What Does Zeolitic Water Look Like? Modelization by Molecular Dynamics Simulations

Résultats de recherche: Contribution à un journal/une revueArticle

Résumé

In this paper, we present Monte Carlo and molecular dynamics simulations of water molecules inside a ferrierite‐type framework. Detailed analyses of the energetic, structural, and dynamical properties are carried out and compared with liquid water results in order to study the influence of the framework on the physisorbed water molecules. Copyright © 1992 John Wiley & Sons, Inc.

langue originaleAnglais
Pages (de - à)1291-1326
Nombre de pages36
journalInternat. J. Quantum Chem.
Volume42
Numéro de publication5
Les DOIs
Etat de la publicationPublié - 1992

    Empreinte digitale

Contient cette citation