期刊
FARADAY DISCUSSIONS
卷 154, 期 -, 页码 171-188出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1fd00053e
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资金
- FAPESP [08/08670-7]
- Federal University of Sao Paulo
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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