title: Understanding the loading dependence of self-diffusion in carbon nanotubes.
abstract: The influence of flexible walls on the self-diffusion of CH4 in an isolated single walled carbon nanotube, as an example, is studied by molecular dynamics simulations. By simulating the carbon nanotube as a flexible framework we demonstrate that the flexibility has a crucial influence on self-diffusion at low loadings. We show how this influence can be incorporated in a simulation of a rigid nanotube by using a Lowe-Andersen thermostat which works on interface-fluid collisions. The reproduction of the results of a flexible carbon nanotube by a rigid nanotube simulation is excellent.
authors.affiliation: Chemical Reaction Engineering, Hamburg University of Technology, Germany.
authors.forename: S
authors.initials: S
authors.lastname: Jakobtorweihen
authors.forename: M G
authors.initials: MG
authors.lastname: Verbeek
authors.forename: C P
authors.initials: CP
authors.lastname: Lowe
authors.forename: F J
authors.initials: FJ
authors.lastname: Keil
authors.forename: B
authors.initials: B
authors.lastname: Smit