• Search Research Projects
  • Search Researchers
  • How to Use
  1. Back to previous page

Theoretical Modeling of Surfactant Aggregation Behavior

Research Project

Project/Area Number 20H02696
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Review Section Basic Section 32010:Fundamental physical chemistry-related
Research InstitutionOkayama University

Principal Investigator

Koga Kenichiro  岡山大学, 異分野基礎科学研究所, 教授 (10315020)

Project Period (FY) 2020-04-01 – 2024-03-31
Project Status Completed (Fiscal Year 2023)
Budget Amount *help
¥15,990,000 (Direct Cost: ¥12,300,000、Indirect Cost: ¥3,690,000)
Fiscal Year 2023: ¥3,380,000 (Direct Cost: ¥2,600,000、Indirect Cost: ¥780,000)
Fiscal Year 2022: ¥2,860,000 (Direct Cost: ¥2,200,000、Indirect Cost: ¥660,000)
Fiscal Year 2021: ¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2020: ¥5,200,000 (Direct Cost: ¥4,000,000、Indirect Cost: ¥1,200,000)
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 / 界面活性剤 / 自由エネルギー / 理論モデリング
Outline of Research at the Start

ミセルの安定化は凝集体成長促進力と拮抗力のバランスにより実現する.しかし,それぞれの主要因子の正確な同定はなされていないため,ミセル化の現象論は凝集体形成挙動の定性的描像を与えるが,特定の界面活性剤のミセル化挙動とその温度応答性・溶媒組成依存性を予測することはできない.本研究は,凝集体形成自由エネルギーに寄与する複数の因子を分子シミュレーション・自由エネルギー計算法に基づき評価し,凝集体成長の促進力と拮抗力の実体を解明する.解析により得られるミセル形成駆動力の定量的知見を基に,ミセル化の理論モデルを構築する.

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.

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.

Report

(5 results)
  • 2023 Annual Research Report   Final Research Report ( PDF )
  • 2022 Annual Research Report
  • 2021 Annual Research Report
  • 2020 Annual Research Report
  • Research Products

    (24 results)

All 2024 2023 2022 2021 2020 Other

All Int'l Joint Research (1 results) Journal Article (10 results) (of which Int'l Joint Research: 1 results,  Peer Reviewed: 10 results,  Open Access: 4 results) Presentation (9 results) (of which Int'l Joint Research: 7 results,  Invited: 6 results) Book (1 results) Remarks (2 results) Funded Workshop (1 results)

  • [Int'l Joint Research] パデュー大学/コーネル大学(米国)

    • Related Report
      2021 Annual Research Report
  • [Journal Article] How do water-mediated interactions and osmotic second virial coefficients vary with particle size?2024

    • Author(s)
      Naito Hidefumi、Sumi Tomonari、Koga Kenichiro
    • Journal Title

      Faraday Discussions

      Volume: 249 Pages: 440-452

    • DOI

      10.1039/d3fd00104k

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Solvation free energies of alcohols in water: temperature and pressure dependences2023

    • Author(s)
      Taira Aoi、Okamoto Ryuichi、Sumi Tomonari、Koga Kenichiro
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 25 Issue: 45 Pages: 31107-31117

    • DOI

      10.1039/d3cp03799a

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Molecular mechanism of the common and opposing cosolvent effects of fluorinated alcohol and urea on a coiled coil protein2023

    • Author(s)
      Nakata Noa、Okamoto Ryuichi、Sumi Tomonari、Koga Kenichiro、Morita Takeshi、Imamura Hiroshi
    • Journal Title

      Protein Science

      Volume: 32 Issue: 10

    • DOI

      10.1002/pro.4763

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Close-Packed Ices in Nanopores2023

    • Author(s)
      Mochizuki Kenji、Adachi Yuji、Koga Kenichiro
    • Journal Title

      ACS Nano

      Volume: 18 Issue: 1 Pages: 347-354

    • DOI

      10.1021/acsnano.3c07084

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Osmotic second virial coefficients for hydrophobic interactions as a function of solute size2022

    • Author(s)
      Naito Hidefumi、Okamoto Ryuichi、Sumi Tomonari、Koga Kenichiro
    • Journal Title

      The Journal of Chemical Physics

      Volume: 156 Issue: 22 Pages: 221104-221104

    • DOI

      10.1063/5.0097547

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Wetting and Nonwetting near a Tricritical Point2022

