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dc.contributor.authorBao, Yi
Martin, Richard L.
Haranczyk, Maciej
Deem, Michael W.
dc.date.accessioned 2015-06-15T18:57:50Z
dc.date.available 2015-06-15T18:57:50Z
dc.date.issued 2015
dc.identifier.citation Bao, Yi, Martin, Richard L., Haranczyk, Maciej, et al.. "In silico prediction of MOFs with high deliverable capacity or internal surface area." Physical Chemistry Chemical Physics, 17, (2015) Royal Society of Chemistry: 11962-11973. http://dx.doi.org/10.1039/C5CP00002E.
dc.identifier.urihttps://hdl.handle.net/1911/80763
dc.description.abstract Metal–organic frameworks (MOFs) offer unprecedented atom-scale design and structural tunability, largely due to the vast number of possible organic linkers which can be utilized in their assembly. Exploration of this space of linkers allows identification of ranges of achievable material properties as well as discovery of optimal materials for a given application. Experimental exploration of the linker space has to date been quite limited due to the cost and complexity of synthesis, while high-throughput computational studies have mainly explored MOF materials based on known or readily available linkers. Here an evolutionary algorithm for de novo design of organic linkers for metal–organic frameworks is used to predict MOFs with either high methane deliverable capacity or methane accessible surface area. Known chemical reactions are applied in silico to a population of linkers to discover these MOFs. Through this design strategy, MOF candidates are found in the ten symmetric networks acs, cds, dia, hxg, lvt, nbo, pcu, rhr, sod, and tbo. The correlation between deliverable capacities and surface area is network dependent.
dc.language.iso eng
dc.publisher Royal Society of Chemistry
dc.rights Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
dc.title In silico prediction of MOFs with high deliverable capacity or internal surface area
dc.type Journal article
dc.contributor.funder Office of Basic Sciences, U.S. Department of Energy
dc.citation.journalTitle Physical Chemistry Chemical Physics
dc.citation.volumeNumber 17
dc.type.dcmi Text
dc.identifier.doihttp://dx.doi.org/10.1039/C5CP00002E
dc.identifier.pmid 25716343
dc.identifier.grantID DE-FG02-12ER16362 (Office of Basic Sciences, U.S. Department of Energy)
dc.identifier.grantID DE-FG02-03ER15456 (Office of Basic Sciences, U.S. Department of Energy)
dc.type.publication publisher version
dc.citation.firstpage 11962
dc.citation.lastpage 11973


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