Using molecular simulation to characterise metal-organic frameworks for adsorption applications.
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.
Düren
Tina
T
Institute for Materials and Processes, School of Engineering and Electronics, The University of Edinburgh, King's Buildings, Edinburgh, UK EH9 3JL.
Bae
Youn-Sang
YS
Snurr
Randall Q
RQ
D000327:Adsorption; D002245:Carbon Dioxide / Q000737:chemistry; D006859:Hydrogen / Q000737:chemistry; D008670:Metals / Q000737:chemistry*; D008958:Models, Molecular; D009930:Organic Chemicals / Q000737:chemistry*; D013499:Surface Properties
D008670:Metals; D009930:Organic Chemicals; D002245:Carbon Dioxide; D006859:Hydrogen