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Theoretical Study of the Hydrophobic Effect Under Varying Environments

Research Project

Project/Area Number 26287099
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypePartial Multi-year Fund
Section一般
Research Field Biological physics/Chemical physics/Soft matter physics
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) 2014-04-01 – 2018-03-31
Project Status Completed (Fiscal Year 2017)
Budget Amount *help
¥15,730,000 (Direct Cost: ¥12,100,000、Indirect Cost: ¥3,630,000)
Fiscal Year 2017: ¥3,250,000 (Direct Cost: ¥2,500,000、Indirect Cost: ¥750,000)
Fiscal Year 2016: ¥3,640,000 (Direct Cost: ¥2,800,000、Indirect Cost: ¥840,000)
Fiscal Year 2015: ¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2014: ¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Keywords疎水効果 / 疎水性相互作用 / 気液界面 / 浸透第二ビリアル係数 / 水溶性高分子 / 共貧溶媒 / 溶媒和自由エネルギー / 平均場近似 / 液体 / 溶液 / 統計力学 / 臨界現象 / 共貧溶媒性 / コイル-グロビュール転移
Outline of Final Research Achievements

What we have learned from this project is summarized as follows. First, the mean-field approximation of liquids is capable to reproduce the solvation free energy, μ, and the hydrophobic interaction, w(r), and one can understand mechanisms of the temperature T, pressure p, salt concentration c dependences of μ and w(r). Second, in each mode of T, p, and c variations, there exist linear correlations between μ and w(rc) with rc the contact distance between hydrophobic solute molecules. Third, the mean-field approximation is extended to inhomogeneous fluid systems and temperature dependences of local μ(z) are now understood based on the mean-field approximation. Fourth, a model hydrophobic polymer, which we devised, undergoes upon heating a coil-to-globule conformation change in water near room temperature. The mechanism of the hydrophobic collapse is clarified.

Report

(5 results)
  • 2017 Annual Research Report   Final Research Report ( PDF )
  • 2016 Annual Research Report
  • 2015 Annual Research Report
  • 2014 Annual Research Report
  • Research Products

    (42 results)

All 2018 2017 2016 2015 2014 Other

All Int'l Joint Research (6 results) Journal Article (17 results) (of which Int'l Joint Research: 1 results,  Peer Reviewed: 17 results,  Acknowledgement Compliant: 11 results,  Open Access: 4 results) Presentation (15 results) (of which Int'l Joint Research: 4 results,  Invited: 10 results) Remarks (4 results)

  • [Int'l Joint Research] Cornell University/Purdue University(USA)

    • Related Report
      2017 Annual Research Report
  • [Int'l Joint Research] KUL(Belgium)

    • Related Report
      2017 Annual Research Report
  • [Int'l Joint Research] Cornell University(米国)

    • Related Report
      2016 Annual Research Report
  • [Int'l Joint Research] KU Leuven(Belgium)

    • Related Report
      2016 Annual Research Report
  • [Int'l Joint Research] Cornell University(米国)

    • Related Report
      2015 Annual Research Report
  • [Int'l Joint Research] KU Leuven(Belgium)

    • Related Report
      2015 Annual Research Report
  • [Journal Article] Hydrophobicity Varying with Temperature, Pressure, and Salt Concentration2018

    • Author(s)
      K. Koga, N. Yamamoto
    • Journal Title

      The Journal of Physical Chemistry B

      Volume: 122 Issue: 13 Pages: 3655-3665

    • DOI

      10.1021/acs.jpcb.7b12193

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Influence of co-non-solvency on hydrophobic molecules driven by excluded volume effect2017

    • Author(s)
      Mochizuki Kenji、Sumi Tomonari、Koga Kenichiro
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 19 Issue: 35 Pages: 23915-23918

    • DOI

      10.1039/c7cp04152g

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Efficiency at maximum power for an isothermal chemical engine with particle exchange at varying chemical potential2017

    • Author(s)
      J. Koning, K. Koga, J. O. Indekeu
    • Journal Title

      The European Physical Journal Special Topics

      Volume: 226 Issue: 3 Pages: 427-431

    • DOI

      10.1140/epjst/e2016-60200-8

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Application of reference-modified density functional theory: Temperature and pressure dependences of solvation free energy2017

    • Author(s)
      Sumi Tomonari、Maruyama Yutaka、Mitsutake Ayori、Mochizuki Kenji、Koga Kenichiro
    • Journal Title

      Journal of Computational Chemistry

      Volume: 39 Issue: 4 Pages: 202-217

    • DOI

      10.1002/jcc.25101

    • NAID

      120006733913

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Driving forces for the pressure-induced aggregation of poly(N-isopropylacrylamide) in water2016

    • Author(s)
      K. Mochizuki, T. Sumi, K. Koga
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 18 Issue: 6 Pages: 4697-4703

    • DOI

      10.1039/c5cp07674a

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Liquid-liquid phase separation of N-isopropylpropionamide aqueous solutions above the lower critical solution temperature2016

    • Author(s)
      K. Mochizuki, T. Sumi, and K. Koga
    • Journal Title

      Sci. Rep.

