Water condensation in hydrophobic silicalite-1 zeolite: a molecular simulation study |
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Authors: | Desbiens Nicolas Boutin Anne Demachy Isabelle |
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Affiliation: | Laboratoire de Chimie Physique, Batiment 349, UMR 8000 CNRS and Université Paris-Sud, 91405 Orsay, France. |
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Abstract: | 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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