Structural analysis for molecular assembly in aqueous solution by experimental and theoretical methods
| Project/Area Number |
17K14496
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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 |
Polymer chemistry
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| Research Institution | Ariake National College of Technology |
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Principal Investigator |
OKOBIRA Tadashi 有明工業高等専門学校, 創造工学科, 教授 (60629210)
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| Project Period (FY) |
2017-04-01 – 2020-03-31
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| Project Status |
Completed (Fiscal Year 2019)
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| Budget Amount *help |
¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2019: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2018: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2017: ¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000)
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| Keywords | ミセル / 計算化学 / 分子動力学シミュレーション / 小角X線散乱 / SAXS / 分子動力学法 / 分子集合体 / 高分子構造・物性 |
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| Outline of Final Research Achievements |
Micelles are used as various functional materials such as drag delivery system, reaction site for polymerization and detergent. Therefore, we have to understand the 3D structure of micelles in aqueous solution, and their information play important role to create a novel functional material. Small-angle X-ray scattering (SAXS) provides nanoscale information about size and shape for disperse particle. However, it is difficult to understand a detail of the 3D configuration of the aggregate of the molecule forming the micelles with only SAXS. In this study, the 3D configuration of micelles was evaluated by combination of the computational chemistry method and SAXS.
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| Academic Significance and Societal Importance of the Research Achievements |
新しい機能性分子や機能性材料を創製する際、その立体構造に関する情報は非常に重要であり、時限的または各種条件にて生じる構造変化に伴う相互作用の理解は、医療や工学など、様々な分野において重要である。本研究課題で提案する手法は、ミセルの三次元構造を可視化することができ、さらに安定性や動的挙動を知ることができる。また、計算化学では初期構造モデルがその計算時間に大きく影響することはよく知られているが、実験的手法により得られる情報を基に初期構造および計算条件等を構築することができれば、計算時間の大幅な短縮に繋がる。
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Report
(4 results)
Research Products
(13 results)
