• Search Research Projects
  • Search Researchers
  • How to Use
  1. Back to previous page

Multiscale modeling for nucleation, growth and bundle formation of single-walled carbon nanotube

Research Project

Project/Area Number 18686017
Research Category

Grant-in-Aid for Young Scientists (A)

Allocation TypeSingle-year Grants
Research Field Thermal engineering
Research InstitutionThe University of Tokyo

Principal Investigator

SHIBUTA Yasushi  The University of Tokyo, 大学院・工学系研究科, 助教 (90401124)

Research Collaborator エリオット ジェームズ  英国ケンブリッジ大学, 材料科学科, 講師
Project Period (FY) 2006 – 2008
Project Status Completed (Fiscal Year 2008)
Budget Amount *help
¥28,470,000 (Direct Cost: ¥21,900,000、Indirect Cost: ¥6,570,000)
Fiscal Year 2008: ¥3,510,000 (Direct Cost: ¥2,700,000、Indirect Cost: ¥810,000)
Fiscal Year 2007: ¥16,640,000 (Direct Cost: ¥12,800,000、Indirect Cost: ¥3,840,000)
Fiscal Year 2006: ¥8,320,000 (Direct Cost: ¥6,400,000、Indirect Cost: ¥1,920,000)
Keywordsナノチューブ / ナノチューブ・フラーレン / 分子動力学法 / マルチスケール解析 / 国際研究者交流:イギリス
Research Abstract

本研究ではカーボンナノチューブ生成・成長過程の理解を目的とし,第一原理計算から構築したポテンシャル関数を用いた古典分子動力学法により,孤立炭素原子が1nm程度の触媒金属微粒子を介して初期核(キャップ)構造を生成する過程及び,モンテカルロ法により初期核生成後の円筒構造の成長過程を検討し,触媒種の違い,炭素原子濃度等の条件により単層及び多層ナノチューブに成長する機構の違いを定性的に明らかにした.

Report

(4 results)
  • 2008 Annual Research Report   Final Research Report ( PDF )
  • 2007 Annual Research Report
  • 2006 Annual Research Report
  • Research Products

    (29 results)

All 2009 2008 2007 2006

All Journal Article (18 results) (of which Peer Reviewed: 15 results) Presentation (11 results)

  • [Journal Article] A molecular dynamics study of the graphitization ability of transition metals for catalysis of carbon nanotube growth via chemical vapor deposition2009

    • Author(s)
      Y. Shibuta, J. A. Elliott
    • Journal Title

      Chemical Physics Letters 472

      Pages: 200-206

    • Related Report
      2008 Final Research Report
    • Peer Reviewed
  • [Journal Article] Energetic stability of molybdenum nanoclusters studied with basin-hopping Monte Carlo and semi-empirical quantum methods2009

    • Author(s)
      J.A. Elliott, Y. Shibuta
    • Journal Title

      Journal of Computational and Theoretical Nanoscience 6(印刷中)

    • Related Report
      2008 Final Research Report
    • Peer Reviewed
  • [Journal Article] A multiscale approach for modeling the early stage growth of single and multiwall carbon nanotubes produced by a catalytic chemical vapor deposition process2009

    • Author(s)
      J.A. Elliott, M. Hamm, Y. Shibuta
    • Journal Title

      The Journal of Chemical Physics 130

    • Related Report
      2008 Final Research Report
    • Peer Reviewed
  • [Journal Article] A multiscale approach for modeling the early stage growth of single and multiwall carbon nanotubes produced by a catalytic chemical vapor deposition process2009

    • Author(s)
      J. A. Elliott, M. Hamm, Y. Shibuta
    • Journal Title

      The Journal of Chemical Physics 130

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Energetic stability of molybdenum nanoclusters studied with basin-h opping Monte Carlo and semi-empirical quantum methods2009

    • Author(s)
      J. A. Elliott, Y. Shibuta
    • Journal Title

      Journal of Computational and Theoretical Nanoscience 6(印刷中)(掲載決定))

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A semi-empirical molecular orbital study of freestanding and fullerene-encapsulated Monanocluster2008

