Abstract
A model for water distribution in the supercage of Gd-exchanged zeolite X previously proposed on the basis of structural data is investigated by an energetical calculation. A description of the potential energy acting on the water molecules, which takes into account van der Waals, Coulomb and hydrogen bond contributions, is proposed. The results confirm that the first inclusion shell of water molecules is completely defined by the sites found in the structural analysis. Partial occupany of these sites is discussed in order to simulate real distributions of water in the supercage.
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References
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Ori, O., Calestani, G., Rizzoli, C. et al. Energetical investigation on water inclusion in Gd-exchanged zeolite X. J Incl Phenom Macrocycl Chem 7, 431–436 (1989). https://doi.org/10.1007/BF01079778
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DOI: https://doi.org/10.1007/BF01079778