Adsorption of Water on Sodium Faujasite by Grand Canonical Monte Carlo Simulations

Faujasitic zeolites are employed in a range of industrial contexts including separation processes, gas purification and dehydration, and shape selective catalysis. The simulation of the interaction of small molecules with faujasite based zeolites is increasingly practical and the resulting information provides the basis for efficient materials selection and design. When experimental data are scarce and empirical models insufficiently accurate, the MedeA software environment can be employed to provide quantitative property data for faujasitic zeolite systems.