The importance was stressed of long-range electrostatic effects in the computation of interaction energies (iso-energy contour maps) and diffusional behavior (self-diffusion coefficient) of water molecules inside an infinite and periodic ferrierite system from configurational states of a limited size model. The calculated heat of adsorption and self-diffusion coefficient were close to the measured values.

Effects of Long-Range Interactions in Zeolite-Like Systems: Interaction Energies and Self-Diffusion Coefficient of Water in Ferrierite from Molecular Dynamics Simulation. Leherte, L., Andre, J.M., Vercauteren, D.P., Derouane, E.G.: Journal of Molecular Catalysis, 1989, 54[3], 426-38