2017 Fiscal Year Final Research Report
Direct Ab-initio Molecular Dynamics (AIMD) Study on the Effects of Micro-solvation on the Reaction Mechanisms in Hydrated Clusters.
| Project/Area Number |
15K05371
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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 | Hokkaido University |
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Principal Investigator |
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| Project Period (FY) |
2015-04-01 – 2018-03-31
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| Keywords | 理論反応設計 / 光誘起反応 / DNA修復反応 / 電子捕捉 / 媒質効果 / 宇宙分子進化 |
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| Outline of Final Research Achievements |
The reaction dynamics of micro-solvated molecules and clusters have been investigated by means of direct ab initio molecular dynamics (AIMD) method. The purposes of this study are to elucidate the dominant factor on the mechanism in the micro-solvated clusters and the effects of micro-solvation on the product reaction channels. The reaction systems used in the present study were water clusters, hydrated biphenyl molecule, and DNA base pair. It was found that the micro-solvation enhances efficiently the proton transfer reactions following the ionization and photo-irradiation.
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| Free Research Field |
量子化学、物理化学、理論化学
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