Abstract
Abstract The choice of suitable interatomic potentials, simulation cell and procedure are discussed in relation to the first attempts at a Monte-Carlo study of the final stages of dehydration of Ca-zeolite A. The method leans heavily on the known crystallographic structure of the anhydrous zeolite and comparisons are also made with temperature-resolved X-ray and neutron diffraction data obtained during dehydration. The results reveal four types of hydration site, the populations of which reflect their relative stabilities. It is anticipated that these methods will now be extended to cover a wider range of applications.
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