In a recent paper, Kopelevich and Chang propose a method to estimate the effect of lattice vibrations as a driving force for sorbate diffusion in zeolites – a class of microporous crystalline aluminosilicates. With the provisos given in this comment, the results are important since, even if in some cases the choice of a rigid crystal does not alter dramatically the sorbate motion, the inclusion of lattice vibrations (resulting from LD, or, even better from MD simulations) is essential to provide in general a correct representation of the sorbate dynamics.
Comment on “Does lattice vibration drive diffusion in zeolites?” [J. Chem. Phys. 114, 3776 (2001)] / Suffritti, Giuseppe Baldovino; Ciccotti, Giovanni; Demontis, Pierfranco. - 118:7(2003), pp. 3439-3440. [10.1063/1.1538182]
Comment on “Does lattice vibration drive diffusion in zeolites?” [J. Chem. Phys. 114, 3776 (2001)]
Suffritti, Giuseppe Baldovino;Demontis, Pierfranco
2003-01-01
Abstract
In a recent paper, Kopelevich and Chang propose a method to estimate the effect of lattice vibrations as a driving force for sorbate diffusion in zeolites – a class of microporous crystalline aluminosilicates. With the provisos given in this comment, the results are important since, even if in some cases the choice of a rigid crystal does not alter dramatically the sorbate motion, the inclusion of lattice vibrations (resulting from LD, or, even better from MD simulations) is essential to provide in general a correct representation of the sorbate dynamics.| File | Dimensione | Formato | |
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