Zeolite microporosity studied by molecular simulation

Abstract

A simulation method is presented to calculate efficiently the pore size distribution of microporous materials. The microporosity of several typical zeolites is analysed. The effects of the inaccessible pores and non-framework cations on the pore size distribution of zeolites have also been studied. Molecular simulations of Ar adsorption are used to investigate the correlations between the adsorption isotherms and the pore size distribution. The feasibility to derive the pore size distribution of zeolite micropores directly from adsorption isotherms is discussed.