Molecular dynamics study of ionic liquid confined in silicon nanopore


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Abstract

Molecular dynamics simulations was carried to investigate the structure and dynamics of [BMIM][PF6] ionic liquid (IL) confined inside a slit-like silicon nanopore with pore size of 5.5 nm. It is clearly shown that the mass and number densities of the confined ILs are oscillatory, high density layers are also formed in the vicinity of the silicon surface, which indicates the existence of solid-like high density IL layers. The orientational investigation shows that the imidazolium ring of [BMIM] cation lies preferentially flat on the surface of the silicon pore walls. Furthermore, the mean squared displacement (MSD) calculation indicates that the dynamics of confined ILs are significantly slower than those observed in bulk systems. Our results suggest that the interactions between the pore walls and the ILs can strongly affect the structural and dynamical properties of the confined ILs.

About the authors

Y. S. Liu

Xuzhou Institute of Technology

Email: kkk7802@126.com
China, Xuzhou, 221018

M. L. Sha

Department of Chemistry and Chemical Engineering

Author for correspondence.
Email: kkk7802@126.com
China, Hefei, 230061

K. Y. Cai

Xuzhou Institute of Technology

Email: kkk7802@126.com
China, Xuzhou, 221018

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