Cluster Monte Carlo simulations of phase transitions and critical phenomena in zeolites

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.