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

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Abstract

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.

Original languageEnglish
Pages (from-to)1291-1326
Number of pages36
JournalInternat. J. Quantum Chem.
Volume42
Issue number5
DOIs
Publication statusPublished - 1992

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