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

摘要

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.