Study of Xe and Kr adsorption on open single-walled carbon nanotubes using molecular dynamics simulations

We have used molecular dynamics (MD) simulation to study the adsorption isotherms of noble gases on open ended single-walled carbon nanotubes (SWNTs). Adsorption isotherms of xenon at several temperatures between 95 and 130 K, and of krypton between 75 and 95K on (10,10) tubes have been measured. Adsorption coverage, isosteric heat, and binding energy were calculated at various temperatures and pressures. It was shown that adsorption occur both inside and outside an open ended SWNTs. The interior coverage of 0.06 Xe-C and 0.08 Kr-C were reported at saturation conditions. The monolayer coverage on the exterior surface is 0.23 Xe-C and 0.25 Kr-C. These values are in good agreement with experimental measurements and theoretical predictions. (C) 2007 Elsevier B.V. All rights reserved.