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MACROMOLECULAR ORDERING; MOLECULAR DYNAMICS OF CHAIN FOLDING

Research Project

Project/Area Number 10640371
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 InstitutionYamaguchi University

Principal Investigator

YAMAMOTO Takeshi  YAMAGUCHI UNIVERSITY, FACULTY OF SCIENCE, PROFESSOR, 理学部, 教授 (00127797)

Co-Investigator(Kenkyū-buntansha) NOZAKI Koji  YAMAGUCHI UNIVERSITY, FACULTY OF SCIENCE, ASSISTANT, 理学部, 助手 (80253136)
Project Period (FY) 1998 – 1999
Project Status Completed (Fiscal Year 1999)
Budget Amount *help
¥3,900,000 (Direct Cost: ¥3,900,000)
Fiscal Year 1999: ¥500,000 (Direct Cost: ¥500,000)
Fiscal Year 1998: ¥3,400,000 (Direct Cost: ¥3,400,000)
KeywordsSTRUCTURE FORMATION / CHAIN FOLDING / MACROMOLECULES / POLYMERS / CRYSTAL GROWTH / SURFACE / COMPUTER SIMULATION / POLYMER CRYSTAL / フオールデイング / モレーキュラー・ダイナミクス / 折れ畳み / モレキュラーダイナミクス / 分子動力学シミュレーション
Research Abstract

Macromolecules, such as synthetic polymers, proteins, and DNAs, have attracted great attention due to their novel properties that have never been studied for usual low molecular mass substances. Especially the macromolecular, ordering is of great interest since it is a fundamental process involved in polymer crystallization, protein folding, etc. We have here investigated the molecular processes of macromolecular ordering by experiments and computer simulations.
We have first investigated the molecular mechanism of secondary nucleation on a growth surface of the polymer crystal. We adopt a simplified model of polyethylene molecule made of 500 beads connected by springs, and consider the crystallization from a vapor phase neglecting surrounding molecules. A strongly collapsed chain in a vacuum was placed near the infinitely wide lateral-surface of the polymer crystal, and the molecular processes of adsorption and ordering were investigated by molecular dynamics simulation. It was found t … More hat the polymer chain is quickly adsorbed, in a stepwise manner, to form a layer structure : a multilayered at lower temperature and a monolayered at higher temperature. The chain segments adsorbed to the surface align parallel with each other and gradually, within several ns, grow into a neat chain folded lamella with predominantly adjacent-reentry folds. The thickness of the lamella sensibly depends on the crystallization temperature and shows a rapid increase around the melting point.
The chain molecules, such as n- alkanes, are recently found to show monolayers or bilayers on free surface of the liquid. We have also investigated, by molecular dynamics simulation, the surface crystallization, monolayer formation, and chain diffusion within the monolayer and between the monolayer and the sustaining melt phase.
Beside these works on polymer ordering, we have made investigations on the structural phase transitions in polymer crystals both by experimental methods and by computer simulation. Less

Report

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

    (21 results)

All Other

All Publications (21 results)

  • [Publications] T.Yamamoto: "Molecular dynamics of polymer ordering I.Crystallization from vaspsvphase"J.Chem.Phys.. 109. 4638-4645 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] R.Kameya: "Crystalline Phase transitions with large conformational changes in TDPA"J.Materials Sci.. 34. 5015-5020 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] M.Hirose: "Cristal structure of α and β forms of isotactic polypropylene"Comput.Theoretical.Polym.Sci.. (in print).

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] G.Z.Li: "Effect of crystallization conditions on single crystals of ladder like pollymer"Polymer. 41. 2827-2830 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] K.Nozaki: "Mechanism of primary nucleation and origin of hysteresis in the rotator transion of n-alkane"J.Materials Sci.. (in print).

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] T.Yamamoto: "A Monte Carlo stugy of the pattem formation during transtions in n-alkane crystals"J.Chem.Phys.. (in print).

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] Molecular dynamics simulation of polymer ordering I. Crystallization from vapor phase: "Molecular dynamics simulation of polymer ordering I. Crystallization from vapor phase"J. Chem. Phys.. 109. 4638-4645 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] R. Kameya, K. Nozaki, and T. Yamamoto: "Crystalline phase transition with a large conformational change in a thiodicarboxylic acid"J. Materials Sci.. 34. 5015-5020 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] M. Hirose, T. Yamamoto, and M. Naiki: "Crystal structure of the α and the β forms of isotactic polypropylene : A Monte Carlo simulation"Comput. Theor. Polym. Sci.. (in print). (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] G. Z. Li, T. Yamamoto, K. Nozaki, and M. Hikosaka: "Effect of crystallization conditions on single crystals of ladderlike polyphenylenesilsesquioxane (PPSQ)"Polymer. 41. 2827-2830 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] K. Nozaki and. M. Hikosaka: "Mechanism of primary nucleation and origin of hysteresie in the rotator phase transition of an odd n-alkane"J. Materials Sci.. (in print). (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] T. Yamamoto, S. Matsumoto, and M. Hirose: "A Monte Carlo study of the pattern formation during transitions in n-alkane crystals"J. Chem. Phys.. (in print). (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] 山本 隆: "高分子結晶のダイナミクス:相転移と構造形成"高分子. 48. 312-315 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] R.Kameya: "Crystalline phase transition with a large conformational change in TDPA"J.Materials Sci.. 34. 5015-5020 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] M.Hirose: "Crystals structure of the α and the β forms of istactic polypropylene"Computational and Theoretical Polym.Sci.. (in print).

    • Related Report
      1999 Annual Research Report
  • [Publications] G.Z.Li: "Effect of crystallization conditions on single crystals of PPSQ"Polymer. 41. 2827-2830 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] K.Nozaki: "Mechanism of primary nucleation and origin of hysteresis in n-alkane"J.Materials Sci.. (in print).

    • Related Report
      1999 Annual Research Report
  • [Publications] T.Yamamoto: "A Monte Carlo study of the pattern formation during transition in n-alkane"J.Chem.Phys.. (in print).

    • Related Report
      1999 Annual Research Report
  • [Publications] 山本隆: "Molecular dynamics simulation of polymer ordering" Journal of Chemical Physics. 109. 4638-4645 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] 広瀬正和、他: "Crystal structures of the α and the β forms of isotoctic polypropylene" Computational and theoretical Polymer Science. (印刷中).

    • Related Report
      1998 Annual Research Report
  • [Publications] 山本隆: "高分子結晶のダイナミクス:相転移と構造形成" 高分子(高分子学会誌). (印刷中).

    • Related Report
      1998 Annual Research Report

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

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