Computer simulations of fluids in zeolites X and Y

Abstract

We report grand canonical ensemble Monte Carlo simulations of xenon and methane adsorbed in zeolites X and Y. The thermodynamic quantities sampled include the configurational energy per molecule, average occupancy, one-body density distribution function and the distribution of occupancies in the unit cell. From these quantities and the bulk properties of the fluids, adsorption isotherms and isosteric heats of adsorption can be generated and compared with experimental results. Good agreement has been found where such comparisons can be made.