From molten salts to room temperature ionic liquids: Simulation studies on chloroaluminate systems
Abstract
An interaction potential including chloride anion polarization effects, constructed from first-principles calculations, is used to examine the structure and transport properties of a series of chloroaluminate melts. A particular emphasis was given to the study of the equimolar mixture of aluminium chloride with 1-ethyl-3-methylimidazolium chloride, which forms a room temperature ionic liquid EMI-AlCl 4. The structure yielded by the classical simulations performed within the framework of the polarizable ion model is compared to the results obtained from entirely electronic structure-based simulations: An excellent agreement between the two flavors of molecular dynamics is observed. When changing the organic cation EMI+ by an inorganic cation with a smaller ionic radius (Li+, Na+, K+), the chloroaluminate speciation becomes more complex, with the formation of Al2Cl 7- in small amounts. The calculated transport properties (diffusion coefficients, electrical conductivity and viscosity) of EMI-AlCl4 are in good agreement with experimental data.
Keywords
Cite
@article{arxiv.1303.3878,
title = {From molten salts to room temperature ionic liquids: Simulation studies on chloroaluminate systems},
author = {Mathieu Salanne and Leonardo J. A. Siqueira and Ari P. Seitsonen and Paul A. Madden and Barbara Kirchner},
journal= {arXiv preprint arXiv:1303.3878},
year = {2013}
}