reviewChemical Society ReviewsJan 1, 2009Closed access

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

TDTina DürenYBYoun‐Sang BaeRQRandall Q. Snurr

University of Edinburgh · Northwestern University

PubMed
Indexed incrossrefpubmed

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.

Citation impact

677
total citations
FWCI
33.09
Percentile
100%
References
32
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Authors

3

Topics & keywords

Topics
Keywords
  • Metal-organic framework
  • Adsorption
  • Nanotechnology
  • Computer science
  • Organic molecules
  • Materials science
  • Biochemical engineering
  • Chemistry
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