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Simulation of the Structure and Properties of Room Temperature Molten Salts 1-Ethyl-3-Methyl-Imidazolium Chloride/Chloroaluminate

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Abstract:

Molecular dynamics simulation method is used to study the [Emim]Cl ionic liquid at the 300K. The density is obtained as 1.1744g/cm3 which agree well with the experimental value (1.186g/cm3) and the relative deviation is only 0.9%. The microstructure, dynamics, and physical chemical properties such as radial distribution functions, diffusion coefficients, viscosity, conductivity of room temperature molten salts [Emim]Cl/AlCl3 with different molar fraction of AlCl3 are calculated. It is shown that the density and electrical conductivity increase, whereas the viscosity decreases with the increasing of molar fraction of AlCl3. The self-diffusion coefficients of [Emim]+, Cl- and AlCl3 increases and the changes of self-diffusion coefficient of AlCl3 is the biggest as to molar fraction increase.

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Periodical:

Advanced Materials Research (Volumes 430-432)

Pages:

547-550

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.430-432.547

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Online since:

January 2012

Authors:

Guo Cai Tian, Ding Wang, Ya Dong Li

Keywords:

Chemical Properties, Imidazolium Chloride/Chloroaluminate, Ionic Liquid (IL), Molecular Dynamics (MD) Simulation, Physical Properties

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© 2012 Trans Tech Publications Ltd. All Rights Reserved

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