Effects of long-range interactions in zeolite-like systems: interaction energies and self-diffusion coefficient of water in ferrierite from molecular dynamics simulation

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Abstract

In this contribution, we stress the importance of long-range electrostatic effects in the computation of interaction energies (iso-energy contour maps) and diffusional behavior (self-diffusion coefficient) of water molecules inside an infinite and periodic ferrierite system from configurational states of a limited size model. The calculated heat of adsorption and self-diffusion coefficient are close to the measured values. © 1989.
Original languageEnglish
Pages (from-to)426-438
Number of pages13
JournalJournal of Molecular Catalysis
Volume54
Publication statusPublished - 1 Oct 1989

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