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Adsorption of Water on Sodium Faujasite

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.

With MedeA-GIBBS Monte Carlo simulation can now be efficiently employed in the simulation of a range of system types and compositions. The resulting capability makes sorption simulation, using GCMC, accessible in optimizing and understanding separation, ion exchange, carbon sequestration, shape selectivity, fluid catalytic cracking, and pressure swing adsorption based processes.

Unit cell of the Sodium-Faujasite Na56Y model used in the Monte Carlo simulations.The unit cell contains 56 sodium cations.
Water sorption in Na56Y faujasite versus temperatures. Water partial pressure is 1690 Pa.
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