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.
Full text not available from this repository. (Request a copy)Abstract
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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