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Theoretical prediction of ion adsorption at oil/water interfaces using a non-Bornian solvation model

Research Project

Project/Area Number 17K05902
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Analytical chemistry
Research InstitutionKobe University

Principal Investigator

Osakai Toshiyuki  神戸大学, 理学研究科, 准教授 (30183023)

Project Period (FY) 2017-04-01 – 2020-03-31
Project Status Completed (Fiscal Year 2019)
Budget Amount *help
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2019: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2018: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2017: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
Keywords油水界面 / 吸着 / シミュレーション / 非ボルン型理論 / 非ボルン型溶媒和モデル / 理論計算 / フルオラス溶媒 / 薬剤吸収 / 液液界面 / 電気化学
Outline of Final Research Achievements

Adsorption of ions or molecules at the oil/water interface is important for understanding the reaction mechanism in separation/detection systems including solvent extraction, colloids, and ion sensors. However, the adsorption reaction is usually difficult to study, so that enough understanding has not been obtained. In this study, we have employed a recently proposed solvation model (the so-called non-Bornian theory) to develop a simulation method for adsorption of ions or molecules at the oil/water interface. Using the developed method, we have successfully showed its utility for the adsorption of alkyl alcohols (non-ionic detergents) at the 1,2-dichloroethane/water interface. The theoretical prediction of adsorption energy and molecular orientation is in harmony with the experimental data.

Academic Significance and Societal Importance of the Research Achievements

界面活性剤が油水界面に吸着することはよく知られているが、その理由については十分理論的に解明されておらず、定性的な理解にとどまっている。本研究で開発するシミュレーション法では、吸着エネルギーや界面での分子配向を、比較的容易な理論計算によって定量的に予測することができる。コロイド科学や分析化学などの学問分野の基礎的な進展を期待することができるものである。

Report

(4 results)
  • 2019 Annual Research Report   Final Research Report ( PDF )
  • 2018 Research-status Report
  • 2017 Research-status Report
  • Research Products

    (30 results)

All 2020 2019 2018 2017 Other

All Journal Article (7 results) (of which Peer Reviewed: 7 results,  Open Access: 4 results) Presentation (21 results) (of which Int'l Joint Research: 3 results) Remarks (2 results)

  • [Journal Article] Gibbs Transfer Energies of Ions from a Mixed Solvent of 2<i>H</i>,3<i>H</i>-Decafluoropentane and 1,2-Dichloroethane to Water2019

    • Author(s)
      Hajime Katano, Kohei Uematsu, Yasuhiro Kuroda, Toshiyuki Osakai
    • Journal Title

      Analytical Sciences

      Volume: 35 Issue: 9 Pages: 1031-1035

    • DOI

      10.2116/analsci.19P119

    • NAID

      130007705273

    • ISSN
      0910-6340, 1348-2246
    • Year and Date
      2019-09-10
    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Is the Oil | Water Interface the Simplest and Best Suited Model for Understanding Biomembranes?2019

    • Author(s)
      Toshiyuki Osakai
    • Journal Title

      Analytical Sciences

      Volume: 35 Issue: 4 Pages: 361-366

    • DOI

      10.2116/analsci.18R005

    • NAID

      130007629981

    • ISSN
      0910-6340, 1348-2246
    • Year and Date
      2019-04-10
    • Related Report
      2018 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Computational Prediction of Adsorption Equilibrium for Nonionic Surfactants at the Oil/Water Interface2019

    • Author(s)
      Naoki Somekawa, Atsuki Yamauchi, Kazuo Eda, Toshiyuki Osakai
    • Journal Title

      Langmuir

      Volume: 35 Issue: 35 Pages: 11345-11350

    • DOI

      10.1021/acs.langmuir.9b02193

    • NAID

      120006733159

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A Strategy for in Silico Prediction of the Membrane Permeability of Drugs2018

    • Author(s)
      Yu Fujii, Erina Yoshida, Toshiyuki Osakai
    • Journal Title

      Bulletin of the Chemical Society of Japan

      Volume: 91 Issue: 11 Pages: 1618-1624

    • DOI

      10.1246/bcsj.20180220

    • NAID

      130007511414

    • ISSN
      0009-2673, 1348-0634
    • Year and Date
      2018-11-15
    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] Prediction of the Standard Gibbs Energy of Ion Transfer across the 1,2-Dichloroethane/Water Interface2018

