Diffusion of hydrocarbons in confined media: Translational and rotational motion

Bhide, SY and Kumar, Anil VA and Yashonath, S (2001) Diffusion of hydrocarbons in confined media: Translational and rotational motion. In: Proceedings of the Indian Academy of Sciences Chemical Sciences, 113 (5). pp. 559-577.

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Abstract

Diffusion of monatomic guest species within confined media has been understood to a good degree due to investigations carried out during the past decade and a half. Most guest species that are of industrial relevance arc actually polyatomics such as, for example, hydrocarbons in zeolites. We attempt to investigate the influence of non-spherical nature of guest species on diffusion. Recent molecular dynamics (MD) simulations of motion of methane in NaCaA and NaY, benzene in NaY and one-dimensional channels AlPO4-5, VPI-5 and carbon nanotube indicate interesting insights into the influence of the host on rotational degrees of freedom and orientational properties. It is shown that benzene in one-dimensional channels where the levitation parameter is near unity exhibits translational motion opposite to what is expected on the basis of molecular anisotropy. Rotational motion of benzene also possesses rotational diffusivities around C-6 and C-2 axes opposite to what is expected on the basis of molecular geometry. Methane shows orientational preference for 2 + 2 or 1 + 3 depending on the magnitude of the levitation parameter.

Item Type:	Journal Article
Publication:	Proceedings of the Indian Academy of Sciences Chemical Sciences
Publisher:	Indian Academy of Sciences
Additional Information:	The copyright of this article belongs to Indian Academy of Sciences.
Keywords:	diffusion hydrocarbons;orientational preference;translational-orientational coupling;molecular dynamics
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	09 Sep 2004
Last Modified:	19 Sep 2010 04:16
URI:	http://eprints.iisc.ac.in/id/eprint/1841

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