Simulation of the Properties of 1-Ethyl-3-Methyl-Imidazolium Chloride/Chloroaluminate Ionic Liquids: Concentration and Temperature Dependence

Abstract:

Influences of the molar fractions of AlCl₃ and temperature on room temperature molten salts 1-ethyl-3-methyl-imidazolium Chloride /Chloroaluminate [Emim]Cl/AlCl₃ are studied by molecular dynamics simulation. The physical and chemical properties such as density, diffusion coefficients, viscosity, conductivity of [Emim]Cl/AlCl₃ with different molar fraction of AlCl₃ are calculated. The density is obtained as 1.1744g/cm³ for [Emim]Cl, which agree well with the experimental value (1.186g/cm³ ). It was shown that the density and 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. It is shown that the conductivity, the self-diffusion coefficient of particles all increase, and the changes of AlCl₃ is the biggest with the increasing of temperature, whereas the density and viscosity reduce.

• Periodical: Advanced Materials Research (Volumes 457-458)
• Pages: 249-252
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.457-458.249
• 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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