2023 Fiscal Year Final Research Report
Theoretical Modeling of Surfactant Aggregation Behavior
| Project/Area Number |
20H02696
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Review Section |
Basic Section 32010:Fundamental physical chemistry-related
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| Research Institution | Okayama University |
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Principal Investigator |
Koga Kenichiro 岡山大学, 異分野基礎科学研究所, 教授 (10315020)
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| Project Period (FY) |
2020-04-01 – 2024-03-31
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| Keywords | 疎水効果 / 疎水性相互作用 / 塩析効果 / 自由エネルギー計算法 / ミセル |
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| Outline of Final Research Achievements |
In order to understand and quantify the driving forces for micellization of surfactant molecules in aqueous solutions, we undertook a theoretical investigation based on a hierarchical approach. First, we developed an efficient method for calculating the solvation free energy of amphiphilic molecules. Second, we studied concentration fluctuations in aqueous solutions of alcohols and the effect of salt on the fluctuations and found that there is nanoscale heterogeneity in an aqueous solution of propanol and the time scale of the structural fluctuations is a few tens of nanoseconds. Third, in an effort to understand the size dependence of the hydrophobic interaction, we found that the osmotic second virial coefficient of a hydrophobic solute is proportional to the 6th power of the solute diameter.
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| Free Research Field |
理論物理化学
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| Academic Significance and Societal Importance of the Research Achievements |
ミセル形成の理論モデルは今のところ，具体的な界面活性剤の挙動を予測することはできない．本研究により生み出された成果（両親媒性分子の溶媒和自由エネルギーの効率的計算方法，アルコール水溶液のミクロ相分離構造の解析結果，そして疎水性相互作用の疎水性分子サイズ依存性の法則等）は，特定の分子のミセル化挙動を予測することができる理論モデルを構築に繋がる成果である．このような理論モデルが完成すれば，特定の条件でミセル化挙動を示す両親媒性分子を選択する指針が導かれ，さらには新しいタイプのミセル形成分子（DNAやペプチド等の生体分子からフラーレン等のナノ粒子までを含むもの）の開発が促進される．
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