期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 109, 期 50, 页码 24071-24076出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp054168o
关键词
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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.
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