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Dissipative Dynamics Simulation of phase transition of amphiphilic molecules

Research Project

Project/Area Number 17540384
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field Biophysics/Chemical physics
Research InstitutionNational Institute for Fusion Science

Principal Investigator

NAKAMURA Hiroaki  National Institute for Fusion Science, Department of Simulation Science, Associate Professor (30311210)

Co-Investigator(Kenkyū-buntansha) TAMURA Yuichi  National Institute of Fusion Science, Department of Simulation Science, Assistant Professor (50311212)
KATO Tadashi  Tokyo Metropolitan University, Department of Chemistry, Faculty of Science, Professor (30142003)
Project Period (FY) 2005 – 2007
Project Status Completed (Fiscal Year 2007)
Budget Amount *help
¥3,540,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥240,000)
Fiscal Year 2007: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2006: ¥800,000 (Direct Cost: ¥800,000)
Fiscal Year 2005: ¥1,700,000 (Direct Cost: ¥1,700,000)
KeywordsAmohiphilic molecule / Nonionic surfactant / Dissipative particle dynamics simulation / Self assembly / Structure formation / Graphene / グラフェン / 可視化 / 粗視化
Research Abstract

Dissipative particle dynamics (DPD) simulation was used to qualitatively clarify the phase diagram of the amphiphilic molecule hexaethylene glycol dodecyl ether (C12E6). In the present research, the hydrophilicity dependence of the phase structure was clarified qualitatively by varying the interaction potential between hydrophilic molecules and water molecules in a dissipative particle dynamics (DPD) simulation using the Jury model. By varying the coefficient of the interaction potential x between hydrophilic beads and water molecules as x=-20, 0, 10, and 20, at a dimensionless temperature of T=0.5 and a concentration of amphiphilic molecules in water of φ=50%, the phase structures grew to lamellar (x=-20), hexagonal (x=0), and micellar (x=10) phases. For x=20, phase separation occurs between hydrophilic beads and water molecules.
Moreover, we perform another DPD simulation using the previous model to investigate the dependence of the interaction potential between adjacent hydrophilic groups on the phase structure. By varying the coefficient of the interaction potential between adjacent hydrophilic groups a AA (a AA=15, 25, 40 and 250) at a dimensionless temperature of T=0.5 and a concentration of amphiphilic molecules in water of φ=50%, hexagonal (a AA=14, 25, 40) and micellar (a AA=250) phases were observed. In comparison with the previous results, the dependence of the A-B dimer's shape on a AA was determined to be weaker than that on a AW. Therefore, it is concluded that the solvent water W plays an important role in aggregation of the A-B dimers.

Report

(4 results)
  • 2007 Annual Research Report   Final Research Report Summary
  • 2006 Annual Research Report
  • 2005 Annual Research Report
  • Research Products

    (47 results)

All 2008 2007 2006 2005

All Journal Article (36 results) (of which Peer Reviewed: 15 results) Presentation (11 results)

  • [Journal Article] Molecular dynamics simulation of hydrogen isotope injection into graphene2008

    • Author(s)
      Hiroaki NAKAMURA
    • Journal Title

      Contributions to Plasma Physics 48

      Pages: 265-269

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Annual Research Report 2007 Final Research Report Summary
    • Peer Reviewed
  • [Journal Article] Molecular dynamics simulation of hydrogen isotope injection into graphene2008

    • Author(s)
      Hiroaki Nakamura
    • Journal Title

      Contributions to Plasma Physics Vol.48

      Pages: 265-269

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Molecular Dynamics Simulation of Sputtering Process of Hydrogen and Graphene Sheets2007

    • Author(s)
      Hiroaki NAKAMURA
    • Journal Title

      Molecular Simulation 33

      Pages: 121-126

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
    • Peer Reviewed
  • [Journal Article] Non-Abelian gauge field theory of the spin-orbit interaction and a perfect spin filter2007

