Molecular Dynamics Simulation of Effects of NH₄Cl on the Properties of Lewis Acidic 1-Ethyl-3-Methyl-Imidazolium Chloride/Chloroaluminate Molten Salts

Abstract

Molecular dynamics simulation method is used to study the effect of NH4Cl on the properties of Lewis acidic 1-ethyl-3-methyl-imidazolium chloride/chloroaluminate molten salts (molar ratio1:2) at the 300K. The dynamics and physical chemical properties such as diffusion coefficients, viscosity, conductivity of Lewis acidic [EmiCl/AlCl3(molar ratio1:2) with different molar fraction of NH4Cl are calculated. It is shown that the density increases firstly and reduces afterward, the conductivity decreases and viscosity increases with increasing of NH4Cl content. The self-diffusion coefficient of [Emi+, NH4+, Cl-and AlCl3reduces, and the trend to AlCl3self-diffusion is the most obvious.