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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

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

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Author(s):
Salanne, Mathieu [1] ; Siqueira, Leonardo J. A. [2] ; Seitsonen, Ari P. [3] ; Madden, Paul A. [4] ; Kirchner, Barbara [5]
Total Authors: 5
Affiliation:
[1] UPMC Univ Paris 06, CNRS, ESPCI, PECSA, UMR 7195, F-75005 Paris - France
[2] Univ Fed Sao Paulo, Lab Mat Hibridos, BR-04024002 Sao Paulo - Brazil
[3] Univ Zurich, Inst Phys Chem, CH-8057 Zurich - Switzerland
[4] Univ Oxford, Dept Mat, Oxford OX1 3PH - England
[5] Univ Leipzig, Wilhelm Ostwald Inst Phys & Theoret Chem, D-04103 Leipzig - Germany
Total Affiliations: 5
Document type: Journal article
Source: FARADAY DISCUSSIONS; v. 154, p. 171-188, 2012.
Web of Science Citations: 34
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. (AU)

FAPESP's process: 08/08670-7 - Molecular dynamics of hybrid ionic materials for lithium battery
Grantee:Leonardo José Amaral de Siqueira
Support type: Research Grants - Young Investigators Grants