What makes zeolitic imidazolate frameworks hydrophobic or hydrophilic? The impact of geometry and functionalization on water adsorption

We demonstrate, by means of Grand Canonical Monte Carlo simulation on different members of the ZIF family, how topology, geometry, and linker functionalization drastically affect the water adsorption properties of these materials, tweaking the ZIF materials from hydrophobic to hydrophilic. We show t...

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Veröffentlicht in:	arXiv.org 2019-04
Hauptverfasser:	Ortiz, Aurélie U, Freitas, Alexy P, Boutin, Anne, Fuchs, Alain H, Coudert, François-Xavier
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorbed water Adsorption Computer simulation Host-guest materials Hydrophilicity Hydrophobicity Isotherms Liquid phases Metal-organic frameworks Monte Carlo simulation Physics - Materials Science Silicon dioxide Topology Vapor phases Zeolites
Online-Zugang:	Volltext
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