    • Author(s)
      Naomichi Hatano
    • Journal Title

      Phys.Rev.A 75

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary 2006 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quasi-bound states in the continum in a two channel quantum wire with an adatom2007

    • Author(s)
      Hiroaki NAKAMURA
    • Journal Title

      Physical Review Letters 99

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
    • Peer Reviewed
  • [Journal Article] 没入型バーチャルリアリティシステムにおける干渉判定機能を有した設計支援環境の構築2007

    • Author(s)
      田村 祐一
    • Journal Title

      電子情報通信学会論文誌D J90-D

      Pages: 2927-2931

    • NAID

      110007380600

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Annual Research Report 2007 Final Research Report Summary
    • Peer Reviewed
  • [Journal Article] Collaborative Virtual Reality Space for Analyzing Numerical Simulation Results2007

    • Author(s)
      Yuichi Tamura
    • Journal Title

      Journal of Plasma Physics 72

      Pages: 1065-1068

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Annual Research Report 2007 Final Research Report Summary
    • Peer Reviewed
  • [Journal Article] Molecular Dynamics Simulation of Sputtering Process of Hydrogen and Graphene Sheets2007

    • Author(s)
      Hiroaki Nakamura
    • Journal Title

      Molecular Simulation Vol.33

      Pages: 121-126

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Gap-mediated magnetization of a pseudo-one-dimensional system with a spin-orbit interaction2007

    • Author(s)
      Naomichi Hatano
    • Journal Title

      Solid State Communications Vol.141

      Pages: 79-83

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Non-Abelian gauge field theory of the spin-orbit interaction and a perfect spin filter2007

    • Author(s)
      Naomichi Hatano
    • Journal Title

      Phys. Rev. A Vol.75

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Quasi-bound states in the continuum in a two channel quantum wire with an adatom2007

    • Author(s)
      Hiroaki Nakamura
    • Journal Title

      Phys. Rev. Lett. Vol.99

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Quasi-bound states in the continuum in a two channel quantum wire with an adatom2007

    • Author(s)
      Hiroaki NAKAMURA
    • Journal Title

      Physical Review Letters 99

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular Dynamics Simulation of Sputtering Process of Hydrogen and Graphene sheets2007

    • Author(s)
      Hiroaki NAKAMURA
    • Journal Title

      Moleculae Simulation Vol.33

      Pages: 121-121

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Molecular dynamics simulation of collision between graphite and hydrogen on the diverter2006

    • Author(s)
      Atsushi Itoh
    • Journal Title

      Journal of Plasma Physics 72

      Pages: 805-808

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
    • Peer Reviewed
  • [Journal Article] Dependence of a self-assembled amphiphile structure on the interaction between hydrophilic groups2006

    • Author(s)
      Hiroaki NAKAMURA
    • Journal Title

      Journal of Plasma Physics 72

      Pages: 1001-1004

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
    • Peer Reviewed
  • [Journal Article] Collaborative and Seamless Virtual Environment for Numerical Simulation2006

    • Author(s)
      Yuichi Tamura
    • Journal Title

      Journal of Plasma Physics 72

      Pages: 1065-1068

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
    • Peer Reviewed
  • [Journal Article] 没入型VR装置と数値シミュレーションの統合環境の構築2006

    • Author(s)
      田村 祐一
    • Journal Title

      電気学会論文誌C 126

      Pages: 401-402

    • NAID

      10017276882

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
    • Peer Reviewed
  • [Journal Article] Gap-mediated magnetization of a pseudo-one-dimensional system with a spin-orbit interaction2006

    • Author(s)
      Naomichi Hatano
    • Journal Title

      Solid State Communications 141

      Pages: 79-83

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
    • Peer Reviewed
  • [Journal Article] Molecular dynamics simulation of collision between graphite and hydrogen on the diverter2006

    • Author(s)
      Atsushi Itoh
    • Journal Title

      Journal of Plasma Physics Vol.72

      Pages: 805-808

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Dependence of a self-assembled amphiphile structure on the interaction between hydrophilic groups2006

