Study of the water behavior into a ferrierite zeolite by molecular dynamics simulations

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Résumé

In this contribution, we present molecular dynamics (MD) simulations of water inside a ferrierite type framework. We stress the importance of introducing the long-range electrostatic contribution to the chosen adsorbate-adsorbent interaction potential, and present various thermodynamical, structural and dynamical results obtained from the analyses of the MD trajectories.
langue originaleAnglais
Pages (de - à)273-285
Nombre de pages13
journalComputers and Chemistry
Volume15
Numéro de publication3
Etat de la publicationPublié - 1 janv. 1991

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