| Budget Amount *help |
¥17,680,000 (Direct Cost: ¥13,600,000、Indirect Cost: ¥4,080,000)
Fiscal Year 2023: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2022: ¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2021: ¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2020: ¥6,890,000 (Direct Cost: ¥5,300,000、Indirect Cost: ¥1,590,000)
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| Outline of Final Research Achievements |
We have developed a computational method that introduces externally induced forces and studied the principle of unique chemical reactions in mechanochemistry. Although there has been a rapid increase in the number of experimental reports showing that mechanical stimuli change the selectivity of chemical reactions, the theoretical understanding of this phenomenon has not yet progressed. The experimental results that depolymerization is prioritized over side chain hydrolysis in the hydrolysis of chitin using a ball mill, the computational results showing that the Fischer-Tropsch reaction activity can deviate from the BEP rule in response to external force stimulation of a high-index interface, and the computational results showing that a narrow reaction field changes selectivity in cyclopropanation reactions using a ball mill were reported. The reaction mechanism under mechanical stimuli was elucidated. The developed program is available on GitHub.
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