      Volume: 6 Issue: 1 Pages: 24657-24657

    • DOI

      10.1038/srep24657

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Density functional models of the interfacial tensions near the critical endpoints and tricritical point of three-phase equilibria2016

    • Author(s)
      K. Koga and B. Widom
    • Journal Title

      J. Phys.: Condens. Matter

      Volume: 28 Issue: 24 Pages: 244016-244016

    • DOI

      10.1088/0953-8984/28/24/244016

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Cononsolvency behavior of hydrophobes in water + methanol mixtures2016

    • Author(s)
      K. Mochizuki and K. Koga
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 18 Issue: 24 Pages: 16188-16195

    • DOI

      10.1039/c6cp01496h

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] A reference-modified density functional theory: An application to solvation free-energy calculations for a Lennard-Jones solution2016

    • Author(s)
      T. Sumi, Y. Maruyama, A. Mitsutake, K. Koga
    • Journal Title

      J. Chem. Phys.

      Volume: 144 Issue: 22 Pages: 224104-224104

    • DOI

      10.1063/1.4953191

    • NAID

      120006733911

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Hydrophobic Polymer Chain in Water That Undergoes a Coil-to-Globule Transition Near Room Temperature2016

    • Author(s)
      I. Hatano, K. Mochizuki, T. Sumi, K. Koga
    • Journal Title

      J. Phys. Chem. B

      Volume: 120 Issue: 47 Pages: 12127-12134

    • DOI

      10.1021/acs.jpcb.6b08347

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Mean-Field Approximation to the Hydrophobic Hydration in the Liquid-Vapor Interface of Water2016

    • Author(s)
      K. Abe, T. Sumi, and K. Koga
    • Journal Title

      J. Phys. Chem. B

      Volume: 120 Issue: 8 Pages: 2012-2019

    • DOI

      10.1021/acs.jpcb.5b10169

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Solid-liquid critical behavior of water in nanopores2015

    • Author(s)
      K. Mochizuki, K. Koga
    • Journal Title

      Proc. Natl. Acad. Sci. USA

      Volume: 112 Issue: 27 Pages: 8221-8226

    • DOI

      10.1073/pnas.1422829112

    • NAID

      120005668951

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Solid-liquid critical behavior of a cylindrically confined Lennard-Jones fluid2015

    • Author(s)
      K. Mochizuki, K. Koga
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 17 Issue: 28 Pages: 18437-18442

    • DOI

      10.1039/c5cp02568k

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Deriving Second Osmotic Virial Coefficients from Equations of State and from Experiment2015

    • Author(s)
      K Koga, V Holten, B Widom
    • Journal Title

      J. Phys. Chem. B

      Volume: 119 Issue: 42 Pages: 13391-13397

    • DOI

      10.1021/acs.jpcb.5b07685

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Electrostatic field-exposed water in nanotube at constant axial pressure2014

    • Author(s)
      Yuchi He, Gang Sun, Kenichiro Koga, and Limei Xu
    • Journal Title

      Scientific Reports

      Volume: 4 Issue: 1

    • DOI

      10.1038/srep06596

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Temperature dependence of local solubility of hydrophobic molecules in the liquid-vapor interface of water2014

    • Author(s)
      Kiharu Abe , Tomonari Sumi , and Kenichiro Koga
    • Journal Title

      The Journal of Chemical Physics

      Volume: 141 Issue: 18

    • DOI

      10.1063/1.4896236

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Local solubility of nonpolar molecules in the liquid-vapor interfaces of water and simple liquids2014

    • Author(s)
      Kiharu Abe and Kenichiro Koga
    • Journal Title

      Journal of Molecular Liquids

      Volume: 未定 Pages: 7-17

    • DOI

      10.1016/j.molliq.2014.02.014

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Presentation] 多様な環境下における疎水効果2017

    • Author(s)
      甲賀研一郎
    • Organizer
      日本化学会第97回春季年会
    • Place of Presentation
      慶応大学日吉キャンパス
    • Year and Date
      2017-03-19
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] 疎水性高分子鎖のコイル-グロビュール転移における水の役割2017

