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Structure and Phase Transition in Systems of Large Molecules

Research Project

Project/Area Number 10640360
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field 物性一般(含基礎論)
Research InstitutionIwate University

Principal Investigator

HASEGAWA Masayuki  Iwate University, Faculty of Engineering, Professor, 工学部, 教授 (00052845)

Co-Investigator(Kenkyū-buntansha) OHNO Kaoru  Yokohama National University, Faculty of Engineering, Professor, 工学部, 教授 (40185343)
NISHIDATE Kazume  Iwate University, Faculty of Engineering, Lecturer, 工学部, 講師 (90250638)
Project Period (FY) 1998 – 2000
Project Status Completed (Fiscal Year 2000)
Budget Amount *help
¥2,500,000 (Direct Cost: ¥2,500,000)
Fiscal Year 2000: ¥500,000 (Direct Cost: ¥500,000)
Fiscal Year 1999: ¥1,000,000 (Direct Cost: ¥1,000,000)
Fiscal Year 1998: ¥1,000,000 (Direct Cost: ¥1,000,000)
KeywordsFulleren / Large Molecule / Intermolecular Potential / Equation of State / Orientational Phase Transition / Computer Simulation / Monte Carlo Method / C_<60> / 固相-液相転移 / 気相-液相転移 / 計算機実験 / 液相-固相転移 / モンテカルロシミュレーション
Research Abstract

In systems with sufficiently short-ranged attractive potentials the sublimation line passes above the liquid-vapor critical temperature and the liquid phase no more exists as a thermodynamically stable state. The isostructual solid-solid transition also occurs for systems with further short-ranged potentials. In the present study systematic investigation is made for these unusual phase behaviors using a thermodynamic perturbation theory and Monte Carlo simulation method. Main focus is put on the fulleren C_<60> and it is found that this substance has a stable liquid phase only in the very nallow range of temperature. However, the temperature concerned is very high (〜2000K) to be confirmed experimentally. The isostuctural solid-solid transition is expected to occur, at least in principle, in colloids.
The second subject is C_<60> solid which is a typical plastic solid and shows the orientational order-disorder transition, which is a manifestation of small anisotropy of C_<60> molecules. We proposed a simple model which provides a unified picture for the equaution of state and orientational transition under pressure. This model consists of the effective intermolecular potentials constructed for both phases using the existing first-principle electronic structure calculations for C_<60> solid.
The third subject in the present study is concerned with limitation of the computer simulation method used for the phase transition and it is found that the phase boundaries determined by the visual molecular configurations in computer simulations are quite different from those obtained by the thermodynamic condition of coexistence. We paid a special attention to the high-temperature phase diagram of C_<60> and found that some of the previous simulations based on the visual method are wrong.

Report

(4 results)
  • 2000 Annual Research Report   Final Research Report Summary
  • 1999 Annual Research Report
  • 1998 Annual Research Report
  • Research Products

    (23 results)

All Other

All Publications (23 results)

  • [Publications] M.Hasegawa: "Can the visual molecular configuration in computer simulations locate solidfluid phase boundaries?The case of C_<60>"Journal of Chemical Physics. 113・10. 4315-4319 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] 長谷川正之: "高温におけるC_<60>の相図:計算機実験の限界"超微粒子とクラスター懇談会論文集. 4. 149-152 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] 伊藤孝徳: "カーボンナノチューブの圧力制御Tight-Binding Molecular Dynamics"超微粒子とクラスター懇談会論文集. 4. 153-156 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] M.Hasegawa: "Monte Carlo simulation study for the high-temperature phase diagram of model C_<60> molecules"Journal of Chemical Physics. 111・13. 5559-5963 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] R.Sahara: "Body-centered-cubic lattice model with many-body interactions representing the melting transition in Si"Journal of Chemical Physics. 110・19. 9608-9617 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] O.Umiguchi: "Simple model for the equation of state and orientational order-disorder transition of C_<60> solid under pressure"Journal of the Physical Society of Japan. 68・2. 508-514 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] M.Hasegawa: "Physics and Chemistry of Clusters (分担:Phase Behavior in Systems of Large Molecules)"Springer-Verlag(印刷中). 28 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] M.Hasegaw: "Can the visual molecular configuration in computer simulations locate solid-fluid phase boundaries? The case of C_<60>"Journal of Chemical Physics. 113(10). 4315-4319 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] M.Hasegawa: "High-temperature phase diagram of C_<60> : The limitaion of computer simulations (in Japanese)"Small Particles and Cluster. 4. 144-152 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] T.Ito: "Pressure-controlled tight-binding molecular dynamics of carbon nanotube (in Japanese)"Small Particles and Clusters. 4. 153-156 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] M.Hasegawa: "Monte Carlo simulation study for the high-temperature phase diagram of model C_<60> molecules"Journal of Chemical Physics. 111(13). 5955-5963 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] R.Sahara: "Body-centered-cubic lattice model with many-body interactions representing melting transition in Si"Journal of Chemical Physics. 110(119). 9608-9617 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] O.Umiguchi: "Simple model for the equation of state and orientational order-disorder transition of C_<60> solid under pressure"Journal of the Physical Society of Japan. 68(2). 508-514 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] M.Hasegawa: "Phase behavior in systems of large Molecules"Physics and Chemistry of Clusters, edited by Y.Kawazoe and K.Ohno (Springer-Verlag, 2001). (in the press).

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] M.Hasegawa: "Can the visual molecular configuration in computer simulations locate solid-fluid phase boundaries? The case of C_<60>"Journal of Chemical Physics. 113・10. 4315-4319 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] 長谷川正之: "高温におけるC_<60>の相図:計算機実験の限界"超微粒子とクラスター懇談会論文集. 4. 149-152 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] 伊藤孝徳: "カーボンナノチューブの圧力制御Tight-Binding Molecular Dynamics"超微粒子とクラスター懇談会論文集. 4. 153-156 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] T.Iwabuchi: "Monte Carlo simulation study for the equation of state and orientational order-disorder transition of C_<60> solid under pressure"International Workshop on Materials Design by Computer Simulation at Atom and Electron Levels. 59-60 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] M.Hasegawa: "Physics and Chemistry of Clusters (分担: Phase Behavior in Systems of Large Molecules)"Springer-Verlag(印刷中). 28 (2001)

    • Related Report
      2000 Annual Research Report
  • [Publications] M. Hasegawa: "Monte Carlo simulation study of the high-temperature phase diagram of model C_<60> molecules"Journal of Chemical Physics. 111-13. 5955-5963 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] R. Sahara: "Body-centered-cubic lattice model with many-body interactions representing the melting transition in Si"Journal of Chemical Physics. 110-19. 9608-9617 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] Orie Umiguchi: "Simple model for the equation of state and orientational order-disorder transition of C_<60> solid under pressure" Journal of the Physical Society of Japan. 68・2. 508-514 (1999)

    • Related Report
      1998 Annual Research Report
  • [Publications] Tsutomu Ohtsuki: "Insertion of Xe and Kr atoms into C_<60> and C_<70> fullerenes and the formation of dimers" Physical Review Letters. 81・5. 967-970 (1998)

    • Related Report
      1998 Annual Research Report

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Published: 1998-04-01   Modified: 2016-04-21  

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