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Monte Carlo and molecular dynamics simulation of argon clusters and n-alkanes in the confined regions of zeolites

Rajappa, C and Bandyopadhyay, S and Subramanian, Y (1996) Monte Carlo and molecular dynamics simulation of argon clusters and n-alkanes in the confined regions of zeolites. In: India-Japan Seminar on New Materials, 21-22 Oct. 1996, Hyderbad, India.

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Abstract

Geometry and energy of argon clusters confined in zeolite NaCaA are compared with those of free clusters. Results indicate the possible existence of magic numbers among the confined clusters. Spectra obtained from instantaneous normal mode analysis of free and confined clusters give a larger percentage of imaginary frequencies for the latter indicating that the confined cluster atoms populate the saddle points of the potential energy surface significantly. The variation of the percentage of imaginary frequencies with temperature during melting is akin to the variation of other properties. It is shown that confined clusters might exhibit inverse surface melting, unlike medium-to-large-sized free clusters that exhibit surface melting. Configurational-bias Monte Carlo (CBMC) simulations of n-alkanes in zeolites Y and A are reported. CBMC method gives reliable estimates of the properties relating to the conformation of molecules. Changes in the conformational properties of n-butane and other longer n alkanes such as n-hexane and n-heptane when they are confined in different zeolites are presented. The changes in the conformational properties of n-butane and n-hexane with temperature and concentration is discussed. In general, in zeolite Y as well as A, there is significant enhancement of the gauche population as compared to the pure unconfined fluid.

Item Type: Conference Paper
Additional Information: Copyright of this article belongs to Indian Academy of Sciences
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 08 Jan 2008
Last Modified: 27 Aug 2008 12:38
URI: http://eprints.iisc.ernet.in/id/eprint/9875

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