会议专题

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

the 2012 International Conference on Frontiers of Advanced Materials and Engineering Technology (2012年先进材料与工程技术国际会议(FAMET 2012))

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)