Water condensation in hydrophobic silicalite-1 zeolite: A molecular simulation study

被引：117

作者：

Desbiens, N

Boutin, A

Demachy, I

机构：

[1] CNRS, UMR 8000, Chim Phys Lab, F-91405 Orsay, France

[2] Univ Paris 11, F-91405 Orsay, France

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2005年 / 109卷 / 50期

关键词：

D O I：

10.1021/jp054168o

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

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

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页码：24071 / 24076

页数：6

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