Direct ab-initio MD Study on real time reaction dynamics of solvation clusters.
| Project/Area Number |
21550002
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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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) |
2009 – 2011
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| Project Status |
Completed (Fiscal Year 2011)
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| Budget Amount *help |
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2011: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2010: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2009: ¥3,120,000 (Direct Cost: ¥2,400,000、Indirect Cost: ¥720,000)
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| Keywords | クラスター / 反応動力学 / 微視的溶媒和 / イオン化 / 電子捕捉 / SN2反応 / 溶媒和電子 / 氷表面 / 密度汎関数法 / 分子動力学法 / アブイニシオ法 / 溶媒和 / 再配向 / ダイナミクス |
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| Research Abstract |
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 channels in clusters, and to develop a new technique to control the reaction channels. It was found that the temperature of cluster dominates on the reaction channel in case of ionization.
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Report
(4 results)
Research Products
(102 results)
