%0 Journal Article
%T Influence of quantum effects on the mechanism of adsorption and phase diagram of rare gases in carbon nanotubes
%+ Laboratoire des colloïdes, verres et nanomatériaux (LCVN)
%A Firlej, Lucyna
%A Kuchta, B.
%< avec comité de lecture
%Z LCVN:08-229
%@ 0929-5607
%J Adsorption - Journal of the International Adsorption Society
%I Springer Verlag
%V 14
%P 719-726
%8 2008
%D 2008
%R 10.1007/s10450-008-9109-x
%K molecular modeling
%K adsorption mechanism
%K quantum effects
%K surface heterogeneity
%K phase diagram
%K MONTE-CARLO SIMULATIONS
%K LENNARD-JONES SYSTEMS
%K MOLECULAR SIMULATION
%K COMPUTER-SIMULATION
%K HYDROGEN
%K MCM-41
%K HETEROGENEITY
%K SURFACE
%K PORES
%K MODEL
%Z Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]Journal articles
%X We present results of grand canonical Monte Carlo simulations of rare gases (He, Ne, Ar, Kr and Xe) adsorption in carbon nanotubes. The interaction model includes both quantum effects (via effective Feymann-Hibbs potential) and the atomic roughness of the tube. We show that the quantum contribution to interactions does not suppress the energetic corrugation of carbon nanotube but decreases only its average strength. In the case of Ne, the phase diagram and, in particular, the melting temperature for layers adsorbed on and within an individual tube does not depend on tube chirality. However, the structure of layers adsorbed on outer surface of the tube is strongly related to the atomic structure of the underlying tube.
%G English
%L hal-00548888
%U https://hal.science/hal-00548888
%~ CNRS
%~ UNIV-MONTP2
%~ LCVN
%~ UNIV-MONTPELLIER
%~ UM1-UM2