2021 Fiscal Year Final Research Report
Slacking of gate adsorption behavior on pelletized metal-organic frameworks
| Project/Area Number |
20K15074
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| Research Category |
Grant-in-Aid for Early-Career Scientists
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| Allocation Type | Multi-year Fund |
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| Review Section |
Basic Section 27010:Transport phenomena and unit operations-related
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| Research Institution | Kyoto University |
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Principal Investigator |
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| Project Period (FY) |
2020-04-01 – 2022-03-31
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| Keywords | ソフト多孔性錯体 / ゲート吸着 / 成形 / 外力印加 / 自由エネルギー解析 / MOF |
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| Outline of Final Research Achievements |
Soft metal-organic frameworks (MOFs) show a peculiar adsorption behavior called "gate adsorption," but when molded into pellets with a polymer binder, the stepwise adsorption associated with the gate adsorption is smeared. In the present study, free energy analysis by molecular simulations revealed that the slacking of the gate adsorption is natural from a thermodynamic point of view. In other words, the external force exerted by the polymer binders, which prevents the expansion of MOF particles upon the gate opening, changes the free energy landscape of the system. This causes the flexible motifs within the MOF particles to undergo a structural transition at slightly different pressures from each other.
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| Free Research Field |
吸着工学
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| Academic Significance and Societal Importance of the Research Achievements |
ソフト多孔性錯体およびそのゲート吸着挙動は，現行の吸着分離プロセスを飛躍的に効率化し，環境・エネルギー問題に大きく貢献することが期待されている新規物質群である。しかし，工業利用するためには，粉末状の材料を何かしらの方法で成形する必要がある。ステップ状の吸着応答こそが，Soft MOFの優れた分離性能の根源たる性質であることに鑑みると，それが成形によって失われてしまう本緩慢化現象は解決すべき重大な課題であり，そのメカニズム，およびそれに基づいた解決策を明らかにした本研究の学術的・社会的意義は大きいと考える。
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