Direct Ab-initio Molecular Dynamics (MD) Study on the Ionization and Electron Capture Dynamics of Micro-Solvated Clusters
| Project/Area Number |
24550001
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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 |
TACHIKAWA Hiroto 北海道大学, 工学(系)研究科(研究院), 助教 (10207045)
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| Project Period (FY) |
2012-04-01 – 2015-03-31
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| Project Status |
Completed (Fiscal Year 2014)
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| Budget Amount *help |
¥5,590,000 (Direct Cost: ¥4,300,000、Indirect Cost: ¥1,290,000)
Fiscal Year 2014: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2013: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2012: ¥3,380,000 (Direct Cost: ¥2,600,000、Indirect Cost: ¥780,000)
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| Keywords | 反応動力学 / 光イオン化 / 電子捕捉 / DNA損傷 / プロトン移動 / 溶媒和電子 / アブイニシオ計算 / 密度汎関数計算 / クラスター / イオン化 / 電子付加 / 溶媒和 / フェムト秒 / 溶媒再配向 / SN2反応 / DNA修復 / 光劣化 / 反応モデル / 分子動力学 / 電子脱離 / 光反応 / 分子軌道法 |
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| Outline of Final Research Achievements |
Reaction dynamics of micro-solvated molecules have been investigated by means of direct ab-initio molecular dynamics (MD) method. The purposes of this study are to elucidate the dominant factor on the reaction mechanism in micro-solvated clusters, and the effects of micro-solvation on the product reaction channels. The reaction systems used in the present study were water cluster, hydrated DNA base pair, hydrated thymine dimer, and oxygen molecule. It was found that the micro-solvation enhances efficiently proton transfer reactions following the ionization.
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Report
(4 results)
Research Products
(53 results)
