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

• Project/Area Number: 18686017
• Research Category: Grant-in-Aid for Young Scientists (A)
• Allocation Type: Single-year Grants
• Research Field: Thermal engineering
• Research Institution: The 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: ¥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.

Research Products

• [Journal Article] A molecular dynamics study of the graphitization ability of transition metals for catalysis of carbon nanotube growth via chemical vapor deposition (2009)
  • Author(s): Y. Shibuta, J. A. Elliott
  • Journal Title: Chemical Physics Letters 472 Pages: 200-206
  • Peer Reviewed
• [Journal Article] Energetic stability of molybdenum nanoclusters studied with basin-hopping Monte Carlo and semi-empirical quantum methods (2009)
  • Author(s): J.A. Elliott, Y. Shibuta
  • Journal Title: Journal of Computational and Theoretical Nanoscience 6(印刷中)
  • 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 process (2009)
  • Author(s): J.A. Elliott, M. Hamm, Y. Shibuta
  • Journal Title: The Journal of Chemical Physics 130
  • 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 process (2009)
  • Author(s): J. A. Elliott, M. Hamm, Y. Shibuta
  • Journal Title: The Journal of Chemical Physics 130
  • Peer Reviewed
• [Journal Article] Energetic stability of molybdenum nanoclusters studied with basin-h opping Monte Carlo and semi-empirical quantum methods (2009)
  • Author(s): J. A. Elliott, Y. Shibuta
  • Journal Title: Journal of Computational and Theoretical Nanoscience 6(印刷中)(掲載決定))
  • Peer Reviewed
• [Journal Article] A semi-empirical molecular orbital study of freestanding and fullerene-encapsulated Monanocluster (2008)
  • Author(s): J.A. Elliott, Y. Shibuta
  • Journal Title: Molecular Simulation 34 Pages: 891-903
  • Peer Reviewed
• [Journal Article] A molecular dynamics study of the phase transition in bcc metal nanoparticles (2008)
  • Author(s): Y. Shibuta, T. Suzuki
  • Journal Title: The Journal of Chemical Physics 129
  • Peer Reviewed
• [Journal Article] A semi-empirical molecular orbital study of freestanding and fullerene-encapsulated Mo nanocluster (2008)
  • Author(s): J. A. Elliott, Y. Shibuta
  • Journal Title: Molecular Simulation 34 Pages: 891-903
  • Peer Reviewed
• [Journal Article] Melting and nucleation of iron nanoparticles: A molecular dynamics study (2007)
  • Author(s): Y. Shibuta, T. Suzuki
  • Journal Title: Chemical Physics Letters 445 Pages: 265-270
  • Peer Reviewed
• [Journal Article] Bond-order potential for transition metal carbide cluster for the growth simulation of a single-walled carbon nanotube (2007)
  • Author(s): Y. Shibuta, S. Maruyama
  • Journal Title: Computational Materials Science 39 Pages: 842-848
  • 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 nanotubes (2007)
  • Author(s): Y. Shibuta, S. Maruyama
  • Journal Title: Chemical Physics Letters 437 Pages: 218-223
  • Peer Reviewed
• [Journal Article] Bond-order potential for transition metal carbide cluster for the growth simulation of a single-walled carbon nanotube (2007)
  • Author(s): Yasushi Shibuta, Shigeo Maruyama
  • Journal Title: Computational Materials Science 39 Pages: 842-848
  • Peer Reviewed
• [Journal Article] Melting and nucleation of iron nanoparticles: A molecular dynamics study (2007)
  • Author(s): Yasushi Shibuta, Toshio Suzuki
  • Journal Title: Chemical Physics Letters 445 Pages: 265-270
  • 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 nanotubes (2007)
  • Author(s): Yasushi Shibuta, Shigeo Maruyama
  • Journal Title: Chemical Physics Letter 437 Pages: 218-223
• [Journal Article] A Molecular dynamics study of the carbon-catalyst interaction energy for multi-scale modelling of single wall carbon nanotube growt (2006)
  • Author(s): Y. Shibuta, J.A. Elliott
  • Journal Title: Chemical Physics Letters 427 Pages: 365-370
  • 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
  • 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
• [Journal Article] A Molecular dynamics study of the carbon-catalyst interaction energy for multi-scale modelling of single wall carbon nanotube growth (2006)
  • Author(s): Yasushi Shibuta, James A.Elliott
  • Journal Title: Chemical Physics Letter 427 Pages: 365-370
• [Presentation] Molecular dynamics study of the phase transition in the bcc metal nanoparticles (2009)
  • Author(s): Y. Shibuta, T. Suzuki
  • Organizer: APS March Meeting 2009
  • Place of Presentation: Pittsburgh, USA
• [Presentation] A molecular dynamics study of the graphitization ability of transiti on metals for catalysis of carbon nanotube growth via chemical vap or deposition (2008)
  • Author(s): Y. Shibuta, J. A. Elliott
  • Organizer: 2008 MRS Fall Meeting
  • Place of Presentation: Boston, USA
  • Year and Date: 2008-12-01
• [Presentation] Multiscale modeling of early stage growth of CNTs produced by a catalytic CVD process (2008)
  • Author(s): J.A. Elliott, Y. Shibuta
  • Organizer: APS March Meeting 2008
  • Place of Presentation: New Orleans, USA
  • Year and Date: 2008-03-11
• [Presentation] Multiscale modeling of early stage growth of CNTs produced by a catalytic CVD process (2008)
  • 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
• [Presentation] A molecular dynamics study of the melting and nucleation of iron nanoparticles (2008)
  • Author(s): Y. Shibuta, T. Suzuki
  • Organizer: APS March Meeting 2008
  • Place of Presentation: New Orleans, USA
  • Year and Date: 2008-03-10
• [Presentation] A molecular dynamics study of the melting and nucleation of iron nano particles (2008)
  • Author(s): Yasushi Shibuta, Toshio Suzuki
  • Organizer: APS March Meeting 2008
  • Place of Presentation: New Orleans, Louisiana, USA
  • Year and Date: 2008-03-10
• [Presentation] A molecular dynamics study of the graphitization ability of transition metals for catalysis of carbon nanotube growth via chemical vapor deposition (2008)
  • Author(s): Y. Shibuta, J.A. Elliott
  • Organizer: 2008 MRS Fall Meeting
  • Place of Presentation: Boston, USA
• [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
• [Presentation] Multiscale modeling for the early stage growth of CNTs produced by a catalytic CVD process (2007)
  • Author(s): J.A. Elliott, Y. Shibuta
  • Organizer: NT07
  • Place of Presentation: Ouro Perto, Brazil
  • Year and Date: 2007-06-24
• [Presentation] Multiscale modeling for the early stage growth of CNTs produced by a catalytic CVD process (2007)
  • Author(s): James A. Elliott, Yasushi Shibuta
  • Organizer: NT07
  • Place of Presentation: Our Preto, Brazil
  • Year and Date: 2007-06-24
• [Presentation] Molecular Dynamics Simulation of a Nucleation Process of an SWNT in Alcohol Catalytic CVD Technique (2006)
  • Author(s): S. Hirama, Y. Shibuta, S. Maruyama
  • Organizer: NT06
  • Place of Presentation: Nagano, Japan
  • Year and Date: 2006-03-19