Simulation of the structure and properties of room temperature molten salts 1-ethyl-3-methyl-imidazolium Chloride/Chloroaluminate
Molecular dynamics simulation method is used to study the EmimCl ionic liquid at the 300K.The density is obtained as 1.1744g/cm3 which agree well with the experimental value (1.186g/cm3) and the relative deviation is only 0.9%.The microstructure,dynamics,and physical chemical properties such as radial distribution functions,diffusion coefficients,viscosity,conductivity of room temperature molten salts EmimCl/AlCl3 with different molar fraction of AlCl3 are calculated.It is shown that the density and electrical 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.
Ionic liquids Imidazolium chloride/chloroaluminate Molecular dynamics simulation Physical and chemical properties
Guocai Tian Ding Wang Yadong Li
Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, 650093, Kunming, Yunnan, China
国际会议
厦门
英文
547-550
2012-01-04(万方平台首次上网日期,不代表论文的发表时间)