title: 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+ -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.affiliation: UPMC Univ Paris 06, CNRS, ESPCI, UMR 7195, PECSA, F-75005 Paris, France. mathieu.salanne@upmc.fr
authors.forename: Mathieu
authors.initials: M
authors.lastname: Salanne
authors.forename: Leonardo J A
authors.initials: LJ
authors.lastname: Siqueira
authors.forename: Ari P
authors.initials: AP
authors.lastname: Seitsonen
authors.forename: Paul A
authors.initials: PA
authors.lastname: Madden
authors.forename: Barbara
authors.initials: B
authors.lastname: Kirchner
mesh_terms: D000535:Aluminum / Q000737:chemistry*; D052578:Ionic Liquids / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D009942:Organometallic Compounds / Q000737:chemistry*; D012492:Salts / Q000737:chemistry; D013696:Temperature
chemical_list: D052578:Ionic Liquids; D009942:Organometallic Compounds; D012492:Salts; D000535:Aluminum