In Silico Discovery of High Deliverable Capacity Metal-Organic Frameworks

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dc.citation.firstpage186en_US
dc.citation.issueNumber1en_US
dc.citation.journalTitleThe Journal of Physical Chemistry Cen_US
dc.citation.lastpage195en_US
dc.citation.volumeNumber119en_US
dc.contributor.authorBao, Yien_US
dc.contributor.authorMartin, Richard L.en_US
dc.contributor.authorSimon, Coryen_US
dc.contributor.authorHaranczyk, Maciejen_US
dc.contributor.authorSmit, Berenden_US
dc.contributor.authorDeem, Michael W.en_US
dc.date.accessioned2015-01-16T16:13:07Zen_US
dc.date.available2015-01-16T16:13:07Zen_US
dc.date.issued2015en_US
dc.description.abstractMetal-organic frameworks (MOFs) are actively being explored as potential adsorbed natural gas storage materials for small vehicles. Experimental exploration of potential materials is limited by the throughput of synthetic chemistry. We here describe a computational methodology to complement and guide these experimental efforts. The method uses known chemical transformations in silico to identify MOFs with high methane deliverable capacity. The procedure explicitly considers synthesizability with geometric requirements on organic linkers. We efficiently search the composition and conformation space of organic linkers for 9 MOF networks, finding 48 materials with higher predicted deliverable capacity (at 65 bar storage, 5.8 bar depletion, and 298 K) than MOF-5 in 4 of the 9 networks. The best material has a predicted deliverable capacity 8% higher than that of MOF-5.en_US
dc.identifier.citationBao, Yi, Martin, Richard L., Simon, Cory, et al.. "In Silico Discovery of High Deliverable Capacity Metal-Organic Frameworks." <i>The Journal of Physical Chemistry C,</i> 119, no. 1 (2015) American Chemical Society: 186-195. http://dx.doi.org/10.1021/jp5123486.en_US
dc.identifier.doihttp://dx.doi.org/10.1021/jp5123486en_US
dc.identifier.urihttps://hdl.handle.net/1911/78924en_US
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.rightsThis is an author's peer-reviewed final manuscript, as accepted by the publisher. The published article is copyrighted by the American Chemical Society.en_US
dc.subject.keywordMOFen_US
dc.subject.keywordmethane storageen_US
dc.subject.keyworddeliverable capacityen_US
dc.titleIn Silico Discovery of High Deliverable Capacity Metal-Organic Frameworksen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpost-printen_US
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