Revealing mechanism of propagation of local structural change induced by adsorption
| Project/Area Number |
17K14461
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Inorganic chemistry
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| Research Institution | Nagoya University |
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Principal Investigator |
Hijikata Yuh 名古屋大学, トランスフォーマティブ生命分子研究所, 特任助教 (70622562)
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| Project Period (FY) |
2017-04-01 – 2019-03-31
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| Project Status |
Completed (Fiscal Year 2018)
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| Budget Amount *help |
¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2018: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
Fiscal Year 2017: ¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
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| Keywords | 理論計算 / 配位高分子 / 多孔性配位高分子 |
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| Outline of Final Research Achievements |
We revealed local structural destabilization of one of metal organic frameworks, which was induced by gas capture. Destabilization of whole of the framework, however, was little. This means adsorption phenomenon in the framework would be realized with low energy barrier. In addition, we revealed that function of selective gas adsorption originate from the presence of fragments in other framework, which can occupy the main interaction site in the framework.
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| Academic Significance and Societal Importance of the Research Achievements |
多孔性配位高分子は機能性材料の一つとして注目され実用化が検討されている一方で、物理化学的なその性質の理解というのはあまり進んでいない。本研究は、現在の多孔性配位高分子分野において受け入れられてしまっている骨格の柔軟性に対する定性的理解に対し、理論計算によ骨格不安定化・安定化に対する理論的理解の一部になると考えられるものである。
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Report
(3 results)
Research Products
(16 results)
