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Using molecular simulation to characterise metal–organic frameworks for adsorption applications
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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Citations
Cited by
Metal–Organic Frameworks for Separations
Li, J.-R., Sculley, J., & Zhou, H.-C. (2012) · Chemical Reviews · doi:10.1021/cr200190s · Cited by 6,323
Carbon Dioxide Capture: Prospects for New Materials
D'Alessandro, D. M., Smit, B., & Long, J. R. (2010) · Angewandte Chemie International Edition · doi:10.1002/anie.201000431 · Cited by 4,046
Large-scale screening of hypothetical metal–organic frameworks
Wilmer, C. E., Leaf, M., Lee, C. Y., Farha, O. K., Hauser, B. G., Hupp, J. T., & Snurr, R. Q. (2012) · Nature Chemistry · doi:10.1038/nchem.1192 · Cited by 1,439
Self-citationMetal–organic frameworks as platforms for clean energy
Li, S.-L., & Xu, Q. (2013) · Energy & Environmental Science · doi:10.1039/c3ee40507a · Cited by 970
High-throughput computational screening of metal–organic frameworks
Colón, Y. J., & Snurr, R. Q. (2014) · Chem. Soc. Rev. · doi:10.1039/c4cs00070f · Cited by 470
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Metadata
- Authors
- Düren, T., Bae, Y.-S., & Snurr, R. Q.
- Venue
- Chemical Society Reviews
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2009
- Volume
- 38
- Issue
- 5
- Pages
- 1237
- ISSN
- 0306-0012 (ISSN-L)
- 1460-4744
- OpenAlex
- W2157942880
- Cited by
- 677
- References
- 0
- FWCI
- 0.84
- Type
- journal article
- Language
- en
- Open access
- closed
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