| Project/Area Number |
17H03097
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Green/Environmental chemistry
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| Research Institution | Shinshu University (2019)
Kyoto University (2017-2018) |
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Principal Investigator |
Tanaka Hideki 信州大学, 先鋭領域融合研究群先鋭材料研究所, 教授(特定雇用) (80376368)
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| Co-Investigator(Kenkyū-buntansha) |
近藤 篤 成蹊大学, 理工学部, 研究員 (60533619)
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| Project Period (FY) |
2017-04-01 – 2020-03-31
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| Project Status |
Completed (Fiscal Year 2019)
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| Budget Amount *help |
¥18,460,000 (Direct Cost: ¥14,200,000、Indirect Cost: ¥4,260,000)
Fiscal Year 2019: ¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
Fiscal Year 2018: ¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000)
Fiscal Year 2017: ¥13,260,000 (Direct Cost: ¥10,200,000、Indirect Cost: ¥3,060,000)
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| Keywords | 金属有機構造体 / 水同位体 / 量子力学的効果 / 経路積分ab initio MD / Ab initio PIMDシミュレーション / in silicoスクリーニング / In silicoスクリーニング / 金属-有機構造体 / Feynman経路積分法 / 粉末X線回折測定 |
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| Outline of Final Research Achievements |
From a number of reports on the synthesis of metal-organic frameworks (MOFs), we have chosen a Ca complex [Ca(C4O4)(H2O)]n with hydrophilic nanospaces and excellent thermal stability. Water isotope adsorption isotherms and in situ powder X-ray diffraction measurements for the Ca complex were performed, and we experimentally confirmed that the Ca complex has the ability to specifically recognize water isotope molecules (H2O and D2O). Moreover, we conducted ab-initio molecular dynamics simulation using Feynman's path integral method, and it was clarified that the molecular recognition ability of the Ca complex came from recognizing the minute difference in the hydrogen bonding strengh between H2O and D2O caused by quantum effects.
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| Academic Significance and Societal Importance of the Research Achievements |
本研究によって，究極の水同位体分子認識能を有する材料の探索・開発に資する重要な知見を得ることができた。また，多孔性材料が構造変形することによって，水同位体分子における微小な水素結合力の差異を認識する現象はこれまでに報告例が無く，極めて新規的な研究成果であると言える。以上の成果は，高付加価値同位体の分離技術開発，水素結合の構造・動力学に関する基礎研究，計算科学の発展のそれぞれに資するものと期待される。
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