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Probing potential energy surfaces in confined systems: behavior of mean-square displacement in zeolites

Ghosh, M and Ananthakrishna, G and Yashonath, S and Demontis, P and Suffritti, G (1994) Probing potential energy surfaces in confined systems: behavior of mean-square displacement in zeolites. In: Journal of Physical Chemistry, 98 (37). 9354-9359 .

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Official URL: http://pubs.acs.org/doi/abs/10.1021/j100088a043

Abstract

Time evolution of mean-squared displacement based on molecular dynamics for a variety of adsorbate-zeolite systems is reported. Transition from ballistic to diffusive behavior is observed for all the systems. The transition times are found to be system dependent and show different types of dependence on temperature. Model calculations on a one-dimensional system are carried out which show that the characteristic length and transition times are dependent on the distance between the barriers, their heights, and temperature. In light of these findings, it is shown that it is possible to obtain valuable information about the average potential energy surface sampled under specific external conditions.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to American chemical society.
Department/Centre: Division of Chemical Sciences > Materials Research Centre
Division of Information Sciences > Supercomputer Education & Research Centre
Date Deposited: 11 Apr 2011 04:33
Last Modified: 11 Apr 2011 04:33
URI: http://eprints.iisc.ernet.in/id/eprint/36705

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