Water behaviour in nanoporous aluminosilicates

Water behaviour in nanoporous aluminosilicates

This paper briefly reviews results of molecular dynamics simulation studies of water confined in nanoporous aluminosilicates. The behaviour of confined molecules is shown to be influenced by the nature of the host structure, and the size and the topology of the voids. For some of the systems discuss...

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Bibliographic Details
Published in:Journal of physics. Condensed matter Vol. 22; no. 28; p. 284115
Main Authors: Smirnov, Konstantin S, Bougeard, Daniel
Format: Journal Article
Language:English
Published: England 21-07-2010
Subjects:
Aluminum Silicates - chemistry
Computer Simulation
Models, Chemical
Phase Transition
Solutions - chemistry
Surface Properties
Water - chemistry
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Summary:This paper briefly reviews results of molecular dynamics simulation studies of water confined in nanoporous aluminosilicates. The behaviour of confined molecules is shown to be influenced by the nature of the host structure, and the size and the topology of the voids. For some of the systems discussed the ambiguity in results of different modelling studies call for the use of extended potential and structural models. Thus, the use of polarizable force fields was shown to be necessary to take into account the variation of the molecular dipole of confined molecules in different environments.
ISSN:1361-648X
DOI:10.1088/0953-8984/22/28/284115