doi: 10.1039/b803498m.
Epub 2009 Feb 11.
Using molecular simulation to characterise metal-organic frameworks for adsorption applications
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- PMID: 19384435
- DOI: 10.1039/b803498m
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Using molecular simulation to characterise metal-organic frameworks for adsorption applications
Chem Soc Rev.
2009 May.
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.
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