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Comment on “High-accuracy estimation of ‘slow’ molecular diffusion rates in zeolite nanopores, based on free energy calculations at an ultrahigh temperature”

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Yashonath, Subramanian (2008) Comment on “High-accuracy estimation of ‘slow’ molecular diffusion rates in zeolite nanopores, based on free energy calculations at an ultrahigh temperature”. The Journal of Physical Chemistry. C, Vol. 112 (43), p. 17030-17031. eISSN 1932-7455. Article.

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DOI: 10.1021/jp802989n

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 estimate slow 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:Article
ID Code:3749
Status:Published
Refereed:Yes
Uncontrolled Keywords:Slow diffusivity, zeolites, free energy calculations, ultrahigh temperature
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:American Chemical Society
eISSN:1932-7455
Deposited On:19 Apr 2010 09:48

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