Monte Carlo Calculations: Thermodynamic Functions in Zeolites II. Adsorption of Benzene on Silicalite

Abstract

The adsorption of benzene on silicalite has been investigated through the use of the Monte Carlo method. Calculations have been performed using an empirical atom-atom potential. The resulting concept of preferred adsorption sites has been applied to a combinatorial model of the pore-filling process. Differential heat of adsorption curves have been calculated from this combinatorial model as well as by Monte Carlo runs. Good agreement is demonstrated with measured adsorption heat curves over a wide range.