DC Field | Value | Language |
---|---|---|
dc.contributor.author | Jeong, WooSeok | ko |
dc.contributor.author | Lim, Dae-Woon | ko |
dc.contributor.author | Kim, Sungjune | ko |
dc.contributor.author | Harale, Aadesh | ko |
dc.contributor.author | Yoon, Minyoung | ko |
dc.contributor.author | Suh, Myunghyun Paik | ko |
dc.contributor.author | Kim, Jihan | ko |
dc.date.accessioned | 2017-08-16T08:52:36Z | - |
dc.date.available | 2017-08-16T08:52:36Z | - |
dc.date.created | 2017-08-14 | - |
dc.date.created | 2017-08-14 | - |
dc.date.created | 2017-08-14 | - |
dc.date.issued | 2017-07 | - |
dc.identifier.citation | PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, v.114, no.30, pp.7923 - 7928 | - |
dc.identifier.issn | 0027-8424 | - |
dc.identifier.uri | http://hdl.handle.net/10203/225326 | - |
dc.description.abstract | Structural deformation and collapse in metal-organic frameworks (MOFs) can lead to loss of long-range order, making it a challenge to model these amorphous materials using conventional computational methods. In this work, we show that a structure-property map consisting of simulated data for crystalline MOFs can be used to indirectly obtain adsorption properties of structurally deformed MOFs. The structure-property map (with dimensions such as Henry coefficient, heat of adsorption, and pore volume) was constructed using a large data set of over 12000 crystalline MOFs from molecular simulations. By mapping the experimental data points of deformed SNU-200, MOF-5, and Ni-MOF-74 onto this structure-property map, we show that the experimentally deformed MOFs share similar adsorption properties with their nearest neighbor crystalline structures. Once the nearest neighbor crystalline MOFs for a deformed MOF are selected from a structure-property map at a specific condition, then the adsorption properties of these MOFs can be successfully transformed onto the degraded MOFs, leading to a new way to obtain properties of materials whose structural information is lost. | - |
dc.language | English | - |
dc.publisher | NATL ACAD SCIENCES | - |
dc.title | Modeling adsorption properties of structurally deformed metal-organic frameworks using structure-property map | - |
dc.type | Article | - |
dc.identifier.wosid | 000406189900058 | - |
dc.identifier.scopusid | 2-s2.0-85025802625 | - |
dc.type.rims | ART | - |
dc.citation.volume | 114 | - |
dc.citation.issue | 30 | - |
dc.citation.beginningpage | 7923 | - |
dc.citation.endingpage | 7928 | - |
dc.citation.publicationname | PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA | - |
dc.identifier.doi | 10.1073/pnas.1706330114 | - |
dc.contributor.localauthor | Kim, Jihan | - |
dc.contributor.nonIdAuthor | Lim, Dae-Woon | - |
dc.contributor.nonIdAuthor | Kim, Sungjune | - |
dc.contributor.nonIdAuthor | Harale, Aadesh | - |
dc.contributor.nonIdAuthor | Yoon, Minyoung | - |
dc.contributor.nonIdAuthor | Suh, Myunghyun Paik | - |
dc.description.isOpenAccess | N | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordAuthor | metal-organic framework | - |
dc.subject.keywordAuthor | deformation | - |
dc.subject.keywordAuthor | structure-property map | - |
dc.subject.keywordAuthor | Monte Carlo simulation | - |
dc.subject.keywordAuthor | transferability | - |
dc.subject.keywordPlus | HIGHLY SELECTIVE SEPARATION | - |
dc.subject.keywordPlus | FEYNMAN-HIBBS APPROACH | - |
dc.subject.keywordPlus | HYDROGEN STORAGE | - |
dc.subject.keywordPlus | METHANE STORAGE | - |
dc.subject.keywordPlus | CARBON-DIOXIDE | - |
dc.subject.keywordPlus | FORCE-FIELD | - |
dc.subject.keywordPlus | SIMULATIONS | - |
dc.subject.keywordPlus | WATER | - |
dc.subject.keywordPlus | ZEOLITES | - |
dc.subject.keywordPlus | CAPTURE | - |
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