화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.114, No.2, 877-881, 2010
Structure and Transport Properties of the LiPF6 Doped 1-Ethyl-2,3-dimethyl-imidazolium Hexaftuorophosphate Ionic Liquids: A Molecular Dynamics Study
Molecular dynamics simulations have been performed on 1-ethyl-2,3-dimethyl-imidazolium hexafluorophosphate (EMMIPF6) ionic liquids (ILs) doped with different molar ratios of LiPF6 at 523.15 K and 1 bar. Ionic conductivity, self-diffusion coefficients, density, and viscosity predicted by MD simulations were found to be in good agreement with previous studies. Structural analysis shows that the Li+ cation is strongly coordinated by the F atom of the PF6- anion, and the number of F atoms coordinated with a Li+ cation in the first solvation shell is about six for all molar ratios of LiPF6/EMMIPF6 0.05, 0.15, 0.30, and 0.50. The coordination number of the PF6- anion within the first solvation shell of Li+ cation is about four, which tends to increase slightly when the salt concentration is increased. The two-dimensional radial-angular distribution study shows that the Li+-PF6- complex tends to form the C-2 nu conformation at low salt concentration, whereas C-4 nu conformation becomes important at higher salt concentration. It is found that the aggregation of Li+-PF6-complexes occurs in all four molar ratios, whereas ionic conductivity decreases and viscosity increases at higher salt concentration. The residence time Correlation of PF6- within the first solvation shell of Li+ shows a strong memory effect. The Li+-hopping function further shows that the hopping of Li+ is strongly affected by its environment with different exchange rates of,the PF6- anions for the structure diffusion, and the system of 0.5 LiPF6/EMMIPF6 molar ratio has the slowest hopping rate.