    • Author(s)
      Akiyoshi Yamada, Erina Yoshida, Kazuo Eda, Toshiyuki Osakai
    • Journal Title

      Analytical Sciences

      Volume: 34 Issue: 8 Pages: 919-924

    • DOI

      10.2116/analsci.18P088

    • NAID

      130007432639

    • ISSN
      0910-6340, 1348-2246
    • Year and Date
      2018-08-10
    • Related Report
      2018 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Prediction of the Standard Gibbs Energy of Ion Transfer across the 1,2-Dichloroethane/Water Interface2018

    • Author(s)
      Akihyoshi Yamada, Erina Yoshida, Kazuo Eda, Toshiyuki Osakai
    • Journal Title

      Analytical Sciences

      Volume: 34

    • NAID

      120006517724

    • Related Report
      2017 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Ion transfer at the interface between water and fluorous solvent 1,1,1,2,3,4,4,5,5,5-decafluoropentane2017

    • Author(s)
      Hajime Katano, Kohei Uematsu, Yasuhiro Kuroda, Toshiyuki Osakai
    • Journal Title

      Journal of Electroanalytical Chemistry

      Volume: 796 Pages: 82-87

    • DOI

      10.1016/j.jelechem.2017.04.024

    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Presentation] 2H,3H-デカフルオロペンタン/水界面でのイオン移動エネルギーとその非ボルン型理論による解析2020

    • Author(s)
      加藤岳志,植松宏平,片野肇,大堺利行
    • Organizer
      第80回分析化学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 有機およびフルオラス溶媒|水界面での直鎖カルボン酸イオンの移動反応におけるフッ素置換の効果2020

    • Author(s)
      植松宏平,山形惇平,坂江広基,片野肇,大堺利行
    • Organizer
      第80回分析化学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 薬剤の膜透過性のインシリコ予測に向けて2020

    • Author(s)
      永井友理,吉田絵里奈,大堺利行
    • Organizer
      第80回分析化学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 非ボルン型溶媒和モデルによる油水界面でのイオン吸着の理論的予測2020

    • Author(s)
      山内厚毅,枝和男,大堺利行
    • Organizer
      第80回分析化学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] フルオラスエーテル|水界面におけるイオン移動ボルタンメトリー2019

    • Author(s)
      植松宏平,松原由香,大堺利行,片野肇
    • Organizer
      日本分析化学会第68年会
    • Related Report
      2019 Annual Research Report
  • [Presentation] A strategy for in silico prediction of the membrane permeability of drugs2019

    • Author(s)
      Y. Nagai, E. Yoshida, Y. Fujii, T. Osakai
    • Organizer
      The International Joint Meeting of the Polarographic Society of Japan and National Taiwan University
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Non-Bornian analysis of the Gibbs transfer energy of fluorinated anions at the 2H,3H-decafluoropentane/water interface2019

    • Author(s)
      T. Kato, K. Uematsu, H. Katano, K. Eda, T. Osakai
    • Organizer
      The International Joint Meeting of the Polarographic Society of Japan and National Taiwan University
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] イオン移動ボルタンメトリーと非ボルン型理論に基づく薬剤吸収の評価法の開発2018

    • Author(s)
      吉田絵里奈, 藤井 湧,山田晃嘉,大堺利行
    • Organizer
      第78回分析化学討論会
    • Related Report
      2018 Research-status Report
  • [Presentation] 非ボルン型溶媒和モデルを用いる油水界面での中性分子の吸着状態の予測2018

    • Author(s)
      染川直紀,山田晃嘉,枝 和男,大堺利行
    • Organizer
      第78回分析化学討論会
    • Related Report
      2018 Research-status Report 2017 Research-status Report
  • [Presentation] 2H,3H-デカフルオロペンタン/水界面でのイオン移動ギブズエネルギーの決定と非ボルン型溶媒和モデルを用いる解析2018

