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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| Project Status |
Completed (Fiscal Year 2017)
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| Budget Amount *help |
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2017: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2016: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2015: ¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
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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 / イオン化反応 / 電子付加反応 / 分子クラスター / DNA損傷 / SN2反応 / 分子エレクトロニクス / 溶媒再配向 / クラスター / プロトン移動 / 電子脱離 / 光イオン化 / 分子設計 / 反応設計 / 光劣化 |
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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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Report
(4 results)
Research Products
(88 results)
