• Search Research Projects
  • Search Researchers
  • How to Use
  1. Back to previous page

Computer simulation of chiral recognition in crystallization of helical polymers

Research Project

Project/Area Number 16605007
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field 計算科学
Research InstitutionYamaguchi University

Principal Investigator

YAMAMOTO Takashi  Yamaguchi University, Faculty of Science, Professor, 理学部, 教授 (00127797)

Co-Investigator(Kenkyū-buntansha) URAKAMI Naohito  Yamaguchi University, Faculty of Science, Lecturer, 理学部, 講師 (50314795)
Project Period (FY) 2004 – 2005
Project Status Completed (Fiscal Year 2005)
Budget Amount *help
¥3,800,000 (Direct Cost: ¥3,800,000)
Fiscal Year 2005: ¥900,000 (Direct Cost: ¥900,000)
Fiscal Year 2004: ¥2,900,000 (Direct Cost: ¥2,900,000)
Keywordspolymers / crystallization / helical polymers / molecular recognition / computational science / computer simulation / molecular dynamics simulation / Monte Carlo simulation / コンピュータ・シミュレーション / 分子動力学シミュレーション / 構造発現 / 螺旋高分子 / キラリティー
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 dynamics simulation. Straightforward approaches to the problem being quite difficult, we have adopted a different strategy of categorizing the helical polymers into two distinct types ; one type 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. Both types of helical polymers were constructed by use of the united atom model, but they showed quite distinct crystallization behavior ; the crystallization of the former type polymer was rather fast, while that of the latter type polymer was extremely slow. We have found that the bare helix, when rapidly cooled in free … More 3D-space, freezes into partially ordered state with limited intramolecular and intermolecular order, and that remarkable improvement of order and growth of ordered chain folded crystallite occur by very longtime annealing of the partially ordered state around the apparent freezing temperature. We have also studied crystallization of the bare helix upon a growth surface ; the crystallization in this case proceeded much faster through highly cooperative process of the intermolecular and the intramolecular degree of freedom. On the other hand, crystallization of the realistic model of isotactic polypropylene (iPP) having pendant methylene groups was found to be extremely sluggish. By restricting the spatial dimension of the system thereby fully disentangling the chain, we have observed the molecule of iPP crystallize very quickly onto the crystal substrate made of the same iPP chain. Quite remarkable was that the molecule of iPP strictly recognizes the helical sense of the substrate chain and efficiently selects its chirality during crystallization. Less

Report

(3 results)
  • 2005 Annual Research Report   Final Research Report Summary
  • 2004 Annual Research Report
  • Research Products

    (11 results)

All 2005 2004

All Journal Article (10 results) Book (1 results)

  • [Journal Article] Molecular dynamics simulation of crystallization in helical polymers2005

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

      Journal of Chemical Physics 123

      Pages: 234906-234906

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Annual Research Report 2005 Final Research Report Summary
  • [Journal Article] Molecular dynamics modeling of polymer crystallization; from_simple_polymers to helical ones2005

    • Author(s)
      T.Yamamoto et al.
    • Journal Title

      Faraday Discussion 128

      Pages: 75-75

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Molecular dynamics modeling of the crystal-melt interfaces_and_the growth of chain folded lamellae2005

    • Author(s)
      T.Yamamoto
    • Journal Title

      Advance in Polymer Science 191

      Pages: 37-37

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Molecular dynamics simulation of crystallization in helical polymers2005

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

      Journal of Chemical Physics, 123

      Pages: 234906-234906

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Molecular dynamics modeling of polymer crystallization ; from simple polymers to helical ones2005

    • Author(s)
      T.Yamamoto et al.
    • Journal Title

      Faraday Discussion 128

      Pages: 75-75

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Annual Research Report 2005 Final Research Report Summary
  • [Journal Article] Molecular dynamics modeling of the crystal-melt interfaces and the growth of chain folded lamellae2005

    • Author(s)
      T.Yamamoto
    • Journal Title

      Advance in Polymer Science 191

      Pages: 37-37

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Annual Research Report 2005 Final Research Report Summary
  • [Journal Article] Molecular dynamics modeling of polymer crystallization ; from simple polymers to helical ones2005

    • Author(s)
      T.Yamamoto
    • Journal Title

      Faraday Discussion 128

      Pages: 75-75

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Molecular dynamics modeling of polymer crystallization from the melt2004

    • Author(s)
      T.Yamamoto
    • Journal Title

      Polymer 45

      Pages: 1357-1357

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary 2004 Annual Research Report
  • [Journal Article] Chain dynamics on polymer crystallization from a stretched amorphous state : a molecular dynamics simulation2004

    • Author(s)
      A.Koyama et al.
    • Journal Title

      Slow dynamics in complex systems, 3^<rd> International Conference 3

      Pages: 277-277

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Chain dynamics on polymer crystallization from a stretched amorphous state : a molecular dynamics simulation2004

    • Author(s)
      A.Koyama
    • Journal Title

      Slow dynamics in complex systems, 3^<rd> International Conference 3

      Pages: 277-277

    • Related Report
      2004 Annual Research Report
  • [Book] Interphases and Mesophases in Polymer Crystallization2005

    • Author(s)
      T.Yamamoto
    • Publisher
      Springer Verlag(印刷中)
    • Related Report
      2004 Annual Research Report

URL: 

Published: 2004-04-01   Modified: 2016-04-21  

Information User Guide FAQ News Terms of Use Attribution of KAKENHI

Powered by NII kakenhi