    • Author(s)
      加藤岳志,植松 宏平,黒田康裕,片野 肇,大堺利行
    • Organizer
      第78回分析化学討論会
    • Related Report
      2018 Research-status Report 2017 Research-status Report
  • [Presentation] 2H,3H-デカフルオロペンタンおよびその混合溶媒/水界面でのイオン移動反応2018

    • Author(s)
      片野 肇,黒田康裕,植松宏平,加藤岳志,大堺利行
    • Organizer
      第78回分析化学討論会
    • Related Report
      2018 Research-status Report 2017 Research-status Report
  • [Presentation] 非ボルン型溶媒和モデルを用いる油水界面での吸着反応の予測2018

    • Author(s)
      染川直紀,枝 和男,大堺 利行
    • Organizer
      日本分析化学会近畿支部創設65周年記念講演会
    • Related Report
      2018 Research-status Report
  • [Presentation] 非ボルン型溶媒和モデルを用いる油水界面での吸着反応の予測2018

    • Author(s)
      染川直紀,枝 和男,大堺利行
    • Organizer
      第64回 ポーラログラフィーおよび電気分析化学討論会
    • Related Report
      2018 Research-status Report
  • [Presentation] イオン移動ボルタンメトリーと非ボルン型溶媒和モデルに基づく薬剤吸収の評価2018

    • Author(s)
      吉田絵里奈,大堺 利行
    • Organizer
      第64回 ポーラログラフィーおよび電気分析化学討論会
    • Related Report
      2018 Research-status Report
  • [Presentation] 2H,3H-デカフルオロペンタン/水界面でのイオン移動ギブズエネルギーの決定と非ボルン型溶媒和モデルを用いる解析2018

    • Author(s)
      加藤岳志,植松 宏平,黒田康裕,片野 肇,枝 和男,大堺利行
    • Organizer
      第64回 ポーラログラフィーおよび電気分析化学討論会
    • Related Report
      2018 Research-status Report
  • [Presentation] イオン移動ボルタンメトリーと非ボルン型溶媒和モデルに基づく薬剤吸収の評価2018

    • Author(s)
      吉田絵里奈,大堺 利行
    • Organizer
      2018年度第3回関西電気化学研究会
    • Related Report
      2018 Research-status Report
  • [Presentation] 1,2-ジクロロエタン/水界面におけるイオン移動ギブズエネルギーの測定および非ボルン型理論の適用2017

    • Author(s)
      山田晃嘉,吉田絵里奈,大堺利行
    • Organizer
      第77回分析化学討論会
    • Related Report
      2017 Research-status Report
  • [Presentation] 非ボルン型溶媒和モデルを用いる油水界面での吸着エネルギーの見積り2017

    • Author(s)
      染川直紀,山田晃嘉,枝 和男,大堺利行
    • Organizer
      第68回コロイドおよび界面化学討論会
    • Related Report
      2017 Research-status Report
  • [Presentation] Ion Transfer Reaction at the Interface between Water and a Fluorous Solvent 1,1,1,2,3,4,4,5,5,5-Decafluoropentane2017

    • Author(s)
      K. Uematsu, H. Katano, Y. Kuroda, T. Osakai
    • Organizer
      The 21st International Solvent Extraction Conference
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] 非ボルン型溶媒和モデルを用いる1,2-ジクロロエタン/水界面におけるイオン移動ギブズエネルギーの予測2017

    • Author(s)
      山田晃嘉,吉田絵里奈,枝 和男,大堺利行
    • Organizer
      第63回ポーラログラフィーおよび電気分析化学討論会
    • Related Report
      2017 Research-status Report
  • [Presentation] 非ボルン型溶媒和モデルを用いる油水界面での吸着状態の予測2017

    • Author(s)
      染川直紀,山田晃嘉,枝 和男,大堺利行
    • Organizer
      第63回ポーラログラフィーおよび電気分析化学討論会
    • Related Report
      2017 Research-status Report
  • [Remarks] 大堺研究室

    • URL

      http://www2.kobe-u.ac.jp/~osakai/

    • Related Report
      2019 Annual Research Report
  • [Remarks] Osakai Laboratory

    • URL

      http://www2.kobe-u.ac.jp/~osakai/

    • Related Report
      2017 Research-status Report

URL: 

Published: 2017-04-28   Modified: 2021-02-19  

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