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2006 Fiscal Year Final Research Report Summary

Structure and dynamics of water and silicon in carbon nanotube

Research Project

Project/Area Number 15201021
Research Category

Grant-in-Aid for Scientific Research (A)

Allocation TypeSingle-year Grants
Section一般
Research Field Nanostructural science
Research InstitutionOKAYAMA UNIVERSITY

Principal Investigator

TANAKA Hideki  OKAYAMA UNIVERSITY, Graduate School of Natural Science and Technology, Professor, 大学院自然科学研究科, 教授 (80197459)

Project Period (FY) 2003 – 2006
KeywordsWater / Nanotubes / Simulation / Phase Transition
Research Abstract

Recent computational studies showed that spherical particles take several chiral and achiral one-dimensional structures when closely packed in narrow cylindrical pores and an experimental study confirmed that C60 molecules form some of the predicted structures in carbon nanotubes. These results for different systems imply generic phase behaviour of spherical particles in cylindrical cavities but our knowledge on possible phases is yet fragmentary and nature of phase transformations among them is little explored. Here we show for a model system of argon in carbon nanotubes that first ten solid phases are in one-to-one correspondence with the first ten ways of folding a triangular lattice, each being characterized by a roll-up vector like the single-walled carbon nanotube. We then obtain, by inherent-structure calculation and molecular dynamics simulation, phase diagrams of the system in pressure-diameter and temperature-diameter planes, thereby being able to unveil the layered surfaces of phase boundaries that eventually disappear as temperature is increased. Consequences of such phase boundaries are that two types of freezing, gradual and abrupt transformation, are possible for any of the one-dimensional solids, that changing the tube diameter by a tenth of particle's diameter may alter the resulting solid phase as well as the type of freezing behaviour, and that changing the pressure may induce several structural changes in a given nanotube but changing the temperature may only give rise to a single, and in most cases gradual, liquid-solid phase transformation.

  • Research Products

    (6 results)

All 2006

All Journal Article (6 results)

  • [Journal Article] Theoretical studies on the structure and dynamics of water, ice, and clathrate hydrate2006

    • Author(s)
      Hideki Tanaka
    • Journal Title

      Bull. Chem. Soc. Jpn. 79

      Pages: 1621-1644

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] Close-Packed structures and phase diagram of soft spheres in cylindrical pores2006

    • Author(s)
      Kenichiro Koga
    • Journal Title

      J. Chem. Phys. 124

      Pages: 131103, 1-4

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] 微小空間内の水のふるまい2006

    • Author(s)
      甲賀 研一郎
    • Journal Title

      現代化学 426

      Pages: 24-30

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] Theoretical studies on thestructure and dynamics of water, ice, and clathrate hydrate2006

    • Author(s)
      Hideki Tanaka
    • Journal Title

      Bull.Chem.Soc.Jpn. 79

      Pages: 1621-1644

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Close-Packed structures and phase diagram of soft spheres in cylindrical pores2006

    • Author(s)
      Kenichiro Koga
    • Journal Title

      J.Chem.Phys. 124

      Pages: 131103, 1-131103,4

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Phase behavior of water in nanospace2006

    • Author(s)
      Kenichiro Koga
    • Journal Title

      Gendai-Kagaku 462

      Pages: 24-30

    • Description
      「研究成果報告書概要(欧文)」より

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Published: 2008-05-27  

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