Free energy calculation of molecular assemblies
| Project/Area Number |
18066020
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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 | Nagoya University (2008-2009)
Institute for Molecular Science (2006-2007) |
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Principal Investigator |
OKAZAKI Susumu Nagoya University, 大学院・工学研究科, 教授 (70194339)
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| Co-Investigator(Kenkyū-buntansha) |
YAMADA Atsushi 名古屋大学, 大学院・工学研究科, 助教 (10390676)
三浦 伸一 分子科学研究所, 計算分子科学研究系, 助手 (10282865)
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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 |
¥16,600,000 (Direct Cost: ¥16,600,000)
Fiscal Year 2009: ¥2,700,000 (Direct Cost: ¥2,700,000)
Fiscal Year 2008: ¥5,100,000 (Direct Cost: ¥5,100,000)
Fiscal Year 2007: ¥5,100,000 (Direct Cost: ¥5,100,000)
Fiscal Year 2006: ¥3,700,000 (Direct Cost: ¥3,700,000)
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| Keywords | 分子動力学 / 化学反応 / 溶液・コロイド / 理論化学 / 分子動力学法 / 自由エネルギー / 量子ダイナミクス / ミセル / プロトン移動 / (D)分子動力学 / (E)化学反応 / (H)溶液・コロイド / (P)理論化学 / 熱力学積分法 / 球状ミセル / 可溶化反応 / 量子古典混合系近似 / 量子効果 / プロトン移動反応 / マイクロエマルジョン / 付加反応 |
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| Research Abstract |
Materials consist of numerous molecules, and chemical reactions take place in these molecular assemblies. In this study, computer simulations have been performed in order to elucidate molecular behaviors of chemical reactions from a microscopic view. We focus on two chemical reactions : (1) solubilization, which is represented by a phenomenon that a detergent removes dirt, from a microscopic view, insertion of a solute molecule into a spherical micelle core, and (2) proton transfer reaction, which is a transfer of a nucleus of a hydrogen atom.
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Report
(6 results)
Research Products
(34 results)
