Issue 2, 2007
From the journal:

Physical Chemistry Chemical Physics

Modelling studies of water in crystalline nanoporous aluminosilicates

Daniel Bougeard*ab  and  Konstantin S. Smirnova  

* Corresponding authors

a Laboratoire de Spectrochimie Infrarouge et Raman, UMR 8516 CNRS-USTL, Bât. C5, Université des Sciences et Technologies de Lille, Villeneuve d’Ascq Cédex, France

b CNRS/Deutschland Büro, Wissenschaftzentrum, BP 201448, Bonn, Germany
E-mail: Daniel.Bougeard@cnrs.de

Abstract

The paper presents a review of molecular modelling studies of hydrated nanoporous aluminosilicates (zeolites and clays) performed during the last decade. A special emphasis is set on the calculation of the dynamical quantities and collective properties of the confined water. Some new results concerning the behaviour of water molecules in the siliceous silicalite and zeolite β structures are presented.

Graphical abstract: Modelling studies of water in crystalline nanoporous aluminosilicates

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Article information

DOI
https://doi.org/10.1039/B614463M
Article type
Invited Article
Submitted
04 Oct 2006
Accepted
09 Nov 2006
First published
27 Nov 2006

Phys. Chem. Chem. Phys., 2007,9, 226-245

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Modelling studies of water in crystalline nanoporous aluminosilicates

D. Bougeard and K. S. Smirnov, Phys. Chem. Chem. Phys., 2007, 9, 226 DOI: 10.1039/B614463M

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