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Dynamics of Molecular Aggregation for Polyaromatic Compounds by Means of Molecular Dynamic simulation

Research Project

Project/Area Number 11650804
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field 触媒・化学プロセス
Research InstitutionHOKKAIDO UNIVERSITY

Principal Investigator

KUMAGAI Haruo  Hokkaido University, Grad.School of Eng., Research Associate, 大学院・工学研究科, 助手 (30234511)

Project Period (FY) 1999 – 2000
Project Status Completed (Fiscal Year 2000)
Budget Amount *help
¥3,600,000 (Direct Cost: ¥3,600,000)
Fiscal Year 2000: ¥500,000 (Direct Cost: ¥500,000)
Fiscal Year 1999: ¥3,100,000 (Direct Cost: ¥3,100,000)
KeywordsMolecular Dynamics / Spin-spin relaxation time / ^1H-NMR / Polyaromatic compounds / Mesophase / Pitch / 重出炭化水素
Research Abstract

Change in the molecular mobility of coal tar pitch during heat treatment and subsequent cooling process were observed using ^1H-NMR.Three components, G1, G2 and L having different transverse magnetization decays were detected in the pitch upon heating. Magnetization decays of G1 and L agreed well with those of mesophase and fully fused isotropic pitch respectively. When heat treatment time was shorter, no G1 was detected while mesophase were observed in the pitch after cooling, confirming mesophase formation upon cooling after heat treatment. It was found that the formation of mesophase upon cooling accompanies the complete conversion of G2 into G1 and that the G1 formed hardly fused again while reheated to 723K.Considering the results obtained from 1H-NMR study, the mechanisms for aggregation of polyaromatic compounds were investigated using molecular dynamic (MD) simulation. MD simulation was carried out using coronene or pyrene and alkyl naphthalene as the model compounds of polyaromatic compounds and matrix respectively. The aggregation of polyaromatic compounds affected with the length *nd number of alkyl chains attached on the matrix molecules. Van der Waals and electrostatics interaction provided strong driving force for aggregation of polyaromatic compounds. The aggregated polyaromatic compounds hardly dissociated again while reheating simulation process. The results obtained in the research project reveal that the aggregation process of polyaromatic compounds was governed with the nature of matrix molecules.

Report

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

    (4 results)

All Other

All Publications (4 results)

  • [Publications] Ryo Moriyama,Haruo Kumagai: "Formation of mesophase spheres from a coal tar pitch upon heating and subsequent cooling observed by an in situ ^1H-NMR"Carbon. 38・6. 749-758 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] R.Moriyama, H.Kumagai: "Formation of mesophase spheres from a Coal Tar Pitch upon Heating and Subsequent Cooling Observed by an in situ ^1H-NMR"Carban. 38-6. 749-758 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] Ryo Moriyama, Haruo Kumagai: "Formation of mesophase spheres from a coal tar pitch upon heating and subsequent cooling observed by an in situ ^1H-NMR"Carbon. 38・6. 749-758 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] R.MORIYAMA, H.KUMAGAI: "Formation of mesophase spheres from a coal tar pitch upon heating and subsequent cooling observed by an in situ 1H-NMR"Carbon. 38・6(未定)(発効予定). (2000)

    • Related Report
      1999 Annual Research Report

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Published: 1999-04-01   Modified: 2016-04-21  

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