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Issue 5, 2009
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Using molecular simulation to characterise metal–organic frameworks for adsorption applications

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Abstract

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.

Graphical abstract: Using molecular simulation to characterise metal–organic frameworks for adsorption applications

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Publication details

The article was received on 29 Sep 2008 and first published on 11 Feb 2009


Article type: Tutorial Review
DOI: 10.1039/B803498M
Citation: Chem. Soc. Rev., 2009,38, 1237-1247
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    Using molecular simulation to characterise metal–organic frameworks for adsorption applications

    T. Düren, Y. Bae and R. Q. Snurr, Chem. Soc. Rev., 2009, 38, 1237
    DOI: 10.1039/B803498M

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