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 AlCl3and temperature on room temperature molten salts 1-ethyl-3-methyl-imidazolium Chloride /Chloroaluminate [Emim]Cl/AlCl3are studied by molecular dynamics simulation. The physical and chemical properties such as density, diffusion coefficients, viscosity, conductivity of [Emim]Cl/AlCl3with different molar fraction of AlCl3are calculated. The density is obtained as 1.1744g/cm3for [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 AlCl3increases and the changes of self-diffusion coefficient of AlCl3is 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 AlCl3is the biggest with the increasing of temperature, whereas the density and viscosity reduce.