). Density-functional-based molecular-dynamics simulations of molten salts. Journal of Chemical Physics, 123(13), [134510]. https://doi.org/10.1063/1.2038888