Dynamics of graphene nanoribbon with carbon nanotubes coexisting with [Bmim][Cl] molecules

Abstract

Molecular dynamics simulations have been performed to investigate the dynamics of graphene nanoribbon (GNR) on single-walled carbon nanotubes (SWNTs) coexisting with 1-butyl-3-methylimidazolium chloride ([Bmim][Cl]). The results indicate that in the wrapping and encapsulating processes when GNR interacts with SWNT, [Bmim][Cl] has an extremely different dynamics, showing an interesting dependence on tube size. Two GNRs can easily bring the [Bmim][Cl] into the hollow area of the formed double helix in the SWNT. The sequence of the interaction between these substances is E GNR-SWNT > E GNR-[Bmim][Cl] > E [Bmim][Cl]-SWNT. A high temperature will hinder the wrapping dynamics behavior of the GNR and even militate against the insertion dynamics of [Bmim][Cl]. The [Bmim][Cl] has nearly no effect on the dynamics of GNR on SWNT. Furthermore, the GNR can transport [Bmim][Cl] in the SWNT by expelling them. The proposed discoveries eventually provide a powerful way to fabricate nanoscale materials and devices and eventually tune their properties.