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 stud), is one of a strongly depleted and highly inhomogeneous fluid.