Transport diffusion of gases is rapid in flexible carbon nanotu

Chen, Haibin, Johnson, J. Karl and Sholl, David S. (2006) Transport diffusion of gases is rapid in flexible carbon nanotu. Journal of Physical Chemistry B, 110 5: 1971-1975. doi:10.1021/jp056911i

Author Chen, Haibin
Johnson, J. Karl
Sholl, David S.
Title Transport diffusion of gases is rapid in flexible carbon nanotu
Journal name Journal of Physical Chemistry B   Check publisher's open access policy
ISSN 1520-6106
Publication date 2006
Sub-type Article (original research)
DOI 10.1021/jp056911i
Volume 110
Issue 5
Start page 1971
End page 1975
Total pages 5
Editor George C. Schatz
Place of publication Washington, D.C. U.S.A.
Publisher American Chemical Society
Collection year 2006
Language eng
Subject C1
290600 Chemical Engineering
690000 - Transport
Abstract Molecular dynamics simulations of rigid, defect-free single-walled carbon nanotubes have previously suggested that the transport diffusivity of gases adsorbed in these materials can be orders of magnitude higher than any other nanoporous material (A. I. Skoulidas et al., Phys. Rev. Lett. 2002, 89, 185901). These simulations must overestimate the molecular diffusion coefficients because they neglect energy exhange between the diffusing molecules and the nanotube. Recently, Jakobtorweihen et al. have reported careful simulations of molecular self-diffusion that allow nanotube flexibility (Phys. Rev. Lett. 2005, 95, 044501). We have used the efficient thermostat developed by Jakobtorweihen et al. to examine the influence of nanotube flexibility on the transport diffusion of CH4 in (20,0) and (15,0) nanotubes. The inclusion of nanotube flexibility reduces the transport diffusion relative to the rigid nanotube by roughly an order of magnitude close to zero pressure, but at pressures above about I bar the transport diffusivities for flexible and rigid nanotubes are very similar, differing by less than a factor or two on average. Hence, the transport diffusivities are still extremely large compared to other known materials when flexibility is taken into account.
Keyword Chemistry, Physical
Molecular-dynamics Simulations
Neutron-scattering Experiments
Atomistic Simulations
Light Gases
Zeolite Membranes
Q-Index Code C1

Document type: Journal Article
Sub-type: Article (original research)
Collections: School of Chemical Engineering Publications
2007 Higher Education Research Data Collection
Version Filter Type
Citation counts: TR Web of Science Citation Count  Cited 105 times in Thomson Reuters Web of Science Article | Citations
Scopus Citation Count Cited 109 times in Scopus Article | Citations
Google Scholar Search Google Scholar
Created: Wed, 15 Aug 2007, 09:26:14 EST