Quantitative analysis of the solvation effects of microphase-separated ionic liquids with novel theoretical methods
| Project/Area Number |
15K17809
|
|---|
| Research Category |
Grant-in-Aid for Young Scientists (B)
|
| Allocation Type | Multi-year Fund |
|---|
| Research Field |
Physical chemistry
|
|---|
| Research Institution | Kyoto University |
|---|
Principal Investigator |
|
|---|
| Project Period (FY) |
2015-04-01 – 2018-03-31
|
| Project Status |
Completed (Fiscal Year 2017)
|
| Budget Amount *help |
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2017: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2016: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2015: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
|
|---|
| Keywords | イオン液体 / 溶媒効果 / スペクトル / QM/MM / 吸収スペクトル / ソルバトクロミズム / 分子動力学法 / 電子移動 |
|---|
| 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.
|
Report
(4 results)
Research Products
(12 results)
