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2007 Fiscal Year Final Research Report Summary

Computer simulation of molecular recognition in self organization of helical polymers

Research Project

Project/Area Number 18550196
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field Polymer/Textile materials
Research InstitutionYamaguchi University

Principal Investigator

YAMAMOTO Takashi  Yamaguchi University, Graduate School of Science and Engineering, Professor (00127797)

Co-Investigator(Kenkyū-buntansha) URAKAMI Naohito  Yamaguchi University, Graduate School of Science and Engineering, Lecturer (50314795)
Project Period (FY) 2006 – 2007
Keywordspolymers / crystallization / helical polymers / molecular recognition / self-organization / computer simulation / molecular dynamics simulation / Monte Carlo simulation
Research Abstract

The molecular mechanism of crystallization in helical polymers is a fascinating but very difficult subject of research. We have made efforts toward better understanding of the crystallization in helical polymers by use of molecular simulation methods. We have adopted a strategy of categorizing the helical polymers into two distinct types ; one is a simple bare helix which is essentially made of backbone atomic groups only and has smoother molecular contours, and the other is a more general helix having large side groups that would considerably hamper molecular motion and crystallization.
(1) We already found that the bare helix rapidly crystallize in free 3D-space or on the crystalline substrate. However, the chirality recognotion was obscure in this rapidly crystallizing polymer. We have here investigated oligomeric helical polymers in order to establish the molecular mechanism of chirail crystallization in bare helical polymers combining both the MC and MD simulations. We have found that the initilal nucleation process doest not show marked chiraility selection, but at the late stage can be observe the growth of chirail crystals through stepwise ordering remniscent of the so called Ostwald Ripening Process.
(2) On the other hand, crystallization in realistic isotactic polypropylene model having large pendant groups was shown to be sluggish which renders the direct MD simulation in 3D-space extremely time consuming. We have here adopted a MC approach and the rigid chain model for the oligomeric iPP. We have found that the most stable a-form crystasl emerge through nucleation and growth by moderate cooling, while by very quick quench we have observed a disordered crystalline phase having a -form-like local chain packing but with overall chain packing of hexagonal symmetry, which conforms well to the so called smectic phase of iPP.

  • Research Products

    (38 results)

All 2008 2007 2006

All Journal Article (14 results) (of which Peer Reviewed: 6 results) Presentation (23 results) Patent(Industrial Property Rights) (1 results)

  • [Journal Article] Molecular Dynamics in Crystallization of Helical Polymers : Crystal Ordering and Chirality Selection2008

    • Author(s)
      T. Yamamoto
    • Journal Title

      Soft Condensed Matter(World Scientific)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Molecular simulation of crystallization in n-alkane ultra-thin films: Effects of film thickness and substrate attraction,2007

    • Author(s)
      T. Yamamoto,
    • Journal Title

      Journal of Chemical Physics 127

      Pages: 154704-1-154704-10

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
  • [Journal Article] 高分子結晶化の分子過程とシミュレーション2007

    • Author(s)
      山本 隆
    • Journal Title

      高分子学会誌 56

      Pages: 992-995

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] 繊維構造発現過程のモレキュラー・ダイナミクス2007

    • Author(s)
      山本 隆
    • Journal Title

      繊維学会誌 63

      Pages: 401-405

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] シクロデキストリンと高分子の包接化合物形成シミュレーション2007

    • Author(s)
      浦上 直人
    • Journal Title

      高分子論文集 64

      Pages: 280-285

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
  • [Journal Article] Structure of n-alkane evaporated films: Molcular orientation2007

    • Author(s)
      K. Nozaki
    • Journal Title

      Japanes Journal of Applied Physics 46

      Pages: 761-769

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
  • [Journal Article] Molecular simulation of crystallization in n-alkane ultra-thin films : Effects of film thickness and substrate attraction2007

    • Author(s)
      T. Yamamoto, K, Nozaki, A. Yamaguchi, N. Urakami
    • Journal Title

      J. Chem. Phys 127

      Pages: 154704(1-10)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Structure of Normal Alkane Evaporated Films : Molecular Orientation2007

    • Author(s)
      K. Nozaki, R. Saihara, K. Ishikawa, T. Yamamoto
    • Journal Title

      Jpn. J. Appl. Pjys 46

      Pages: 761-769

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Crystallization of helical oligomers with chiraility selection. I. A molecular dynamics simulation for bare helix2006

    • Author(s)
      T. Yamamoto
    • Journal Title

      J.Chem.Phys. 125

      Pages: 064902-1-064902-11

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
  • [Journal Article] X-ray and thermal studies on the crystalline phases of normal alkanethiols n-CnH2n+1SH (n=18,19,22,23,22,24)2006

