Monte Carlo simulation and lattice model studies of adsorption of methane, ethane, carbon dioxide and their binary and ternary mixtures in the silicalite zeolite

Abstract

Adsorption isotherms have been computed by Monte Carlo simulation for methane, ethane, carbon dioxide and their binary and ternary mixtures adsorbed in the zeolite silicalite. These isotherms show remarkable differences with the ethane-carbon dioxide mixtures displaying strong adsorption preference reversal at high coverage. To explain the differences in the Monte Carlo methane-carbon dioxide, ethane-carbon dioxide mixture isotherms, an exact matrix calculation of the statistical mechanics of a lattice model of mixture adsorption in zeolites has been made. The lattice model reproduces the essential features of the Monte Carlo isotherms, enabling us to understand the differing adsorption behaviour of methane/carbon dioxide and ethane/carbon dioxide mixtures in zeolites. © 2010 Springer Science+Business Media B.V.