2017 Fiscal Year Final Research Report
Quantitative analysis of the solvation effects of microphase-separated ionic liquids with novel theoretical methods
| Project/Area Number |
15K17809
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Physical chemistry
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| Research Institution | Kyoto University |
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Principal Investigator |
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| Project Period (FY) |
2015-04-01 – 2018-03-31
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| Keywords | イオン液体 / 溶媒効果 / スペクトル / QM/MM |
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| Outline of Final Research Achievements |
Quantitative and efficient QM/MM-MD-based methods have been developed to calculate absorption spectrum of dye molecules and electron-transfer free energies in ionic liquids. An approach was introduced to map small spacial regions to polar or non-polar regions and then combined with the developed methods, which enables us to understand in detail the origin of the unique solvation effects of the microphase-separated ionic liquids at the atomic level.
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| Free Research Field |
理論化学
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