2010 Fiscal Year Final Research Report
New Development of Kramers-Fokker-Planck Equation of Polyatomic Molecules
| Project/Area Number |
20550011
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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 |
NAGAOKA Masataka Nagoya University, 情報科学研究科, 教授 (50201679)
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| Project Period (FY) |
2008 – 2010
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| Keywords | 化学反応 / 計算科学 / 化学物理 / 原子・分子物理 / シミュレーション工学 / 自己組織化 / 非平衡 |
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| Research Abstract |
How is the dynamics in condensed system recognized? We tried to understand its characteristics from the viewpoint of energy relaxation processes from an HF molecule to its surrounding water solvent system.
Since the dynamics in condensed system should be considered on the basis of stochastic theory, observables must be statistically calculated. Therefore, the super-multi concurrent molecular dynamics simulation system was developed.
From those simulations of energy relaxation process using the system involved, it is found that solvated water molecules around the vibrationally excited HF molecule requires their internal vibrational modes for energy transfer. Such energy transfer pathway depends on vibrational vector of excitation mode of the HF molecule. It is concluded that intra-molecular vibrational couplings are dominant on the energy relaxation process.
In relation to the Kramers-Fokker-Planck equation modeled condensed systems, furthermore, it was investigated to select which coordinates systems could represent molecular dynamics. We considered that time scales of observables should be introduced in correspondence with molecular fluctuation. It was found that the characteristics depend properly on the time window size.
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