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

Research output: Contribution to journalArticlepeer-review

Abstract

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.
Original languageEnglish
Pages (from-to)773-783
Number of pages11
JournalStudies in surface science and catalysis
Volume49
DOIs
Publication statusPublished - 1 Jan 1989

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