Comment on “High-Accuracy Estimation of ‘Slow’ Molecular Diffusion Rates in Zeolite Nanopores, Based on Free Energy Calculations at an Ultrahigh Temperature”

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.