Monte Carlo studies of adsorption in molecular sieves

Adsorption isotherms, heats of adsorption and radial distribution functions for hard sphere and Lennard-Jones molecules in MS-13X have been generated by a Monte Carlo simulation of the grand canonical ensemble. A model which takes into consideration both dispersion and electrostatic energies in zeolite cavities was used for the gas-solid potential energy. Heterogeneity of the zeolite cavity and intermolecular forces between adsorbate molecules were found to be equally important in determining the adsorptive properties. A reference system to test models for adsorption in molecular sieves has been developed.