Xenon adsorption on defected single-walled carbon nanotubes

Abstract

Molecular dynamics (MD) simulation is used to compute the adsorption isotherms of xenon (Xe) gas on defected open ended single-walled nanotubes (o-SWNT). We perform a simulation based on a many-body interatomic Brenner potential with a two-body interatomic Lennard-Jones (LJ) potential. Adsorption isotherms of Xe on (10, 10) o-SWNT for several temperatures, between 95 and 130 K, are measured. Adsorption coverage, isosteric heat, and binding energy were calculated at various temperatures and pressures and compared with the same properties for the perfect (10, 10) o-SWNT. It is shown that adsorption occurs both inside and outside of an o-SWNTs. © 2007 Elsevier B.V. All rights reserved.