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Influence of temperature on mixture adsorption in carbon nanotubes: a grand canonical Monte Carlo study

Ayappa, KG (1998) Influence of temperature on mixture adsorption in carbon nanotubes: a grand canonical Monte Carlo study. In: Chemical Physics Letters, 282 (01). pp. 59-63.

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Abstract

Grand canonical Monte Carlo simulations are used to examine the adsorption of a binary Lennard-Jones (sigma(22)/sigma(11) = 1.426, epsilon(22)/epsilon(11) = 1.059) gas mixture into a single-walled structured carbon nanotube. At a temperature, T* = kT/epsilon(11) = 1.2 (388.88 K) and above, the larger species with greater fluid-wall interaction is preferentially adsorbed. At lower temperatures selectivity shifts toward the smaller species, completely eliminating the larger species below T* = 0.935 (303 K). Axial pair correlation functions indicate that the smaller species condenses into the pore at lower temperatures.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Elsevier Science.
Department/Centre: Division of Mechanical Sciences > Chemical Engineering
Date Deposited: 21 Aug 2009 11:39
Last Modified: 19 Sep 2010 05:25
URI: http://eprints.iisc.ernet.in/id/eprint/18739

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