Incommensurate diffusion in confined systems

Molecular simulations corroborate the existence of the disputed window effect, i.e., an increase in diffusion rate by orders of magnitude when the alkane chain length increases so that the shape of the alkane is no longer commensurate with that of a zeolite cage. This window effect is shown to be ch...

Full description

Saved in:
Bibliographic Details
Published inPhysical review letters Vol. 90; no. 24; p. 245901
Main Authors Dubbeldam, D, Calero, S, Maesen, T L M, Smit, B
Format Journal Article
LanguageEnglish
Published United States 20.06.2003
Online AccessGet more information

Cover

More Information
Summary:Molecular simulations corroborate the existence of the disputed window effect, i.e., an increase in diffusion rate by orders of magnitude when the alkane chain length increases so that the shape of the alkane is no longer commensurate with that of a zeolite cage. This window effect is shown to be characteristic for molecular sieves with pore openings that approach the diameter of the adsorbate. Furthermore, the physical compatibility between the adsorbate and the adsorbent has a direct effect on the heat of adsorption, the Henry coefficients, the activation energy, and the frequency factors.
ISSN:0031-9007
DOI:10.1103/PhysRevLett.90.245901