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

Résultats de recherche: Contribution à un journal/une revueArticleRevue par des pairs

Résumé

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.
langue originaleAnglais
Pages (de - à)426-438
Nombre de pages13
journalJournal of Molecular Catalysis
Volume54
Etat de la publicationPublié - 1 oct. 1989

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