Comment on ``High-Accuracy Estimation of `Slow' Molecular Diffusion Rates in Zeolite Nanopores, Based on Free Energy Calculations at an Ultrahigh Temperature''

Demontis, P and Suffritti, GB and Yashonath, S (2008) Comment on ``High-Accuracy Estimation of `Slow' Molecular Diffusion Rates in Zeolite Nanopores, Based on Free Energy Calculations at an Ultrahigh Temperature''. In: Journal of Physical Chemistry C, 112 (43). pp. 17030-17031.

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Abstract

In a recent article, Nagumo et al.proposed a method to obtain slow diffusivity, D, at low temperatures of guest molecules in zeolites, where the usual molecular dynamics method is unable to give accurate results. There are several computational methods already in the literature that attempt to estimates low diffusivities.Although the method proposed by Nagumo et al. is a timely addition to the available computational techniques, certain aspects discussed in their article need to be carefully examined.

Item Type:	Journal Article
Publication:	Journal of Physical Chemistry C
Publisher:	American Chemical Society
Additional Information:	Copyright of this article belongs to American Chemical Society.
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	08 Jul 2009 07:22
Last Modified:	01 Mar 2012 08:26
URI:	http://eprints.iisc.ac.in/id/eprint/16830

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