    • Author(s)
      K. Nozaki
    • Journal Title

      J.Mater.Sci. 41

      Pages: 3946-3953

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
  • [Journal Article] Molecular dynamics simulations of a main-chain liquid crystalline state I. Chain confroamtion and dynamics of the spacer methylene sequences2006

    • Author(s)
      H. Ishida
    • Journal Title

      Polymer Journal 38

      Pages: 989-995

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
  • [Journal Article] Crystallization of helical oligomers with chiraility selection, I. A molecular dynamics simulation for bare helix2006

    • Author(s)
      T. Yamamoto
    • Journal Title

      J. Chem. Phys 125

      Pages: 064902(1-11)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] X-ray and thermal studies on the crystalline phases of normal alkanethiols n-CnH2n+1 SH(n=18, 19,22,23,22,24)2006

    • Author(s)
      K, Nozaki, M. Munekane, T. Yamamoto, Y. Ogawa
    • Journal Title

      J. Mater. Sci 41

      Pages: 3953-3946

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Molecular dynamics simulations of a main-chain liquid crystalline state I. Chain conformation and dynamics of the spacer methylene sequences2006

    • Author(s)
      H. Ishida, Y. Maekawa, F. Horii, T. Yamamoto
    • Journal Title

      Polymer Journal 38

      Pages: 989-995

    • Description
      「研究成果報告書概要(欧文)」より
  • [Presentation] Molecular Chirality and Lattice Symmetry in Crystallization of Helical Polymers2007

    • Author(s)
      T. Yamamoto
    • Organizer
      Europian Discussion Meeting on Polymer Crystallization
    • Place of Presentation
      ドイツ・ワルダウ
    • Year and Date
      2007-10-03
    • Description
      「研究成果報告書概要(和文)」より
  • [Presentation] Molecular Chirality and Lattice Symmetry in Crystallization2007

    • Author(s)
      T. Yamamoto
    • Organizer
      European Discussion Meetingz
    • Place of Presentation
      Waldau Germany
    • Year and Date
      2007-10-03
    • Description
      「研究成果報告書概要(欧文)」より
  • [Presentation] 溶液からの単独球晶の生成とその構造2007

    • Author(s)
      浅野 隆聡
    • Organizer
      高分子学会
    • Place of Presentation
      名古屋工業大学
    • Year and Date
      2007-09-20
    • Description
      「研究成果報告書概要(和文)」より
  • [Presentation] 環状分子と高分子鎖における包接・解離シミュレーション2007

    • Author(s)
      今田 絢子
    • Organizer
      高分子学会
    • Place of Presentation
      名古屋工業大学
    • Year and Date
      2007-09-20
    • Description
      「研究成果報告書概要(和文)」より
  • [Presentation] nアルカン超薄膜の結晶化とその分子動力学2007

    • Author(s)
      山本 隆
    • Organizer
      高分子学会
    • Place of Presentation
      名古屋工業大学
    • Year and Date
      2007-09-19
    • Description
      「研究成果報告書概要(和文)」より
  • [Presentation] nアルカン超薄膜の結晶化とその分子動力学2007

    • Author(s)
      山本 隆
    • Organizer
      高分子学会
    • Place of Presentation
      京都国際会館
    • Year and Date
      2007-05-30
    • Description
      「研究成果報告書概要(和文)」より
  • [Presentation] らせん高分子の結晶化とキラリティー認識2007

    • Author(s)
      山本 隆
    • Organizer
      高分子学会
    • Place of Presentation
      京都国際会館
    • Year and Date
      2007-05-30
    • Description
      「研究成果報告書概要(和文)」より
  • [Presentation] Molecular dynamics in thin film formation in n-alkanes2007

    • Author(s)
      T. Yamamoto
    • Organizer
      SPSJ Symposium on Macromolecules
    • Place of Presentation
      Kyoto
    • Year and Date
      2007-05-30
    • Description
      「研究成果報告書概要(欧文)」より
  • [Presentation] Complexation and decomplexation between ring and chains molecules2007

    • Author(s)
      J. Imada
    • Organizer
      SPSJ Symposium on Macromolecules
    • Place of Presentation
      Kyoto
    • Year and Date
      2007-05-30
    • Description
      「研究成果報告書概要(欧文)」より
  • [Presentation] Chirality recognition in crystallization of helical polymers2007

    • Author(s)
      T. Yamamoto
    • Organizer
      SPSJ Symposium on Macromolecules
    • Place of Presentation
      Kyoto
    • Year and Date
      2007-05-30
    • Description
      「研究成果報告書概要(欧文)」より
  • [Presentation] n-アルカン超薄膜の結晶化過程の分子機構2006

