The Behavior of Benzene Confined in Single Wall Carbon Nanotube

TL;DR

This study uses molecular dynamics simulations to explore how benzene molecules behave when confined inside a single wall carbon nanotube, revealing their structural organization, orientation, and diffusion properties.

Contribution

It provides detailed insights into the local structure, orientation, and diffusion of benzene in nanotubes, a novel investigation of molecular behavior under nanoscale confinement.

Findings

Benzene molecules tend to cluster in the middle of the nanotube.

Molecules near the wall show deviations from planarity.

Diffusion of benzene in the nanotube is very limited.

Abstract

We present the molecular dynamics study of benzene molecules confined into the single wall carbon nanotube. The local structure and orientational ordering of benzene molecules are investigated. It is found that the molecules mostly group in the middle distance from the axe of the tube to the wall. The molecules located in the vicinity of the wall demonstrate some deviation from planar shape. There is a tilted orientational ordering of the molecules which depends on the location of the molecule. It is shown that the diffusion coefficient of the benzene molecules is very small at the conditions we report here.