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Path integral simulation study of quantum dynamics of hydrogen doped inside carbon nanotubes

Research Project

Project/Area Number 18550018
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical chemistry
Research InstitutionNara Women's University

Principal Investigator

KINUGAWA Kenichi  Nara Women's University, Faculty of Science, Associate professor (50254446)

Project Period (FY) 2006 – 2007
Project Status Completed (Fiscal Year 2007)
Budget Amount *help
¥4,110,000 (Direct Cost: ¥3,600,000、Indirect Cost: ¥510,000)
Fiscal Year 2007: ¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000)
Fiscal Year 2006: ¥1,900,000 (Direct Cost: ¥1,900,000)
Keywordsnanotube-fullerene / new energy / hydrogen / simulation technology
Research Abstract

The centroid path integral molecular dynamics (CMD) simulations have been carried out for the systems of para-hydrogen contained inside the carbon nanotubes. For these simulations the CMD source program for numerical calculations has newly been developed. We have employed the isothermal-isobaric ensemble molecular dynamics technique to keep the pressure tensor along the z-direction constant and the temperature arising from all the degrees of freedom constant as well. The Andersen-type isobaric technique and the Nose-Hoover chain-type isothermal technique have been employed for this purpose. As for molecular interaction, the Silvera-Goldman potential and the Lennard-Jones potential have been assumed to be valid for the hydrogen-hydrogen and the hydrogen-carbon interaction, respectively. For the latter interaction, the nanotube inner wall has been smoothed out over the whole spatial range so that the nanotube wall should have flat and uniform surface without identification of carbon atoms. The CMD simulations for this model have been performed at the condition that the number of hydrogen molecules is 312, the temperature is 8-15 K, and Trotter number is 100. The anisotropy of dynamics has been clarified on the basis of the analysis of the mean square displacement and the velocity autocorrelation function of imaginary time path integral centroids of hydrogen molecules. Furthermore, it has been found that the hydrogen inside the nanotube tends to have higher melting temperature than the bulk system. As a reference of the nanotube hydrogen system, the physical properties of bulk hydrogen revealed by means of the CMD simulations have been reviewed as well.

Report

(3 results)
  • 2007 Annual Research Report   Final Research Report Summary
  • 2006 Annual Research Report
  • Research Products

    (4 results)

All 2007 2006

All Journal Article (2 results) Presentation (2 results)

  • [Journal Article] 経路積分セントロイド分子動力学で見た凝縮相水素の量子ダイナミクス2006

    • Author(s)
      衣川健一
    • Journal Title

      固体物理 41巻(11号)

      Pages: 831-840

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary 2006 Annual Research Report
  • [Journal Article] Path integral centroid molecular dynamics approach to Quantum dynamics of condensed hydrogen2006

    • Author(s)
      Kenichi, Kinugawa
    • Journal Title

      Solid State Physics("Kotai Butsuri", in Japanese) 41(11)

      Pages: 831-840

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] 量子多分子系ダイナミクス・シミュレーションによる低温物質の物性の解明2007

    • Author(s)
      衣川健一
    • Organizer
      日本大学計算物質科学フォーラム研究会
    • Place of Presentation
      東京・日本大学本部
    • Year and Date
      2007-12-08
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Studies of low temperature physical properties revealed by means of quantum many-body molecular dynamics simulations2007

    • Author(s)
      Kenichi, Kinugawa
    • Organizer
      Nippon University computational science forum
    • Place of Presentation
      Nippon University, Tokyo
    • Year and Date
      2007-12-08
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary

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Published: 2006-04-01   Modified: 2016-04-21  

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