Elucidation of relaxation and reaction dynamics using simulations of linear and nonlinear spectroscopy
| Project/Area Number |
22350013
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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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 | Institute for Molecular Science |
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Principal Investigator |
SAITO Shinji 分子科学研究所, 理論・計算分子科学研究領域, 教授 (70262847)
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| Project Period (FY) |
2010 – 2012
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| Project Status |
Completed (Fiscal Year 2012)
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| Budget Amount *help |
¥18,720,000 (Direct Cost: ¥14,400,000、Indirect Cost: ¥4,320,000)
Fiscal Year 2012: ¥5,590,000 (Direct Cost: ¥4,300,000、Indirect Cost: ¥1,290,000)
Fiscal Year 2011: ¥6,370,000 (Direct Cost: ¥4,900,000、Indirect Cost: ¥1,470,000)
Fiscal Year 2010: ¥6,760,000 (Direct Cost: ¥5,200,000、Indirect Cost: ¥1,560,000)
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| Keywords | 化学反応 / エネルギー緩和過程 / 三次非線形赤外分光法 / 水 / 過冷却水 / 励起エネルギー移動 / 複素比熱 / 動的不均一性 / 多時間相関関数 / 分子シミュレーション / 励起状態プロトン移動 / 不均一揺らぎ |
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| Research Abstract |
For the understanding of ultrafast dynamics, we have investigated the fluctuations and energy relaxation dynamics of intra- and inter-molecular motions in liquid water by exploiting molecular dynamics simulations. In addition, we have examined chemical reaction dynamics in solutions and proteins. For the understanding of slow dynamics, we elucidated the molecular origin of the rapid increase in isobaric specific heat of water with decreasing temperature and revealed the relationship between the temperature dependence of the lifetime of dynamic heterogeneity and fragility based on the systematic analysis of the lifetime of heterogeneous dynamics in supercooled liquids.
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Report
(4 results)
Research Products
(79 results)
