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From molten salts to room temperature ionic liquids: Simulation studies on chloroaluminate systems
- Source :
- Faraday Discussions 154 (2011) 171-188
- Publication Year :
- 2013
-
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.
- Subjects :
- Condensed Matter - Materials Science
Physics - Chemical Physics
Subjects
Details
- Database :
- arXiv
- Journal :
- Faraday Discussions 154 (2011) 171-188
- Publication Type :
- Report
- Accession number :
- edsarx.1303.3878
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1039/C1FD00053E