title: 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.
authors.affiliation: Institute for Materials and Processes, School of Engineering and Electronics, The University of Edinburgh, King's Buildings, Edinburgh, UK EH9 3JL.
authors.forename: Tina
authors.initials: T
authors.lastname: Düren
authors.forename: Youn-Sang
authors.initials: YS
authors.lastname: Bae
authors.forename: Randall Q
authors.initials: RQ
authors.lastname: Snurr
mesh_terms: 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
chemical_list: D008670:Metals; D009930:Organic Chemicals; D002245:Carbon Dioxide; D006859:Hydrogen