Understanding the loading dependence of self-diffusion in carbon nanotubes.
Phys Rev Lett
; 95(4): 044501, 2005 Jul 22.
Article
en En
| MEDLINE
| ID: mdl-16090813
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.
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Base de datos:
MEDLINE
Idioma:
En
Revista:
Phys Rev Lett
Año:
2005
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Article