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 adso rption properties of guest molecules in a variety of zeolitic materials. Th e use of a simple guest-host Kiselev-type potential permits the calculation s 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 sc ale potential is needed in the more complex cases of large anisotropic mole cules adsorbed in cationic zeolites, (such as xylene isomers in faujasite). The guest-host potential model developed by Nicholson and coworkers is sho wn to allow an excellent transferability of the potential parameters from o ne guest/host system to another.