Understanding the loading dependence of self-diffusion in carbon nanotubes.
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.
Jakobtorweihen
S
S
Chemical Reaction Engineering, Hamburg University of Technology, Germany.
Verbeek
M G
MG
Lowe
C P
CP
Keil
F J
FJ
Smit
B
B