Influence of non-geometrical factors on intracrystalline diffusion
- 1 January 1993
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 78 (1) , 1-6
- https://doi.org/10.1080/00268979300100011
Abstract
Molecular dynamics simulations on Xe in NaY and Ar in NaCaA zeolite are reported. Rates of cage-to-cage crossovers in the two zeolites exhibit trends which are contrary to that expected from geometrical considerations. The results suggest the important role of the sorbate-zeolite interactions in determining the molecular sieve properties of zeolites for small sized sorbates. The results are explained in terms of the barrier height for cage-to-cage crossover in the two zeolites.Keywords
This publication has 16 references indexed in Scilit:
- Dynamics of adsorbates in micropores of zeolites and breakdown of Arrhenius behaviorPhysical Review B, 1992
- Molecular dynamics investigation of sorption of argon in NaCaA zeoliteJournal of the Chemical Society, Faraday Transactions, 1992
- Simulation studies of the structure and energetics of sorbed molecules in high-silica zeolites. 1. HydrocarbonsThe Journal of Physical Chemistry, 1991
- Measurement of xenon distribution statistics in Na-A zeolite cavitiesPhysical Review Letters, 1991
- Molecular dynamics studies on zeolites. 4. Diffusion of methane in silicaliteThe Journal of Physical Chemistry, 1990
- Prediction of low occupancy sorption of alkanes in silicaliteThe Journal of Physical Chemistry, 1990
- Computer simulations of fluids in zeolites X and YJournal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1989
- Surface curvature effects in physisorption and catalysis by microporous solids and molecular sievesJournal of Catalysis, 1988
- Molecular statistical calculation of the thermodynamic adsorption characteristics of zeolites using the atom–atom approximation. Part 2.—Adsorption of non-polar and polar inorganic molecules by zeolites of types X and YJournal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1981
- Neutron and infrared study of the dynamical behaviour of methane in NaA zeoliteJournal de Physique, 1981