Molecular dynamics simulation study of neon adsorption on single-walled carbon nanotubes

Using molecular dynamics (MD) simulations, neon adsorption on an open-ended (10,10) single-walled carbon nanotube (SWCNT) was investigated at supercritical temperatures of neon, i.e. T=50, 70, and 90 K. Adsorption isotherms, heat of adsorption, self-diffusion coefficients, activation energy, and structural properties of neon gas were computed and analyzed in detail. All adsorption isotherms are predicted to be of Langmuir shape type I at this range of temperature. The results show that temperature is in a direct correlation with adsorption capacity, i.e. increase in temperature causes lower adsorption of neon gas by SWCNT. All aforementioned quantities confirm this fact and are in good agreement with previous experimental and theoretical works. (C) 2010 Elsevier B.V. All rights reserved.