| Project/Area Number |
11640503
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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 | Nagoya University |
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Principal Investigator |
SAITO Shinji Nagoya University, Graduate School of Science, Associate Professor, 大学院・理学研究科, 助教授 (70262847)
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| Project Period (FY) |
1999 – 2000
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| Project Status |
Completed (Fiscal Year 2000)
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| Budget Amount *help |
¥3,500,000 (Direct Cost: ¥3,500,000)
Fiscal Year 2000: ¥1,900,000 (Direct Cost: ¥1,900,000)
Fiscal Year 1999: ¥1,600,000 (Direct Cost: ¥1,600,000)
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| Keywords | chemical reactions in solution / proton transfer in ice / nonlinear spectroscopies of liquids / vibrational relaxation / infrared spectroscopy / two-dimensional IR spectrum / liquid-solid phase transition / 高次非線形分光 / 分子動力学法 / 振動緩和ダイナミクス / 密度行列発展方程式 / 2次元ラマン分光法 / 2次元赤外分光法 |
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| Research Abstract |
In this research project, I have been investigating proton transfer in ice, higher order nonlinear spectroscopies of liquids, and freezing mechanism of liquid water.
1. Fast Proton Transfer (PT) in Ice
We have analyzed potential energy surface and reaction coordinate along PT in ice by using a QM/MM method. In ice, one of four interactions between H_3O^+ and surrounding molecules is repulsive and a large structure change such as a shrinkage of distance between oxygen atoms cannot take place. These two crucial elements result in a small energy barrier along PT in ice. Therefore, PT in ice is fast, though the detailed mechanism of PT in ice is quite different from that in liquid.
2. Higher Order Nonlinear Spectroscopies of Liquids
We have analyzed one- and two-dimensional infrared spectroscopies of HDO in heavy by using 'generalized Quantum Master equation'. In the method, solvent fluctuations are properly considered in the dynamics of the density matrix of the vibrational states of a HDO molecule. Thus, it is possible to analyze any kinds of vibrational relaxation and vibrational spectroscopies in condensed phases. Two-dimensional Raman signal of liquid CS_3 is also investigated based on molecular dynamics simulation.
3. Liquid-Solid Phase Transition of Molecular Liquids
We have analyzed the liquid-solid phase transitions of a stockmayer fluid and liquid water by using a constant temperature and constant pressure molecular dynamics. Multicanonical monte carlo and replica exchange methods are also employed in the calculation of water.
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