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- Publisher Website: 10.1073/pnas.1416417112
- Scopus: eid_2-s2.0-84929484881
- PMID: 25901326
- WOS: WOS:000353953800035
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Article: Heterogeneity of functional groups in a metal-organic framework displays magic number ratios
Title | Heterogeneity of functional groups in a metal-organic framework displays magic number ratios |
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Authors | |
Keywords | Metal-organic framework Monte Carlo simulation Out of equilibrium Polycrystalline |
Issue Date | 2015 |
Citation | Proceedings of the National Academy of Sciences of the United States of America, 2015, v. 112, n. 18, p. 5591-5596 How to Cite? |
Abstract | Multiple organic functionalities can now be apportioned into nanoscale domains within a metal-coordinated framework, posing the following question: how do we control the resulting combination of "heterogeneity and order"? Here, we report the creation of a metal-organic framework, MOF-2000, whose two component types are incorporated in a 2:1 ratio, even when the ratio of component types in the starting solution is varied by an order of magnitude. Statistical mechanical modeling suggests that this robust 2:1 ratio has a nonequilibrium origin, resulting from kinetic trapping of component types during framework growth. Our simulations show how other "magic number" ratios of components can be obtained by modulating the topology of a framework and the noncovalent interactions between component types, a finding that may aid the rational design of functional multicomponent materials. |
Persistent Identifier | http://hdl.handle.net/10722/333628 |
ISSN | 2023 Impact Factor: 9.4 2023 SCImago Journal Rankings: 3.737 |
ISI Accession Number ID |
DC Field | Value | Language |
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dc.contributor.author | Sue, Andrew C.H. | - |
dc.contributor.author | Mannige, Ranjan V. | - |
dc.contributor.author | Deng, Hexiang | - |
dc.contributor.author | Cao, Dennis | - |
dc.contributor.author | Wang, Cheng | - |
dc.contributor.author | Gándara, Felipe | - |
dc.contributor.author | Stoddart, J. Fraser | - |
dc.contributor.author | Whitelam, Stephen | - |
dc.contributor.author | Yaghi, Omar M. | - |
dc.date.accessioned | 2023-10-06T05:21:08Z | - |
dc.date.available | 2023-10-06T05:21:08Z | - |
dc.date.issued | 2015 | - |
dc.identifier.citation | Proceedings of the National Academy of Sciences of the United States of America, 2015, v. 112, n. 18, p. 5591-5596 | - |
dc.identifier.issn | 0027-8424 | - |
dc.identifier.uri | http://hdl.handle.net/10722/333628 | - |
dc.description.abstract | Multiple organic functionalities can now be apportioned into nanoscale domains within a metal-coordinated framework, posing the following question: how do we control the resulting combination of "heterogeneity and order"? Here, we report the creation of a metal-organic framework, MOF-2000, whose two component types are incorporated in a 2:1 ratio, even when the ratio of component types in the starting solution is varied by an order of magnitude. Statistical mechanical modeling suggests that this robust 2:1 ratio has a nonequilibrium origin, resulting from kinetic trapping of component types during framework growth. Our simulations show how other "magic number" ratios of components can be obtained by modulating the topology of a framework and the noncovalent interactions between component types, a finding that may aid the rational design of functional multicomponent materials. | - |
dc.language | eng | - |
dc.relation.ispartof | Proceedings of the National Academy of Sciences of the United States of America | - |
dc.subject | Metal-organic framework | - |
dc.subject | Monte Carlo simulation | - |
dc.subject | Out of equilibrium | - |
dc.subject | Polycrystalline | - |
dc.title | Heterogeneity of functional groups in a metal-organic framework displays magic number ratios | - |
dc.type | Article | - |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.doi | 10.1073/pnas.1416417112 | - |
dc.identifier.pmid | 25901326 | - |
dc.identifier.scopus | eid_2-s2.0-84929484881 | - |
dc.identifier.volume | 112 | - |
dc.identifier.issue | 18 | - |
dc.identifier.spage | 5591 | - |
dc.identifier.epage | 5596 | - |
dc.identifier.eissn | 1091-6490 | - |
dc.identifier.isi | WOS:000353953800035 | - |