Modeling adsorption properties of structurally deformed metal-organic frameworks using structure-property map
DC Field | Value | Language |
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dc.contributor.author | Jeong, WooSeok | - |
dc.contributor.author | Lim, Dae-Woon | - |
dc.contributor.author | Kim, Sungjune | - |
dc.contributor.author | Harale, Aadesh | - |
dc.contributor.author | Yoon, Minyoung | - |
dc.contributor.author | Suh, Myunghyun Paik | - |
dc.contributor.author | Kim, Jihan | - |
dc.date.available | 2020-02-27T17:44:44Z | - |
dc.date.created | 2020-02-06 | - |
dc.date.issued | 2017-07-25 | - |
dc.identifier.issn | 0027-8424 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/gachon/handle/2020.sw.gachon/5907 | - |
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 | 영어 | - |
dc.language.iso | en | - |
dc.publisher | NATL ACAD SCIENCES | - |
dc.relation.isPartOf | PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA | - |
dc.subject | HIGHLY SELECTIVE SEPARATION | - |
dc.subject | HYDROGEN STORAGE | - |
dc.subject | METHANE STORAGE | - |
dc.subject | FORCE-FIELD | - |
dc.subject | SIMULATIONS | - |
dc.subject | ZEOLITES | - |
dc.subject | CAPTURE | - |
dc.subject | WATER | - |
dc.subject | COMPUTATION | - |
dc.subject | STABILITY | - |
dc.title | Modeling adsorption properties of structurally deformed metal-organic frameworks using structure-property map | - |
dc.type | Article | - |
dc.type.rims | ART | - |
dc.description.journalClass | 1 | - |
dc.identifier.wosid | 000406189900058 | - |
dc.identifier.doi | 10.1073/pnas.1706330114 | - |
dc.identifier.bibliographicCitation | PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, v.114, no.30, pp.7923 - 7928 | - |
dc.identifier.scopusid | 2-s2.0-85025802625 | - |
dc.citation.endPage | 7928 | - |
dc.citation.startPage | 7923 | - |
dc.citation.title | PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA | - |
dc.citation.volume | 114 | - |
dc.citation.number | 30 | - |
dc.contributor.affiliatedAuthor | Yoon, Minyoung | - |
dc.type.docType | 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 | HYDROGEN STORAGE | - |
dc.subject.keywordPlus | METHANE STORAGE | - |
dc.subject.keywordPlus | FORCE-FIELD | - |
dc.subject.keywordPlus | SIMULATIONS | - |
dc.subject.keywordPlus | ZEOLITES | - |
dc.subject.keywordPlus | CAPTURE | - |
dc.subject.keywordPlus | WATER | - |
dc.subject.keywordPlus | COMPUTATION | - |
dc.subject.keywordPlus | STABILITY | - |
dc.relation.journalResearchArea | Science & Technology - Other Topics | - |
dc.relation.journalWebOfScienceCategory | Multidisciplinary Sciences | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
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