Cited Article: Majumder M. Nanoscale hydrodynamics - Enhanced flow in carbon nanotubes
Alert Expires: 18 OCT 2009
Number of Citing Articles: 1 new records this week (1 in this e-mail)
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Title:
Behavior of ethylene and ethane within single-walled carbon nanotubes, 2: dynamical properties
Authors:
Cruz, FJAL; Muller, EA
Author Full Names:
Cruz, Fernando J. A. L.; Mueller, Erich A.
Source:
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY 15 (1): 13-22 FEB 2009
Language:
English
Document Type:
Article
Author Keywords:
Diffusion; Carbon nanotubes; Ethylene; Ethane; Molecular dynamics
KeyWords Plus:
MOLECULAR-DYNAMICS; SELF-DIFFUSION; TRANSPORT-COEFFICIENTS; FLUIDS; ADSORPTION; SIMULATION; SEPARATION; MEMBRANES; SYSTEMS; GASES
Abstract:
The dynamical behavior of ethylene and ethane confined inside single-walled carbon nanotubes has been studied using Molecular Dynamics and a fully atomistic force field. Simulations were conducted at 300 K in a broad range of molecular densities, 0.026 mola <...L-1 <rho < 15.751 mola <...L-1(C2H4) and 0.011 mola <...L-1 <rho < 14.055 mola <...L-1(C2H6), and were oriented towards the determination of bulk and confined phase self-diffusion coefficients. In the infinite time limit, Fickian self-diffusion is the dominant mode of transport for the bulk fluids. Upon confinement, there is a density threshold (rho=5.5 mola <...L-1) below which we observe a mixed mode of transport, with contributions from Fickian and ballistic diffusion. Nanotube topology seems to have only a small influence on the confined fluids' dynamical properties; instead density (loading capacity) assumes the dominant role. In all cases studied and at a given density, the diffusivities of ethylene are larger t!
han those of ethane, although the difference is relatively minor. We note the collapse of self-diffusivities obtained from the bulk fluids and confined phases into a unique single trend. These results suggest that it might be possible to infer dynamical properties of confined fluids from the knowledge of their bulk phase densities.
Reprint Address:
Muller, EA, Univ London Imperial Coll Sci Technol & Med, Dept Chem Engn, S Kensington Campus, London SW7 2AZ, England.
Research Institution addresses:
[Cruz, Fernando J. A. L.; Mueller, Erich A.] Univ London Imperial Coll Sci Technol & Med, Dept Chem Engn, London SW7 2AZ, England
E-mail Address:
e.muller@imperial.ac.uk
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Cited Reference Count:
57
Times Cited:
0
Publisher:
SPRINGER; VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS
Subject Category:
Chemistry, Physical; Engineering, Chemical
ISSN:
0929-5607
DOI:
10.1007/s10450-008-9148-3
IDS Number:
422VY
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