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Selectivity transitions in carbon nanotubes

Ayappa, KG (1998) Selectivity transitions in carbon nanotubes. In: Symposium on Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials, 3-8 May 1998, San Diego, CA, USA, Vol.6, 865-874.

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Grand canonical Monte Carlo simulations have been carried out to determine the adsorption selectivity of single walled, arm-chair carbon nanotubes towards a binary Lennard-Jones gas mixture. For species with differing molecular diameters, a complete transition in selectivity is observed as the temperature of the bulk gas is lowered. At high temperatures, the larger energetically favoured species is preferred, however at lower temperatures the smaller species completely eliminates the larger species. This transition is accompanied by a lowering in the total potential energy of the system. For species that have similar molecular diameters, the energetically favoured species is preferentially adsorbed at all temperatures, and transitions in selectivity are absent

Item Type: Conference Paper
Publisher: Electrochemical Society
Additional Information: Copyright of this article belongs to Electrochemical Society.
Department/Centre: Division of Mechanical Sciences > Chemical Engineering
Date Deposited: 23 May 2007
Last Modified: 27 Aug 2008 12:39
URI: http://eprints.iisc.ac.in/id/eprint/10013

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