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Molecular simulations have been employed to explore at the microscopic scale the adsorption of CO in zeolites (MFI, CHA and DDR). On the basis of classical force fields, grand canonical Monte Carlo simulations are performed to predict the adsorption properties (isotherms) of these types of zeolites up to high pressure. Subsequent careful analysis yields details the microscopic mechanism in play, along the whole adsorption process, together with a considering of the arrangements of CO in MFI at high pressure. This work also summarizes an approach which uses single component diffusion data in prediction of multicomponent diffusion.

Computational study of the CO adsorption and diffusion in zeolites: validating the Reed–Ehrlich model