Monte Carlo simulations of water interaction with a ferrierite type zeolite structure

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In connection with our on-going work on the characterization of structural and thermodynamic properties of zeolites, we performed Monte Carlo simulations of water distributions in ferrierite type zeolite. The zeolite/water interaction energy is expressed in terms of atom-atom pair potentials composed of a Lennard-Jones and an electrostatic contribution. For the water/water interaction, we used the already well tested Matsuoka-Clementi-Yoshimine (MCY) ab initio potential. Ensemble average positions, probability density, and thermodynamic values obtained by the MC simulations, based on the above-cited models, are used to study the thermodynamic properties and the repartition of water molecules as functions of sorption coverage.
langue originaleAnglais
Pages (de - à)293-300
Nombre de pages8
journalStudies in surface science and catalysis
Numéro de publicationC
Les DOIs
Etat de la publicationPublié - 1 janv. 1988

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