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J Phys Chem B. 2005 Dec 22;109(50):24071-6.

Water condensation in hydrophobic silicalite-1 zeolite: a molecular simulation study.

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  • 1Laboratoire de Chimie Physique, Bâtiment 349, UMR 8000 CNRS and UniversitĂ© Paris-Sud, 91405 Orsay, France.


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.

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