    • Author(s)
      甲賀研一郎, 波多野至,望月建爾,墨智成
    • Organizer
      日本物理学会第72回年次大会
    • Place of Presentation
      大阪大学豊中キャンパス
    • Year and Date
      2017-03-18
    • Related Report
      2016 Annual Research Report
  • [Presentation] 疎水性相互作用における平均場近似の妥当性2017

    • Author(s)
      甲賀研一郎
    • Organizer
      日本物理学会2017年秋季大会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 疎水性相互作用の温度,圧力,塩濃度依存性2017

    • Author(s)
      甲賀研一郎
    • Organizer
      第31回分子シミュレーション討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] Coil-Globule Transformation of a Simple Polymer Chain in Water2016

    • Author(s)
      K. Koga, I. Hatano, K. Mochizuki, and T. Sumi
    • Organizer
      The 4th International Conference on Molecular Simulation
    • Place of Presentation
      Shanghai, China
    • Year and Date
      2016-10-25
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] The solubility of nonpolar solutes at the liquid-vapor interface of water: A simple mean-field description2016

    • Author(s)
      K. Koga
    • Organizer
      Telluride Science Research Center Workshop: Hydrophobicity: From Theory, Simulation, to Experiment
    • Place of Presentation
      Telluride, Colorado, USA
    • Year and Date
      2016-07-14
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 臨界終点および三重臨界点近傍における界面の密度汎関数モデル2016

    • Author(s)
      甲賀研一郎, B. Widom
    • Organizer
      日本物理学会第71回年次大会
    • Place of Presentation
      東北学院大学
    • Year and Date
      2016-03-21
    • Related Report
      2015 Annual Research Report
  • [Presentation] Solid-Liquid Critical Behavior of Water in Hydrophobic Nanotubes2015

    • Author(s)
      K. Koga
    • Organizer
      PACIFICHEM 2015
    • Place of Presentation
      Honolulu, Hawaii
    • Year and Date
      2015-12-20
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] DFT models of interfaces near critical endpoints and tricritical points: some preliminary results2015

    • Author(s)
      K. Koga
    • Organizer
      Density Functional Days in Tübingen
    • Place of Presentation
      Tubingen, Germany
    • Year and Date
      2015-09-28
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 気液界面における疎水性分子の局所溶解度2015

    • Author(s)
      甲賀研一郎
    • Organizer
      第66回コロイドおよび界面化学討論会
    • Place of Presentation
      鹿児島大学
    • Year and Date
      2015-09-10
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] 均一および不均一溶液における疎水効果2015

    • Author(s)
      甲賀研一郎
    • Organizer
      スーパーコンピュータワークショップ
    • Place of Presentation
      分子科学研究所
    • Year and Date
      2015-09-07
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] 疎水性相互作用に対する温度,圧力,塩濃度効果の定量化2015

    • Author(s)
      甲賀研一郎
    • Organizer
      日本物理学会
    • Place of Presentation
      早稲田大学
    • Year and Date
      2015-03-21 – 2015-03-24
    • Related Report
      2014 Annual Research Report
  • [Presentation] The osmotic second virial coefficient of hydrophobes in aqueous solutions2014

    • Author(s)
      Kenichiro Koga
    • Organizer
      EMLG/JMLG conference
    • Place of Presentation
      Roma, Italy
    • Year and Date
      2014-09-07 – 2014-09-12
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Local solubility of nonpolar solutes in the liquid-vapor interface of water2014

    • Author(s)
      Kenichiro Koga
    • Organizer
      Telluride Workshop: Hydrophobicity: From Theory and Simulation, to Experiment
    • Place of Presentation
      Telluride, Colorado, USA
    • Year and Date
      2014-06-24 – 2014-06-28
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] The hydrophobic effect in bulk and interfacial water2014

    • Author(s)
      Kenichiro Koga
    • Organizer
      International Conference on Water Sciences
    • Place of Presentation
      Peking University
    • Year and Date
      2014-04-14 – 2014-04-17
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Remarks] 岡山大学理論物理化学研究室NEWS

    • URL

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

    • Related Report
      2017 Annual Research Report
  • [Remarks] http://phys.chem.okayama-u.ac.jp/

    • Related Report
      2016 Annual Research Report
  • [Remarks] 岡山大学理学部化学科 理論物理化学研究室

    • URL

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

    • Related Report
      2015 Annual Research Report
  • [Remarks] 岡山大学理学部化学科理論物理化学研究室

    • URL

      http://phys.chem.okayama-u.ac.jp/japanese/members/member-1.html

    • Related Report
      2014 Annual Research Report

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Published: 2014-04-04   Modified: 2022-02-21  

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