    • Author(s)
      J.A. Elliott, Y. Shibuta
    • Journal Title

      Molecular Simulation 34

      Pages: 891-903

    • Related Report
      2008 Final Research Report
    • Peer Reviewed
  • [Journal Article] A molecular dynamics study of the phase transition in bcc metal nanoparticles2008

    • Author(s)
      Y. Shibuta, T. Suzuki
    • Journal Title

      The Journal of Chemical Physics 129

    • Related Report
      2008 Annual Research Report 2008 Final Research Report
    • Peer Reviewed
  • [Journal Article] A semi-empirical molecular orbital study of freestanding and fullerene-encapsulated Mo nanocluster2008

    • Author(s)
      J. A. Elliott, Y. Shibuta
    • Journal Title

      Molecular Simulation 34

      Pages: 891-903

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Melting and nucleation of iron nanoparticles: A molecular dynamics study2007

    • Author(s)
      Y. Shibuta, T. Suzuki
    • Journal Title

      Chemical Physics Letters 445

      Pages: 265-270

    • Related Report
      2008 Final Research Report
    • Peer Reviewed
  • [Journal Article] Bond-order potential for transition metal carbide cluster for the growth simulation of a single-walled carbon nanotube2007

    • Author(s)
      Y. Shibuta, S. Maruyama
    • Journal Title

      Computational Materials Science 39

      Pages: 842-848

    • Related Report
      2008 Final Research Report
    • Peer Reviewed
  • [Journal Article] A Molecular dynamics study of the effect of a substrate on catalytic metal clusters in nucleation process of single-walled carbon nanotubes2007

    • Author(s)
      Y. Shibuta, S. Maruyama
    • Journal Title

      Chemical Physics Letters 437

      Pages: 218-223

    • Related Report
      2008 Final Research Report
    • Peer Reviewed
  • [Journal Article] Bond-order potential for transition metal carbide cluster for the growth simulation of a single-walled carbon nanotube2007

    • Author(s)
      Yasushi Shibuta, Shigeo Maruyama
    • Journal Title

      Computational Materials Science 39

      Pages: 842-848

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Melting and nucleation of iron nanoparticles: A molecular dynamics study2007

    • Author(s)
      Yasushi Shibuta, Toshio Suzuki
    • Journal Title

      Chemical Physics Letters 445

      Pages: 265-270

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A Molecular dynamics study of the effect of a substrate on catalytic metal clusters in nucleation process of single-walled carbon nanotubes2007

    • Author(s)
      Yasushi Shibuta, Shigeo Maruyama
    • Journal Title

      Chemical Physics Letter 437

      Pages: 218-223

    • Related Report
      2006 Annual Research Report
  • [Journal Article] A Molecular dynamics study of the carbon-catalyst interaction energy for multi-scale modelling of single wall carbon nanotube growt2006

    • Author(s)
      Y. Shibuta, J.A. Elliott
    • Journal Title

      Chemical Physics Letters 427

      Pages: 365-370

    • Related Report
      2008 Final Research Report
    • Peer Reviewed
  • [Journal Article] 基板上の金属粒子からの単層カーボンナノチューブ生成の分子動力学法シミュレーション2006

    • Author(s)
      澁田靖, 丸山茂夫
    • Journal Title

      日本機械学会論文集(B編) 72巻

      Pages: 2519-2523

    • NAID

      110004837215

    • Related Report
      2008 Final Research Report
    • Peer Reviewed
  • [Journal Article] 基板上の金属粒子からの単層カーボンナノチューブ生成の分子動力学法シミュレーション2006

    • Author(s)
      澁田靖, 丸山茂夫
    • Journal Title

      日本機械学会論文集(B編) 72巻772号

      Pages: 2519-2523

    • NAID

      110004837215

    • Related Report
      2006 Annual Research Report
  • [Journal Article] A Molecular dynamics study of the carbon-catalyst interaction energy for multi-scale modelling of single wall carbon nanotube growth2006

    • Author(s)
      Yasushi Shibuta, James A.Elliott
    • Journal Title

      Chemical Physics Letter 427

      Pages: 365-370

    • Related Report
      2006 Annual Research Report
  • [Presentation] Molecular dynamics study of the phase transition in the bcc metal nanoparticles2009