    • Author(s)
      Indekeu Joseph O.、Koga Kenichiro
    • Journal Title

      Physical Review Letters

      Volume: 129 Issue: 22 Pages: 224501-224501

    • DOI

      10.1103/physrevlett.129.224501

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Ion Size Dependences of the Salting-Out Effect: Reversed Order of Sodium and Lithium Ions2021

    • Author(s)
      Katsuto Hiroyuki、Okamoto Ryuichi、Sumi Tomonari、Koga Kenichiro
    • Journal Title

      The Journal of Physical Chemistry B

      Volume: 125 Issue: 23 Pages: 6296-6305

    • DOI

      10.1021/acs.jpcb.1c03388

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theory of Gas Solubility and Hydrophobic Interaction in Aqueous Electrolyte Solutions2021

    • Author(s)
      Okamoto Ryuichi、Koga Kenichiro
    • Journal Title

      The Journal of Physical Chemistry B

      Volume: 125 Issue: 46 Pages: 12820-12831

    • DOI

      10.1021/acs.jpcb.1c08050

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theory of electrolytes including steric, attractive, and hydration interactions2020

    • Author(s)
      Ryuichi Okamoto, Kenichiro Koga, and Akira Onuki
    • Journal Title

      The Journal of Chemical Physics

      Volume: 153 Issue: 7 Pages: 074503-074503

    • DOI

      10.1063/5.0015446

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Structure and phase behavior of high-density ice from molecular-dynamics simulations with the ReaxFF potential2020

    • Author(s)
      Yuji Adachi, Kenichiro Koga
    • Journal Title

      The Journal of Chemical Physics

      Volume: 153 Issue: 11 Pages: 114501-114501

    • DOI

      10.1063/5.0016565

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Presentation] Solute-size dependences of hydrophobic interactions in water and other effective interactions in liquids2023

    • Author(s)
      Kenichiro Koga
    • Organizer
      EMLG-JMLG 2023
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] How to Make Attraction Stronger in Liquids2023

    • Author(s)
      Kenichiro Koga
    • Organizer
      A workshop in celebration of Joseph Indekeu
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] How do water-mediated interactions and osmotic second virial coefficients vary with particle size?2023

    • Author(s)
      Kenichiro Koga
    • Organizer
      Faraday Discussions: Water at Interfaces
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 浸透第2ビリアル係数の理論的研究:イオン特異的効果および溶質サイズ依存性2023

    • Author(s)
      甲賀研一郎
    • Organizer
      分子シミュレーション討論会
    • Related Report
      2023 Annual Research Report
  • [Presentation] Osmotic second virial coefficients for hydrophobic interactions: Ion-specific effects and solute- size dependences2022

    • Author(s)
      Kenichiro Koga
    • Organizer
      TSRC Workshop, Hydrophobicity: From Theory, to Simulation, to Experiment
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Two Aspects of the Osmotic Second Virial Coefficient2022

    • Author(s)
      Kenichiro Koga
    • Organizer
      EMLG conference 2022
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Ion-size dependences of the salting-out effect2021

    • Author(s)
      Kenichiro Koga
    • Organizer
      IUPAC CCCE
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Ion-Specific Effects on Hydrophobicity: Salting-out effect and Salt-Enhanced Association2021

    • Author(s)
      Kenichiro Koga
    • Organizer
      Physical Chemistry Seminar, Purdue University
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 細孔内準一次元物質のポリモルフィズム: 最密充填vs.水素結合2020

    • Author(s)
      甲賀研一郎
    • Organizer
      日本物理学会2020年秋季大会
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Book] 化学便覧 基礎編 改訂6版2021

    • Author(s)
      公益社団法人 日本化学会,甲賀研一郎(分担)
    • Total Pages
      1534
    • Publisher
      丸善出版
    • ISBN
      9784621305218
    • Related Report
      2020 Annual Research Report
  • [Remarks] 岡山大学理論物理化学研究室

    • URL

      http://phys.chem.okayama-u.ac.jp/

    • Related Report
      2023 Annual Research Report
  • [Remarks] 理論物理化学研究室

    • URL

      http://phys.chem.okayama-u.ac.jp/

    • Related Report
      2021 Annual Research Report 2020 Annual Research Report
  • [Funded Workshop] Mini-Symposium on Liquids 20232023

    • Related Report
      2023 Annual Research Report

URL: 

Published: 2020-04-28   Modified: 2025-01-30  

Information User Guide FAQ News Terms of Use Attribution of KAKENHI

Powered by NII kakenhi