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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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.
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