    • Author(s)
      Y. Shibuta, T. Suzuki
    • Organizer
      APS March Meeting 2009
    • Place of Presentation
      Pittsburgh, USA
    • Related Report
      2008 Annual Research Report 2008 Final Research Report
  • [Presentation] A molecular dynamics study of the graphitization ability of transiti on metals for catalysis of carbon nanotube growth via chemical vap or deposition2008

    • Author(s)
      Y. Shibuta, J. A. Elliott
    • Organizer
      2008 MRS Fall Meeting
    • Place of Presentation
      Boston, USA
    • Year and Date
      2008-12-01
    • Related Report
      2008 Annual Research Report
  • [Presentation] Multiscale modeling of early stage growth of CNTs produced by a catalytic CVD process2008

    • Author(s)
      J.A. Elliott, Y. Shibuta
    • Organizer
      APS March Meeting 2008
    • Place of Presentation
      New Orleans, USA
    • Year and Date
      2008-03-11
    • Related Report
      2008 Final Research Report
  • [Presentation] Multiscale modeling of early stage growth of CNTs produced by a catalytic CVD process2008

    • Author(s)
      James A. Elliott, Yasushi Shibuta
    • Organizer
      APS March Meeting 2008
    • Place of Presentation
      New Orleans, Louisiana, USA
    • Year and Date
      2008-03-11
    • Related Report
      2007 Annual Research Report
  • [Presentation] A molecular dynamics study of the melting and nucleation of iron nanoparticles2008

    • Author(s)
      Y. Shibuta, T. Suzuki
    • Organizer
      APS March Meeting 2008
    • Place of Presentation
      New Orleans, USA
    • Year and Date
      2008-03-10
    • Related Report
      2008 Final Research Report
  • [Presentation] A molecular dynamics study of the melting and nucleation of iron nano particles2008

    • Author(s)
      Yasushi Shibuta, Toshio Suzuki
    • Organizer
      APS March Meeting 2008
    • Place of Presentation
      New Orleans, Louisiana, USA
    • Year and Date
      2008-03-10
    • Related Report
      2007 Annual Research Report
  • [Presentation] A molecular dynamics study of the graphitization ability of transition metals for catalysis of carbon nanotube growth via chemical vapor deposition2008

    • Author(s)
      Y. Shibuta, J.A. Elliott
    • Organizer
      2008 MRS Fall Meeting
    • Place of Presentation
      Boston, USA
    • Related Report
      2008 Final Research Report
  • [Presentation] 鉄クラスターの核生成・融解過程の分子動力学2007

    • Author(s)
      澁田靖・鈴木俊夫
    • Organizer
      日本鉄鋼協会第154回秋季大会
    • Place of Presentation
      岐阜大学
    • Year and Date
      2007-09-21
    • Related Report
      2008 Final Research Report 2007 Annual Research Report
  • [Presentation] Multiscale modeling for the early stage growth of CNTs produced by a catalytic CVD process2007

    • Author(s)
      J.A. Elliott, Y. Shibuta
    • Organizer
      NT07
    • Place of Presentation
      Ouro Perto, Brazil
    • Year and Date
      2007-06-24
    • Related Report
      2008 Final Research Report
  • [Presentation] Multiscale modeling for the early stage growth of CNTs produced by a catalytic CVD process2007

    • Author(s)
      James A. Elliott, Yasushi Shibuta
    • Organizer
      NT07
    • Place of Presentation
      Our Preto, Brazil
    • Year and Date
      2007-06-24
    • Related Report
      2007 Annual Research Report
  • [Presentation] Molecular Dynamics Simulation of a Nucleation Process of an SWNT in Alcohol Catalytic CVD Technique2006

    • Author(s)
      S. Hirama, Y. Shibuta, S. Maruyama
    • Organizer
      NT06
    • Place of Presentation
      Nagano, Japan
    • Year and Date
      2006-03-19
    • Related Report
      2008 Final Research Report

URL: 

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

Information User Guide FAQ News Terms of Use Attribution of KAKENHI

Powered by NII kakenhi