| Project/Area Number |
18066018
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| Research Category |
Grant-in-Aid for Scientific Research on Priority Areas
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| Allocation Type | Single-year Grants |
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| Review Section |
Science and Engineering
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| Research Institution | Institute for Molecular Science |
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Principal Investigator |
SAITO Shinji Institute for Molecular Science, 理論・計算分子科学研究領域, 教授 (70262847)
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| Co-Investigator(Kenkyū-buntansha) |
TANIMURA Yoshitaka 京都大学, 理学系研究科, 教授 (20270465)
MIYAZAKI Kunimasa 高知工科大学, 総合研究所, 准教授 (40449913)
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| Co-Investigator(Renkei-kenkyūsha) |
KIM Kang 分子科学研究所, 理論・計算分子科学研究領域, 助教 (20442527)
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| Project Period (FY) |
2006 – 2009
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| Project Status |
Completed (Fiscal Year 2009)
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| Budget Amount *help |
¥16,500,000 (Direct Cost: ¥16,500,000)
Fiscal Year 2009: ¥2,700,000 (Direct Cost: ¥2,700,000)
Fiscal Year 2008: ¥4,600,000 (Direct Cost: ¥4,600,000)
Fiscal Year 2007: ¥6,000,000 (Direct Cost: ¥6,000,000)
Fiscal Year 2006: ¥3,200,000 (Direct Cost: ¥3,200,000)
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| Keywords | 理論化学 / 時間・空間的不均一ダイナミクス / 二次元赤外分光法 / 分子シミュレーション / 多時間相関関数 / 不均一性の寿命 / 水 / 複素比熱 / エネルギー緩和 / 空間・時間的不均一ダイナミクス / 2次元赤外分光法 / 構造変化ダイナミクス / 不均一性の減衰 / 非平衡分子動力学法 / 非線形赤外分光法 / 分子動力学法 / 分子間運動 / 緩和現象 / 過冷却水 / 2次元ラマン分光法 / 分子動力学計算法 / 運動のスローイングダウン / 水素結合ネットワーク構造変化 |
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| Research Abstract |
We have been investigating fluctuations and relaxations in spatial and temporal heterogeneous dynamics. We developed a first-principal method to calculate third-order nonlinear spectroscopy. We resolved the fluctuations and energy relaxation dynamics intermolecular dynamics of liquid water and ice and presented a molecular picture for the intermolecular dynamics in water which have been observed in recent experiments. We investigated heterogeneous dynamics by means of three-time correlation functions. As a result, it was revealed that the newly introduced three-time correlation function is sensitive to the heterogeneous dynamics and couplings of correlated motions over a wide range of time scales which are hidden in the conventional two-time correlation functions. In addition to these studies, we studied the anomalous temperature dependence of constant pressure heat capacity, C_P, of water by using the complex heat capacity calculated from molecular dynamics simulation. The present study revealed the spatial and temporal energy fluctuation that produces sudden increase in C_P with decreasing temperature.
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