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

Journal article

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.

Authors: Salanne, M; Siqueira, L; Seitsonen, A; Madden, P; Kirchner, B

• Publication status: Published
• Journal: Faraday discussions
• Volume: 154
• Pages: 171-471
• Publication date: 2012-01-01
• DOI: 10.1039/c1fd00053e
• EISSN: 1364-5498
• ISSN: 1359-6640
• Language: English
• Keywords: Salts; Ionic Liquids; Aluminum; Temperature; Molecular Dynamics Simulation; Organometallic Compounds