| Budget Amount *help |
¥9,750,000 (Direct Cost: ¥7,500,000、Indirect Cost: ¥2,250,000)
Fiscal Year 2019: ¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
Fiscal Year 2018: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
Fiscal Year 2017: ¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000)
Fiscal Year 2016: ¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000)
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| Outline of Final Research Achievements |
Phase space structures in the vicinity of transition state were investigated with the focus on the effects of surrounding molecules. As the target system, the effect of the presence of Ar on the isomerization reaction HCN->CNH was investigated. The potential energy surface function is developed based on ab initio calculations, and phase space structures in the transition state region were extracted through classical trajectory simulations. Subsequently, the reactivity, that is, whether the reaction occurs or not from a given initial condition, was learned as a function of the initial condition. The prediction accuracy was found to be greater than 95 %, indicating that the machine learning captured the features of the phase space that affect the reactivity. Subsequent analyses on the machine learning results revealed the importance of each coordinate in the initial condition.
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