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Journal Articles Faraday Discussions Year : 2011

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.
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Dates and versions

hal-00800521 , version 1 (13-03-2013)

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Mathieu Salanne, Leonardo J. A. Siqueira, Ari P. Seitsonen, Paul A. Madden, Barbara Kirchner. From molten salts to room temperature ionic liquids: Simulation studies on chloroaluminate systems. Faraday Discussions, 2011, 154, pp.171-188. ⟨10.1039/C1FD00053E⟩. ⟨hal-00800521⟩
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