title: Placement of cations in NaX faujasite-type zeolite using (N,V,T) Monte Carlo simulations.
abstract: 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.
authors.affiliation: Institut Lavoisier, UMR CNRS 8637, Université de Versailles Saint-Quentin, 45 avenue des Etats-Unis, Versailles, 78035 France. mellot@chimie.uvsq.fr
authors.forename: C
authors.initials: C
authors.lastname: Mellot-Draznieks
authors.forename: S
authors.initials: S
authors.lastname: Buttefey
authors.forename: A
authors.initials: A
authors.lastname: Boutin
authors.forename: A H
authors.initials: AH
authors.lastname: Fuchs