    • Author(s)
      Hiroaki NAKAMURA
    • Journal Title

      Journal of Plasma Physics Vol.72

      Pages: 1001-1004

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Collaborative and Seamless Virtual Environment for Numerical Simulation2006

    • Author(s)
      Yuichi Tamura
    • Journal Title

      Journal of Plasma Physics Vol.72

      Pages: 1065-1068

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Collaborative Virtual Reality Space for Analyzing Numerical Simulation Results2006

    • Author(s)
      Yuichi Tamura
    • Journal Title

      Journal of Plasma Physics Vol.72

      Pages: 1065-1068

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Dissipative Particle Dynamics simulation on Self-assembly of Amphiphilic Molecules2006

    • Author(s)
      Hiroaki NAKAMURA
    • Journal Title

      Journal of Plasma Physics 72

      Pages: 1001-1001

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Collaborative and Seamless virtual Environment for Numerical simulation2006

    • Author(s)
      Yuichi Tamura
    • Journal Title

      Journal of Plasma Physics Vol.72

      Pages: 1065-1065

    • Related Report
      2006 Annual Research Report
  • [Journal Article] 没入型VR装置と数値シミュレーションの統合環境の構築2006

    • Author(s)
      田村祐一
    • Journal Title

      電気学会論文誌C 126

      Pages: 401-401

    • NAID

      10017276882

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Gap-mediated magnetization of a pseudo-one-dimensional system with a spin-orbit interaction2006

    • Author(s)
      Naomichi Hatano
    • Journal Title

      solid State Communications 141

      Pages: 79-79

    • Related Report
      2006 Annual Research Report
  • [Journal Article] MD simulation of collision between graphite and hydrogen on the diverter2006

    • Author(s)
      Atsushi Itoh
    • Journal Title

      Journal of Plasma Physics (印刷中)

    • Related Report
      2005 Annual Research Report
  • [Journal Article] 没入型VR装置と数値シミュレーションの統合環境の構築2006

    • Author(s)
      田村祐一
    • Journal Title

      電気学会論文誌C (印刷中)

    • NAID

      10017276882

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Collaborative and Seamless Virtual Environment for Numerical Simulation2006

    • Author(s)
      Yuichi Tamura
    • Journal Title

      Journal of Plasma Physics (印刷中)

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Phase Diagram for Self-assembly of Amphiphilic Molecule C_<12>E_6 by Dissipative Particle Dynamics Simulation2005

    • Author(s)
      Hiroaki NAKAMURA
    • Journal Title

      Computer Physics Communication 169

      Pages: 139-143

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
    • Peer Reviewed
  • [Journal Article] Quantum Nernst Effect2005

    • Author(s)
      Hiroaki NAKAMURA
    • Journal Title

      Solid State Communications 135

      Pages: 510-514

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary 2005 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Impurity Effect in the Quantum Nernst Effect2005

    • Author(s)
      Ryoen Shirasaki
    • Journal Title

      e-Journal of Surface Science and Nanotechnology 8

      Pages: 518-523

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary 2005 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Phase Diagram for Self-assembly of Amphiphilic Molecule C_<12> E_6 by Dissipative Particle Dynamics Simulation2005

    • Author(s)
      Hiroaki Nakamura
    • Journal Title

      Computer Physics Communication Vol.169

      Pages: 139-143

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Quantum Nernst Effect2005

    • Author(s)
      Hiroaki Nakamura
    • Journal Title

      Solid State Communications Vol.135

      Pages: 510-514

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Impurity Effect in the Quantum Nernst Effect2005

    • Author(s)
      Ryoen Shirasaki
    • Journal Title

      e-Journal of Surface Science and Nanotechnology Vol.3

      Pages: 518-523

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Phase Diagram for Self-assembly of Amphiphilic Molecule C_<12>E_6 by Dissipative Particle Dynamics Simulation2005

