In this contribution, we stress the importance 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 are close to the measured values. © 1989.
|Number of pages||13|
|Journal||Journal of Molecular Catalysis|
|Publication status||Published - 1 Oct 1989|