2009 Fiscal Year Final Research Report
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)
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| Project Period (FY) |
2006 – 2009
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| Keywords | 分子動力学 / 化学反応 / 溶液・コロイド / 理論化学 |
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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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Research Products
(15 results)
