The transition from single-file diffusion to Fickian diffusion in narrow cylindrical pores is investigated for systems of rigid single-walled armchair carbon nanotubes, solvated with binary mixtures of Lennard-Jones fluids (Ar/Ne, Ar/Kr, and Ar/Xe). A range of effects is examined including the mixture concentration, the size ratio of the two components, and the nanotube diameter. The transition from single-file to Fickian diffusion in varying carbon nanotube diameters is analyzed in terms of the Fickian self-diffusivity and the single-file mobility of the mixture components. It is found that the single-file to Fickian carbon nanotube transition diameter is a unique property of the individual molecule’s diameter and remains unchanged regardless of the mixture composition. In applications of binary mixtures, each component may crossover from single-file to Fickian diffusion in a different carbon nanotube diameter, giving rise to bimodal diffusion in some nanotubes. This transition allows for one species to diffuse in single-file while the other diffuses by a Fickian mechanism, yielding orders of magnitude difference between the self-diffusional rates of the two molecules. This phenomenon might be further extended to alter the diffusional motion of molecules in nanoporous materials.
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7 September 2010
Research Article|
September 01 2010
Transition from single-file to Fickian diffusion for binary mixtures in single-walled carbon nanotubes
Qu Chen;
Qu Chen
1Department of Chemistry,
Zhejiang University
, Hangzhou 310027, People’s Republic of China
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Joshua D. Moore;
Joshua D. Moore
2Department of Chemical and Biomolecular Engineering and Institute for Computational Science and Engineering,
North Carolina State University
, Raleigh, North Carolina 27695, USA
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Ying-Chun Liu;
Ying-Chun Liu
a)
1Department of Chemistry,
Zhejiang University
, Hangzhou 310027, People’s Republic of China
2Department of Chemical and Biomolecular Engineering and Institute for Computational Science and Engineering,
North Carolina State University
, Raleigh, North Carolina 27695, USA
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Thomas J. Roussel;
Thomas J. Roussel
b)
2Department of Chemical and Biomolecular Engineering and Institute for Computational Science and Engineering,
North Carolina State University
, Raleigh, North Carolina 27695, USA
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Qi Wang;
Qi Wang
1Department of Chemistry,
Zhejiang University
, Hangzhou 310027, People’s Republic of China
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Tao Wu;
Tao Wu
1Department of Chemistry,
Zhejiang University
, Hangzhou 310027, People’s Republic of China
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Keith E. Gubbins
Keith E. Gubbins
2Department of Chemical and Biomolecular Engineering and Institute for Computational Science and Engineering,
North Carolina State University
, Raleigh, North Carolina 27695, USA
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a)
Author to whom correspondence should be addressed. FAX: +86-571-87951895. Electronic mail: liuyingch@zju.edu.cn.
b)
Present address: Institut de Ciència de Materials, Consejo Superior de Investigaciones Científicas, Campus de la UAB, 08193, Bellaterra, Barcelona, Spain.
J. Chem. Phys. 133, 094501 (2010)
Article history
Received:
April 23 2010
Accepted:
July 06 2010
Citation
Qu Chen, Joshua D. Moore, Ying-Chun Liu, Thomas J. Roussel, Qi Wang, Tao Wu, Keith E. Gubbins; Transition from single-file to Fickian diffusion for binary mixtures in single-walled carbon nanotubes. J. Chem. Phys. 7 September 2010; 133 (9): 094501. https://doi.org/10.1063/1.3469811
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