Molecular simulation of adsorption of guest molecules in zeolitic materials: A comparative study of intermolecular potentials

Grand Canonical Monte Carlo simulation, together with an appropriate guest-host forcefield is shown to provide reasonably accurate predictions of adsorption properties of guest molecules in a variety of zeolitic materials. The use of a simple guest-host Kiselev-type potential permits the calculations to capture the essence of the behavior of simple guest-host systems such as rare gases or methane molecules in neutral AIPO(4)-5. However, a full scale potential is needed in the more complex cases of large anisotropic molecules adsorbed in cationic zeolites, (such as xylene isomers in faujasite). The guest-host potential model developed by Nicholson and coworkers is shown to allow an excellent transferability of the potential parameters from one guest/host system to another.