Molecular Dynamic Study of the Behavior of Confined [BMIM][PF6] Ionic Liquids: Pore Size Dependence

Аннотация

This work aimed to investigate the structural and dynamical properties of ionic liquid (IL) 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF₆]) confined between two parallel and flat Au sheets. Thus, molecular dynamic (MD) simulations were performed for different pore sizes including 1.2, 2.0, and 3.0 nm at 300 K. The results showed that the behavior of confined ILs are totally depart from the bulk ones. Further, it is should be noted that, these differences greatly depended on the pore size. Our results suggest that the interactions between Au pore walls and the ILs are obviously strengthened by the decrease of the pore sizes.