Effects of Long-Range Interactions in Zeolites-Like Systems: Dynamical Behavior of Water in Ferrierite From Molecular Dynamics Simulation

Laurence Leherte, Jean-Marie Andre, Daniel Vercauteren, E.G. Derouane, G.C. Lie, Enrico Clementi

Résultats de recherche: Contribution à un journal/une revueArticle

Résumé

The Ewald Summation technique is applied to compute the Coulombic expression of an empirical water-ferrierite pair potential utilized for Molecular Dynamics simulations including long-range electrostatic interactions. The trajectories of 33 water molecules inside 4 unit cells (11% of free capacity) created in the phase space allow the calculation at room temperature of energetic and dynamical properties as time-averages and of frequency spectrum characterizing the translational and reorientational molecular motions inside the framework. © 1989.
langue originaleAnglais
Pages (de - à)773-783
Nombre de pages11
journalStudies in surface science and catalysis
Volume49
Les DOIs
Etat de la publicationPublié - 1 janv. 1989

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