Simulation of the properties of 1-ethyl-3-methyl- imidazolium Chloride/Chloroaluminate ionic liquids: Concentration and temperature dependence
Influences of the molar fractions of AlCl3 and temperature on room temperature molten salts 1-ethyl-3-methyl-imidazolium Chloride /Chloroaluminate EmimCl/AlCl3 are studied by molecular dynamics simulation. The physical and chemical properties such as density, diffusion coefficients, viscosity, conductivity of EmimCl/AlCl3 with different molar fraction of AlCl3 are calculated. The density is obtained as 1.1744g/cm3 for EmimCl, 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.
Ionic liquids Imidazolium chloride/chloroaluminate Molecular dynamics simulation Physical and chemical properties
TIAN GuoCai WANG Ding LI YaDong
Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology,650093 Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, 65009
国际会议
沈阳
英文
249-252
2011-11-22（万方平台首次上网日期，不代表论文的发表时间）