Placement of cations in NaX faujasite-type zeolite using (N,V,T) Monte Carlo simulations.
The cation distribution in dehydrated NaX was predicted using appropriate interatomic potentials and (N,V,T) simulations, considering the cations as 'guest' particles and the framework as a 'host'; the simulations not only yield the expected different types of sites, but also highlight the cooperative placement of supercage cations which results essentially from electrostatic interactions between the cations.
Mellot-Draznieks
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Institut Lavoisier, UMR CNRS 8637, Université de Versailles Saint-Quentin, 45 avenue des Etats-Unis, Versailles, 78035 France. mellot@chimie.uvsq.fr
Buttefey
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Boutin
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Fuchs
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