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Desbiens N, Boutin A, Demachy I. Water condensation in hydrophobic silicalite-1 zeolite: a molecular simulation study. J Phys Chem B. 2005;109(50):24071-6doi: 10.1021/jp054168o.
Desbiens, N., Boutin, A., & Demachy, I. (2005). Water condensation in hydrophobic silicalite-1 zeolite: a molecular simulation study. The journal of physical chemistry. B, 109(50), 24071-6. https://doi.org/10.1021/jp054168o
Desbiens, Nicolas, et al. "Water condensation in hydrophobic silicalite-1 zeolite: a molecular simulation study." The journal of physical chemistry. B vol. 109,50 (2005): 24071-6. doi: https://doi.org/10.1021/jp054168o
Desbiens N, Boutin A, Demachy I. Water condensation in hydrophobic silicalite-1 zeolite: a molecular simulation study. J Phys Chem B. 2005 Dec 22;109(50):24071-6. doi: 10.1021/jp054168o. PMID: 16375399.
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J Phys Chem B. 2005 Dec 22;109(50):24071-6. doi: 10.1021/jp054168o.

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

The journal of physical chemistry. B

Nicolas Desbiens, Anne Boutin, Isabelle Demachy

Affiliations

  1. Laboratoire de Chimie Physique, Bâtiment 349, UMR 8000 CNRS and Université Paris-Sud, 91405 Orsay, France.

PMID: 16375399 DOI: 10.1021/jp054168o

Abstract

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.

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