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Modeling of One-dimensional Quantum Hydrogen by Path Integral Formalism

Research Project

Project/Area Number 23651095
Research Category

Grant-in-Aid for Challenging Exploratory Research

Allocation TypeMulti-year Fund
Research Field Nanostructural science
Research InstitutionKyoto University

Principal Investigator

TANAKA Hideki  京都大学, 工学研究科, 講師 (80376368)

Project Period (FY) 2011
Project Status Completed (Fiscal Year 2011)
Budget Amount *help
¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
Fiscal Year 2011: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
Keywords一次元量子水素 / X線回折測定 / 経路積分 / 一次元水素 / MEM/Rietveld / 多孔性配位高分子 / 量子力学的効果
Research Abstract

One-dimensional system of confined H2 and D2 in the porous coordination polymer([Ca(C4O4)(H2O)] n)(PCP 1) was investigated by the powder X-ray structural analysis with synchrotron radiation(SPring8, BL02B2 beamline), low temperature adsorption measurement, and molecular simulation based on the Feynman path integral formalism. Quantum effects due to the uncertainty of the position of a confined molecule were successfully observed for the one-dimensional system of confined H2 and D2 in PCP 1.

Report

(2 results)
  • 2011 Annual Research Report   Final Research Report ( PDF )
  • Research Products

    (6 results)

All 2011 Other

All Presentation (3 results) Book (1 results) Remarks (2 results)

  • [Presentation] 分子シミュレーションによるゼオライト鋳型炭素の合成とその応用可能性2011

    • Author(s)
      田中秀樹, 真木晶, 中村和彦, 西原洋知, 山本健太郎, 京谷隆, 宮原稔
    • Organizer
      第4回化学工学3支部合同福井大会
    • Place of Presentation
      福井
    • Year and Date
      2011-12-09
    • Related Report
      2011 Annual Research Report 2011 Final Research Report
  • [Presentation] ゼオライト鋳型炭素の分子モデリングおよび吸着挙動シミュレーション2011

    • Author(s)
      田中秀樹, 真木晶, 西原洋知, 山本健太郎, 京谷隆, 宮原稔
    • Organizer
      化学工学会第43回秋季大会
    • Place of Presentation
      名古屋
    • Year and Date
      2011-09-14
    • Related Report
      2011 Annual Research Report 2011 Final Research Report
  • [Presentation] Modeling Capillary Condensation in Mesoporous Silica with Surface Roughness2011

    • Author(s)
      H. Tanaka, N. Nishiyama, T. Nishino and M. T. Miyahara
    • Organizer
      9th International Symposium on the Characterization of Porous Solids
    • Place of Presentation
      Dresden, Germany
    • Year and Date
      2011-06-07
    • Related Report
      2011 Annual Research Report 2011 Final Research Report
  • [Book] 「炭素物質とナノカーボンが形成する表面と空間の化学」(分担執筆),「炭素学」2011

    • Author(s)
      服部義之, 田中秀樹, 田中一義, 東原秀和, 篠原久典
    • Publisher
      化学同人
    • Related Report
      2011 Final Research Report
  • [Remarks]

    • URL

      http://www.cheme.kyoto-u.ac.jp/2koza/index.html

    • Related Report
      2011 Final Research Report
  • [Remarks]

    • URL

      http://www.cheme.kyoto-u.ac.jp/2koza/index.html

    • Related Report
      2011 Annual Research Report

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Published: 2011-08-05   Modified: 2019-07-29  

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