title: Water condensation in hydrophobic silicalite-1 zeolite: a molecular simulation study.
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.
authors.affiliation: Laboratoire de Chimie Physique, Bâtiment 349, UMR 8000 CNRS and Université Paris-Sud, 91405 Orsay, France.
authors.forename: Nicolas
authors.initials: N
authors.lastname: Desbiens
authors.forename: Anne
authors.initials: A
authors.lastname: Boutin
authors.forename: Isabelle
authors.initials: I
authors.lastname: Demachy