Ilija Dukovski, Jon Machta, Chandra Saravanan and Scott M. Auerbach,
``Cluster Monte Carlo Simulations of Phase
Transitions and Critical Phenomena in Zeolites,''
J. Chem. Phys. 113, 3697-3703 (2000).
Abstract
We simulated benzene adsorption in Na-X and Na-Y zeolites on a lattice
of binding sites using a two-replica cluster Monte Carlo algorithm.
Evidence for a vapor-liquid phase transition is explored for a range of
guest-guest and host-guest energy and entropy parameters. The critical
temperature is found to vanish precipitously with increasing energy
difference between sites. For Na-X, critical temperatures as high as
300-400 K are found for reasonable values of the parameters, while for
Na-Y no phase transition is predicted.
Prof SM Auerbach
29 August 2000