| Project/Area Number |
16K05675
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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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| Research Field |
Physical chemistry
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| Research Institution | Japan Atomic Energy Agency |
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Principal Investigator |
Shiga Motoyuki 国立研究開発法人日本原子力研究開発機構, システム計算科学センター, 研究主幹 (40370407)
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| Project Period (FY) |
2016-04-01 – 2020-03-31
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| Project Status |
Completed (Fiscal Year 2019)
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| Budget Amount *help |
¥5,200,000 (Direct Cost: ¥4,000,000、Indirect Cost: ¥1,200,000)
Fiscal Year 2019: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2018: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2017: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2016: ¥3,250,000 (Direct Cost: ¥2,500,000、Indirect Cost: ¥750,000)
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| Keywords | グリーンケミストリー / 計算化学 / 水 / 化学反応 / 第一原理計算 / 水溶液 / 反応機構 / 有機反応 / 第一原理分子動力学 / 分子動力学 |
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| Outline of Final Research Achievements |
From the viewpoint of green chemistry, the use of abundant and non-toxic water has attracted attention, and reaction control technology using aqueous solutions has advanced. For better reaction design, detailed knowledge of how the reaction proceeds in an aqueous solution and the role played by water is required, but existing experimental methods have limitations. In this research, we have clarified the detailed reaction mechanism and the role played by water, targeting organic reactions in high-temperature water using computational chemistry techniques. Through this research, we have established a novel free energy calculation technique for reactions in solution using multi-scale molecular dynamics and first-principles molecular dynamics methods.
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| Academic Significance and Societal Importance of the Research Achievements |
この計算化学的研究によって、高温水中における有機反応の詳細な反応機構と、水の果たす役割への理解が飛躍的に進んだ。特に、温度や酸性度など、様々な実験条件において反応速度が変化する原因を突き止めることができた。今後、計算結果から高温水中における新たな有機合成ルートを探査、予測し、実験で実証可能なものを導き出す可能性に繋がった。また、溶液反応自由エネルギー計算技術は、高温水のみならず、幅広い応用が期待できる。
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