ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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., A2X−7 and A3X−10) that were present in the simulated MAX4 melt with nonpolarizable X anions decreased when polarization was introduced.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.454541
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