Development of combined plane wave and localized orbital electronic structure calculation and application of proton transfer in hydrophobic nano structure
| Project/Area Number |
18K05035
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Review Section |
Basic Section 32010:Fundamental physical chemistry-related
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| Research Institution | Hiroshima University (2020)
Yokohama City University (2018-2019) |
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Principal Investigator |
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| Project Period (FY) |
2018-04-01 – 2021-03-31
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| Project Status |
Completed (Fiscal Year 2020)
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| Budget Amount *help |
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2020: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2019: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2018: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
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| Keywords | プロトン移動 / 疎水ナノ細孔 / ハイブリッド法 / 電子状態計算 / プロトン移動、 / 電子状態 |
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| Outline of Final Research Achievements |
To understand the fast proton transfer mechanism in hydrophobic nano pore, we theoretically analyzed the hydrogen bond networks and proton transfer reaction in carbon nanotube, which is an example of hydrophobic nano pore. For this analysis, we developed the combined plane wave and localized basis set (CPLB) method, which can treat both large scale electronic structure calculation and high accurate calculation for local part such as proton transfer region. By using our developed CPLB method, we clearly found the characteristic hydrogen bond structure in carbon nanotube because the hydrogen in hydrogen bond was located to near the center between two oxygen in carbon nanotube due to the confined structure of water cluster. In addition, we also analyzed the H/D isotope effect in the proton/deuteron transfer reaction in carbon nanotube.
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| Academic Significance and Societal Importance of the Research Achievements |
プロトン移動は最も単純な化学反応であり、生体反応や材料開発において重要な役割を担っている。特に材料開発において、高速にプロトンを移動させることが出来れば、燃料電池の電解質の高性能化や新規機能材料の創出につながると期待されている。これまでに疎水性ナノ細孔中で高速にプロトンが移動することが実験的に観測されているが、その機構は理解されていない。このような社会的背景の中、分子シミュレーションを活用した本研究により、疎水ナノ細孔という不均一場での高精度プロトン移動機構の解析を可能とするための新規方法論の開発は重要であり、得られた結果は今後のより詳細なプロトン移動機構の解析につながる重要な成果である。
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Report
(4 results)
Research Products
(20 results)