    • Author(s)
      山口 亜紀
    • Organizer
      高分子学会
    • Place of Presentation
      富山大学
    • Year and Date
      2006-09-21
    • Description
      「研究成果報告書概要(和文)」より
  • [Presentation] らせん高分子の秩序形成における分子認識過程2006

    • Author(s)
      山本 隆
    • Organizer
      高分子学会
    • Place of Presentation
      富山大学
    • Year and Date
      2006-09-21
    • Description
      「研究成果報告書概要(和文)」より
  • [Presentation] モデル化したシクロデキストリンによる鎖長認識シミュレーション2006

    • Author(s)
      浦上 直人
    • Organizer
      高分子学会
    • Place of Presentation
      富山大学
    • Year and Date
      2006-09-21
    • Description
      「研究成果報告書概要(和文)」より
  • [Presentation] Molecular mechnisms of thin film crystallization ofn-alkanes2006

    • Author(s)
      A. Yamaguchi
    • Organizer
      SPSJ Symposium on Macromolecules
    • Place of Presentation
      Toyama
    • Year and Date
      2006-09-21
    • Description
      「研究成果報告書概要(欧文)」より
  • [Presentation] Molecular recognition in selfOorganization of helical polymers2006

    • Author(s)
      T. Yamamoto
    • Organizer
      SPSJ Symposium on Macromolecules
    • Place of Presentation
      Toyama
    • Year and Date
      2006-09-21
    • Description
      「研究成果報告書概要(欧文)」より
  • [Presentation] Simulation of molecular recognition of chain lengths in model cyclodextrin2006

    • Author(s)
      N. Urakami
    • Organizer
      SPSJ Symposium on Macromolecules
    • Place of Presentation
      Toyama
    • Year and Date
      2006-09-21
    • Description
      「研究成果報告書概要(欧文)」より
  • [Presentation] Molecular dynamics simulation of thin film formation2006

    • Author(s)
      T. Yamamoto
    • Organizer
      SPSJ Symposium on Macromolecules
    • Place of Presentation
      Nagoya
    • Year and Date
      2006-09-20
    • Description
      「研究成果報告書概要(欧文)」より
  • [Presentation] らせん分子オリゴマーの結晶化と構造相転移-分子動力学シミュレーション2006

    • Author(s)
      山本 隆
    • Organizer
      高分子学会
    • Place of Presentation
      名古屋国際会議場
    • Year and Date
      2006-05-25
    • Description
      「研究成果報告書概要(和文)」より
  • [Presentation] n-アルカン薄膜の結晶化と高次構造形成-分子動力学シミュレーション2006

    • Author(s)
      山口 亜紀
    • Organizer
      高分子学会
    • Place of Presentation
      名古屋国際会議場
    • Year and Date
      2006-05-25
    • Description
      「研究成果報告書概要(和文)」より
  • [Presentation] モデルシクロデキストリンによる包接現象シミュレーション2006

    • Author(s)
      浦上 直人
    • Organizer
      高分子学会
    • Place of Presentation
      名古屋国際会議場
    • Year and Date
      2006-05-25
    • Description
      「研究成果報告書概要(和文)」より
  • [Presentation] Molecular dunamics simulation of crystallization in helical Oligomer2006

    • Author(s)
      T. Yamamoto
    • Organizer
      SPSJ Symposium on Macromolecules
    • Place of Presentation
      Nagoya
    • Year and Date
      2006-05-25
    • Description
      「研究成果報告書概要(欧文)」より
  • [Presentation] Molecular dynamics simulation of thin film crystallization of n-alaknes2006

    • Author(s)
      A. Yamaguchi
    • Organizer
      SPSJ Symposium on Macromolecules
    • Place of Presentation
      Nagoya
    • Year and Date
      2006-05-25
    • Description
      「研究成果報告書概要(欧文)」より
  • [Presentation] Molecular simulation of conrplexation in model cyclodextrin2006

    • Author(s)
      N. Urakami
    • Organizer
      SPSJ Symposium on Macromolecules
    • Place of Presentation
      Nagoya
    • Year and Date
      2006-05-25
    • Description
      「研究成果報告書概要(欧文)」より
  • [Patent(Industrial Property Rights)] 特許2007

    • Inventor(s)
      山本隆, 他3名
    • Industrial Property Rights Holder
      山本隆, 他3名
    • Industrial Property Number
      特願2007-182358
    • Filing Date
      2007-07-11
    • Description
      「研究成果報告書概要(和文)」より

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Published: 2010-02-04  

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