How can encapsulated C60 fullerenes escape from a carbon nanotube? A molecular dynamics simulation answer

Abstract

This work aim is to determine how a C60 fullerene, encapsulated into a (10,10) carbon nanotube, can be ballistically expelled from it by using a colliding capsule. Initially, the C60 fullerene is positioned at rest inside the nanotube. The capsule, also starting from rest but outside of the nanotube, is put in a position such that it can be trapped towards the interior of the nanotube by attraction forces between their atoms. The energy gain associated to the capsule penetration is kinetic energy, giving rise to a high velocity for it. When the capsule reaches the C60 fullerene, it transfers energy to it in an amount that enables the fullerene to escape from the nanotube. The mechanical behavior was simulated by classical molecular dynamics. The intermolecular interactions are described by a van der Waals potential while the intramolecular interactions are described by an empirical Tersoff-Brenner potential for the carbon system.