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Adsorption and diffusion of Lennard-Jones fluids in carbon nanotubes

Ayappa, KG and Shankar, V (1995) Adsorption and diffusion of Lennard-Jones fluids in carbon nanotubes. In: Proceedings of the Symposium on Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials, 16-21 May 1995, Reno, NV, USA, pp. 1488-1509.

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With the discovery of carbon nanotubes, we have a realistic cylindrical nanopore that can potentially be used for separating fluid mixtures. In the present work, we investigate the adsorption and diffusion of pure L-J fluids in single walled carbon nanotubes. These pure fluid studies will serve as a prelude to understanding the adsorption of mixtures in carbon nanotubes. We perform GCMC simulations to obtain the equilibrium distribution of the fluid inside the nanotube exposed to a pure bulk liquid. Molecular dynamics simulations are subsequently used to obtain self-diffusivities of the adsorbed fluid. An issue while carrying out molecular dynamics in narrow structured cylindrical pores like carbon nanotubes, is the generation of a non-zero net momentum in the pore fluid. To overcome this problem we introduce and evaluate a constrained molecules dynamics method to calculate self-diffusivities of the fluid in the carbon nanotubes

Item Type: Conference Paper
Publisher: Electrochemical Society(ECM)
Additional Information: Copyright of this article belongs to Electrochemical Society.
Keywords: adsorption;carbon;flow through porous media;Lennard-Jones potential;molecular dynamics method;Monte Carlo methods; nanostructured materials;self-diffusion
Department/Centre: Division of Mechanical Sciences > Chemical Engineering
Date Deposited: 20 Sep 2007
Last Modified: 11 Jan 2012 08:53
URI: http://eprints.iisc.ac.in/id/eprint/10973

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