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pubmed-article:21030651rdf:typepubmed:Citationlld:pubmed
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pubmed-article:21030651pubmed:issue6004lld:pubmed
pubmed-article:21030651pubmed:dateCreated2010-10-29lld:pubmed
pubmed-article:21030651pubmed:abstractTextUnderstanding the molecular details of CO(2)-sorbent interactions is critical for the design of better carbon-capture systems. Here we report crystallographic resolution of CO(2) molecules and their binding domains in a metal-organic framework functionalized with amine groups. Accompanying computational studies that modeled the gas sorption isotherms, high heat of adsorption, and CO(2) lattice positions showed high agreement on all three fronts. The modeling apportioned specific binding interactions for each CO(2) molecule, including substantial cooperative binding effects among the guest molecules. The validation of the capacity of such simulations to accurately model molecular-scale binding bodes well for the theory-aided development of amine-based CO(2) sorbents. The analysis shows that the combination of appropriate pore size, strongly interacting amine functional groups, and the cooperative binding of CO(2) guest molecules is responsible for the low-pressure binding and large uptake of CO(2) in this sorbent material.lld:pubmed
pubmed-article:21030651pubmed:commentsCorrectionshttp://linkedlifedata.com/r...lld:pubmed
pubmed-article:21030651pubmed:languageenglld:pubmed
pubmed-article:21030651pubmed:journalhttp://linkedlifedata.com/r...lld:pubmed
pubmed-article:21030651pubmed:statusPubMed-not-MEDLINElld:pubmed
pubmed-article:21030651pubmed:monthOctlld:pubmed
pubmed-article:21030651pubmed:issn1095-9203lld:pubmed
pubmed-article:21030651pubmed:authorpubmed-author:ShimizuGeorge...lld:pubmed
pubmed-article:21030651pubmed:authorpubmed-author:WooTom KTKlld:pubmed
pubmed-article:21030651pubmed:authorpubmed-author:AlaviSamanSlld:pubmed
pubmed-article:21030651pubmed:authorpubmed-author:Vaidhyanathan...lld:pubmed
pubmed-article:21030651pubmed:authorpubmed-author:IremongerSimo...lld:pubmed
pubmed-article:21030651pubmed:authorpubmed-author:BoydPeter GPGlld:pubmed
pubmed-article:21030651pubmed:issnTypeElectroniclld:pubmed
pubmed-article:21030651pubmed:day29lld:pubmed
pubmed-article:21030651pubmed:volume330lld:pubmed
pubmed-article:21030651pubmed:ownerNLMlld:pubmed
pubmed-article:21030651pubmed:authorsCompleteYlld:pubmed
pubmed-article:21030651pubmed:pagination650-3lld:pubmed
pubmed-article:21030651pubmed:year2010lld:pubmed
pubmed-article:21030651pubmed:articleTitleDirect observation and quantification of CO? binding within an amine-functionalized nanoporous solid.lld:pubmed
pubmed-article:21030651pubmed:affiliationDepartment of Chemistry, University of Calgary, Calgary T2N 1N4, Canada. vvramana@ucalgary.calld:pubmed
pubmed-article:21030651pubmed:publicationTypeJournal Articlelld:pubmed
pubmed-article:21030651pubmed:publicationTypeResearch Support, Non-U.S. Gov'tlld:pubmed
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