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.
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