The application of molecular dynamics to the study of water within ferrierite was extended to several systems distinguished by differing water coverages. It was shown that self-diffusion increased, for higher water coverage, due to randomization of the translational movements within the large pores; where interactions with the framework were not too important. An increase in the self-diffusion coefficient was also observed within small pores when the modeled Brønsted-acid groups were no longer accessible. Comparisons with available experimental neutron diffusion spectra for various hydrated zeolites showed that molecular dynamics was convenient for simulating the translational movements of water molecules within a porous medium, as well as their librational character.

Self-Diffusion of Water into a Ferrierite-Type Zeolite by Molecular Dynamics Simulations. L.Leherte, J.André, E.G.Derouane, D.P.Vercauteren: Journal of the Chemical Society, Faraday Transactions, 1991, 87[13], 1959-70