GRAND-CANONICAL MONTE-CARLO SIMULATIONS OF ADSORPTION OF POLAR AND NONPOLAR MOLECULES IN NAY ZEOLITE

In this work, we report grand canonical Monte Carlo (GCMC) simulations of adsorption of polar and nonpolar molecules such as xenon, methane, and p- and m-xylene in the NaY zeolite at different temperatures. The adsorption isotherms as well as the curves giving the evolution of th e isosteric heat with coverage have been calculated and compared to th eir experimental counter;parts and to other simulation results when av ailable. This work is based on a new adsorbate-zeolite potential funct ion. In the particular case of adsorption of xylene isomers, we also r eport a detailed structural analysis of the sorbed phases.