Water Condensation in Hydrophobic Silicalite-1 Zeolite:  A Molecular Simulation Study

We report grand canonical Monte Carlo simulations of the gas and liquid phase adsorption of water in silicalite-1 zeolite. Simple but effective models and simulation methods, found useful for studying gas adsorption in nanoporous materials, have been extended to describe the intrusion/extrusion cycl...

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Bibliographic Details
Published in:The journal of physical chemistry. B 2005-12, Vol.109 (50), p.24071-24076
Main Authors: Desbiens, Nicolas, Boutin, Anne, Demachy, Isabelle
Format: Article
Language:English
Subjects:
Chemical Physics
Physics
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Summary:We report grand canonical Monte Carlo simulations of the gas and liquid phase adsorption of water in silicalite-1 zeolite. Simple but effective models and simulation methods, found useful for studying gas adsorption in nanoporous materials, have been extended to describe the intrusion/extrusion cycle of water in this hydrophobic solid. The picture of water confined to hydrophobic spaces of nanoscopic dimensions that emerges from this study is one of a strongly depleted and highly inhomogeneous fluid.
ISSN:1520-6106
1520-5207
DOI:10.1021/jp054168o