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Temperature and Size Effects on Diffusion in Carbon Nanotubes
Publikationstyp
Journal Article
Date Issued
2006
Sprache
English
Author(s)
Institut
Volume
110
Issue
33
Start Page
16332
End Page
16336
Citation
The Journal of Physical Chemistry 110 (33): 16332-16336 (2006)
Publisher DOI
We study the self-diffusion of simple gases inside single-walled carbon nanotubes at the zero-loading limit by molecular dynamics simulations. The host-framework flexibility influence is taken into account. In particular, we study the influences of nanotube size and temperature. For the carbon-nanotube radius-dependent self-diffusivities, a maximum is observed, which resembles the so-called levitation effect. This occurs for pores having a radius comparable to the position of the interaction-energy minimum. Surprisingly, the temperature influence is not uniform throughout different pore sizes. Diffusivities are expected to increase with temperature. This effect is observed for carbon nanotubes distinctly larger than the guest molecules. Remarkably, for smaller pores, the self-diffusivities decrease with increasing temperature or exhibit a maximum in the temperature dependence. This effect is caused by competing influences of collision frequency and temperature.
DDC Class
000: Allgemeines, Wissenschaft