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Self-diffusivity and velocity autocorrelation functions for xenon in NaY using memory kernels

Kharat, P and Krishnan, SH and Ayappa, KG (2006) Self-diffusivity and velocity autocorrelation functions for xenon in NaY using memory kernels. In: Molecular Physics, 104 (22-24). pp. 3809-3819.

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The applicability of the memory function formalism to the study of the dynamics of rare gas atoms in zeolite NaY is assessed. Solutions to the memory equation are obtained by solving the memory kernel with different analytic closure schemes. Inputs to the models are the frequency moments, which are obtained from molecular dynamics simulations. The model predictions are compared with the results obtained using molecular dynamics simulations for Xe in zeolite NaY at loadings of one atom/cage at different temperatures. Predictions from the secant hyperbolic memory kernel were found to yield the most accurate of the various models investigated, with quantitative predictions above temperatures of 300 K. Since the frequency moments can be computed in a Monte Carlo simulation, the method outlined here suggests an alternate route to the dynamics of confined fluids.

Item Type: Journal Article
Publication: Molecular Physics
Publisher: Taylor & Francis
Additional Information: Copyright of this article belongs to Taylor & Francis.
Keywords: Self-diffusivity;Velocity autocorrelation functions;Xenon;NaY;Memory kernels
Department/Centre: Division of Mechanical Sciences > Chemical Engineering
Date Deposited: 28 Jun 2007
Last Modified: 19 Sep 2010 04:36
URI: http://eprints.iisc.ac.in/id/eprint/10396

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