Molecular dynamics studies of complexing in binary molten salts with polarizable anions: MAX4

Marie Louise Saboungi, A. Rahman, J W Halley, M. Blander

Research output: Contribution to journalArticlepeer-review

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Abstract

Anion polarizations have been introduced in a molecular dynamics simulation of a complexing ionic liquid MAX4 similar to tetrachloroaluminates. The influence of the polarizability on the structure of the melt has been deduced from the radial distribution functions, the numbers of nearest and next nearest neighbor pairs, the distribution of coordination numbers, and the angular distribution of various triplets. Surprisingly, A2X6 molecular species, similar to those postulated to exist in acid haloaluminate melts, were detected in our simulated "neutral" melt. The stability of other species (e.g., A2X7- and A 3X10-) that were present in the simulated MAX4 melt with nonpolarizable X anions decreased when polarization was introduced.

Original languageEnglish (US)
Pages (from-to)5818-5823
Number of pages6
JournalThe Journal of Chemical Physics
Volume88
Issue number9
DOIs
StatePublished - Jan 1 1988

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