Using molecular simulation to characterise metal-organic frameworks for adsorption applications

Using molecular simulation to characterise metal-organic frameworks for adsorption applications

Molecular simulation is a powerful tool to predict adsorption and to gain insight into the corresponding molecular level phenomena. In this tutorial review, we provide an overview of how molecular simulation can be used to characterise metal-organic frameworks for adsorption applications. Particular...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Chemical Society reviews 2009-05, Vol.38 (5), p.1237-1247
Hauptverfasser: Düren, Tina, Bae, Youn-Sang, Snurr, Randall Q
Format: Artikel
Sprache:eng
Schlagworte:
Adsorption
Carbon Dioxide - chemistry
Hydrogen - chemistry
Metals - chemistry
Models, Molecular
Organic Chemicals - chemistry
Surface Properties
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:Molecular simulation is a powerful tool to predict adsorption and to gain insight into the corresponding molecular level phenomena. In this tutorial review, we provide an overview of how molecular simulation can be used to characterise metal-organic frameworks for adsorption applications. Particular attention is drawn to how these insights can be combined to develop design principles for specific applications.
ISSN:0306-0012
1460-4744
DOI:10.1039/b803498m