Density-functional-based molecular-dynamics simulations of molten salts.
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.
Hazebroucq
Sandrine
S
Laboratoire d'Electrochimie et de Chimie Analytique, Centre National de la Recherche Scientifique (CNRS) UMR-7575, Ecole Nationale Supérieure de Chimie de Paris, 11 rue Pierre et Marie Curie, F-75231 Paris Cedex 05, France.
Picard
Gérard S
GS
Adamo
Carlo
C
Heine
Thomas
T
Gemming
Sibylle
S
Seifert
Gotthard
G