    • Author(s)
      Hiroaki NAKAMURA
    • Journal Title

      Computer Physics Communication Vol.169

      Pages: 139-139

    • Related Report
      2005 Annual Research Report
  • [Presentation] Time Dependence of Quasi-bound States in the Continuum of a Two-legged Quantum Wire with an Adatom2007

    • Author(s)
      Hiroaki NAKAMURA
    • Organizer
      Conference on Computational Physics(CCP2007)
    • Place of Presentation
      ベルギー,ブリュッセル
    • Year and Date
      2007-09-05
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Molecular dynamics simulation of hydrogen isotope injection into graphene2007

    • Author(s)
      Hiroaki NAKAMURA
    • Organizer
      11th International Workshop on Plasma Edge Theory in Fusion Devices(11th PET)
    • Place of Presentation
      高山
    • Year and Date
      2007-05-24
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Molecular dynamics simulation of hydrogen isotope injection into graphene2007

    • Author(s)
      Hiroaki NAKAMURA
    • Organizer
      11th International Workshop on Plasma Edge Theory in Fusion Devices(11th PET)
    • Place of Presentation
      高山市
    • Year and Date
      2007-05-24
    • Related Report
      2007 Annual Research Report
  • [Presentation] Molecular dynamics simulation of hydrogen isotope injection into graphene2007

    • Author(s)
      Hiroaki Nakamura
    • Organizer
      11th International Workshop on Plasma Edge Theory in Fusion Devices(11th PET), at Hida Earth Wisdom Center
    • Place of Presentation
      Takayama-city, Japan
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Time Dependence of Quasi-bound States in the Continuum of a Two-legged Quantum Wire with an Adatom2007

    • Author(s)
      Hiroaki Nakamura
    • Organizer
      Conference on Computational Physics(CCP2007), at Universite Libre de Bruxelles
    • Place of Presentation
      Brussels, Belgium
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Molecular Dynamics Simulation of Sputtering Process of Hydrogen and Graphene Sheets2006

    • Author(s)
      Hiroaki NAKAMURA
    • Organizer
      Symposium on Progress and Future Prospects in Molecular Dynamics Simulation
    • Place of Presentation
      横浜
    • Year and Date
      2006-06-06
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Molecular Dynamics Simulation of Sputtering Process of Hydrogen and Graphene Sheets2006

    • Author(s)
      Hiroaki Nakamura
    • Organizer
      Symposium on Progress and Future Prospects in Molecular Dynamics Simulation-In Memory of Professor Shuichi Nose-
    • Place of Presentation
      Keio University, Yokohama, Japan
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Quantum Nernst Effect2005

    • Author(s)
      Hiroaki NAKAMURA
    • Organizer
      the 8th International Symposium on Found ations of Quantum Mechanics in the Light of New Technology(ISQM-TOKYO'05)
    • Place of Presentation
      東京
    • Year and Date
      2005-08-22
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Quantum Nernst Effect2005

    • Author(s)
      Hiroaki Nakamura
    • Organizer
      the 8th International Symposium on Foundations of Quantum Mechanics in the Light of New Technology(ISQM-TOKYO '05)
    • Place of Presentation
      Tokyo, JAPAN
    • Year and Date
      2005-08-22
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Dissipative Particle Dynamics Simulation on Self-assembly of Amphiphilic Molecules2005

    • Author(s)
      Hiroaki NAKAMURA
    • Organizer
      19th International Conference on Numerical Simulation of Plasmas and 7th Asia Pacific Plasma Theory Conference
    • Place of Presentation
      奈良
    • Year and Date
      2005-06-12
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Dissipative Particle Dynamics Simulation on Self-assembly of Amphiphilic Molecules2005

    • Author(s)
      Hiroaki NAKAMURA
    • Organizer
      19th International Conference on Numerical Simulation of Plasmas and 7th Asia Pacific Plasma Theory Conference
    • Place of Presentation
      Nara, JAPAN
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary

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Published: 2005-04-01   Modified: 2016-04-21  

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