From the geometry shown by X-ray crystallographic studies, potential energy functions suitable for energetic calculations in Ba-exchanged zeolite A, (Ba x 2Na12-x-A, 1 ≤x ≤ 12), have been obtained by using the method of constraints. The influence of the water content and degree of Ba exchange on the stability of the framework has been investigated energetically using these potential functions. The stability of the framework decreases as the Ba content increases and as the water content decreases.
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We express appreciation for partial financial support to the Korea Research Center for Theoretical Physics and Chemistry.
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