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

Tina Düren; Youn Sang Bae; Randall Q. Snurr

doi:10.1039/b803498m

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

Tina Düren, Youn Sang Bae, Randall Q. Snurr

Department of Chemical Engineering

Research output: Contribution to journal › Article › peer-review

616 Citations (SciVal)

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.

Original language	English
Pages (from-to)	1237-1247
Number of pages	11
Journal	Chemical Society Reviews
Volume	38
Issue number	5
DOIs	https://doi.org/10.1039/b803498m
Publication status	Published - 5 May 2009

ASJC Scopus subject areas

General Chemistry

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

Abstract

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