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Volume 154, 2012
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From molten salts to room temperature ionic liquids: Simulation studies on chloroaluminate systems

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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+–AlCl4. 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 Al2Cl7 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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Publication details

The article was received on 01 Apr 2011, accepted on 03 Jun 2011 and first published on 14 Jul 2011


Article type: Paper
DOI: 10.1039/C1FD00053E
Faraday Discuss., 2012,154, 171-188

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    From molten salts to room temperature ionic liquids: Simulation studies on chloroaluminate systems

    M. Salanne, L. J. A. Siqueira, A. P. Seitsonen, P. A. Madden and B. Kirchner, Faraday Discuss., 2012, 154, 171
    DOI: 10.1039/C1FD00053E

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