Adsorption of fluids in model zeolite cavities

Abstract

The adsorption of molecules into a zeolite has been studied in two simple model systems with spherical cavities and with Lennard-Jones molecules as adsorbents. The thermodynamic and structural properties have been calculated by a virial expansion and by direct calculation of the partition functions. The results are compared with those obtained by a grand canonical Monte Carlo simulation and good agreement is found at low occupancies with the virial expansion, and up to medium occupancies with the partition functions. It is shown that the direct calculation of the partition functions can be made for systems containing up to about six molecules.