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 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.
Desbiens
Nicolas
N
Laboratoire de Chimie Physique, Bâtiment 349, UMR 8000 CNRS and Université Paris-Sud, 91405 Orsay, France.
Boutin
Anne
A
Demachy
Isabelle
I