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Development of Simulation Software for Rapid and Reliable Simulations of Nanotribology

Research Project

Project/Area Number 13355007
Research Category

Grant-in-Aid for Scientific Research (A)

Allocation TypeSingle-year Grants
Section展開研究
Research Field 設計工学・機械要素・トライボロジー
Research InstitutionTohoku University

Principal Investigator

MIYAMOTO Akira  Tohoku University, New Industry Creation Hatchery Center, Professor, 未来科学技術共同研究センター, 教授 (50093076)

Co-Investigator(Kenkyū-buntansha) KATO Takahisa  National Institute of Advanced Industrial Science and Technology, Institute of Mechanical Systems Engineering, Principal Research Scientist, 機会システム研究部門, 総括研究員 (60152716)
OHMAE Nobuo  Kobe University, School of Engineering, Professor, 工学部, 教授 (60029345)
KATO Koji  Tohoku University, Graduate School of Engineering, Professor, 大学院・工学研究科, 教授 (50005443)
MORI Shigeyuki  Iwate University, School of Engineering, Professor, 工学部, 教授 (60091758)
KUBO Momoji  Tohoku University, School of Engineering, Associate Professor, 大学院・工学研究科, 助教授 (90241538)
Project Period (FY) 2001 – 2003
Project Status Completed (Fiscal Year 2003)
Budget Amount *help
¥44,980,000 (Direct Cost: ¥34,600,000、Indirect Cost: ¥10,380,000)
Fiscal Year 2003: ¥9,620,000 (Direct Cost: ¥7,400,000、Indirect Cost: ¥2,220,000)
Fiscal Year 2002: ¥15,470,000 (Direct Cost: ¥11,900,000、Indirect Cost: ¥3,570,000)
Fiscal Year 2001: ¥19,890,000 (Direct Cost: ¥15,300,000、Indirect Cost: ¥4,590,000)
KeywordsNanotribology / Rapid and reliable calculation / Simulation software / TRIBOSIM / Lubricant / Potential / Traction coefficient / Grand canonical Monte Carlo method / 高速 / 高信頼性 / 潤滑済 / 量子分子動力学 / Tight-Binding近似 / 滑滑剤 / 拡散性 / ナノトロライボロジー
Research Abstract

The importance of tribology phenomena at micro or nano regions is increasing from the various aspects such as environmental conservation, energy saving, development of space machineries, and requirements for downsizing. Tribology phemena are generally caused by microscopic behaviors of lubricant molecules at the contacting interface under extreme pressures. In order to study such phenomena, research approaches at the atomistic or molecular level, which are beyond the scope of conventional mechanical engineering, are necessary. In order to create a methodology to clarify the tribology phenomena, it is essentially important to promote the nanotribology, which deals with the phenomena in the mechanical engineering from the microscopic perspectives of chemistry.
In this research project, molecular simulation platform TRIBOSIM, which was developed as results of previous research activities by principal investigator, was used as the technology seed for the clarification of nanotribology phenomena. We have developed a novel molecular simulation method that realizes the accurate analyses of nanotribology phenomena. We have also developed a quantum chemical molecular dynamics nanotribology simulator Tribo-Colors for the clarification of tribochemical reaction dynamics. Furthermore, we succeeded in obtaining siginificant research results, i.e. 1)development of novel method to determine initial conformation of lubricant molecules for accurate simulations, 2)development of coarse-grained molecular dynamics method for rapid simulations. 3)development of novel method for traction coefficient predictions, and 4)development of kinematic viscosity simulator for quantitative viscosity predictions.

Report

(4 results)
  • 2003 Annual Research Report   Final Research Report Summary
  • 2002 Annual Research Report
  • 2001 Annual Research Report
  • Research Products

    (27 results)

All 2003 2002 2001 Other

All Journal Article (5 results) Book (2 results) Patent(Industrial Property Rights) (2 results) Publications (18 results)

  • [Journal Article] Computational chemistry study on the dynamics of lubricant molecules under shear conditions2003

    • Author(s)
      D.Kamei et al.
    • Journal Title

      Tribology International 36

      Pages: 297-303

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2003 Final Research Report Summary
  • [Journal Article] Quantum chemical molecular dynamics studies on the chemical mechanical polishing process of Cu surface2003

    • Author(s)
      T.Yokosuka et al.
    • Journal Title

      Japanese Journal of Applied Physics 42

      Pages: 1897-1902

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2003 Final Research Report Summary
  • [Journal Article] Development and application of a novel quantum-chemical molecular-dynamics method for degradation dynamics of organic lubricants under high temperatures and pressures2003

    • Author(s)
      H.Zhou et al.
    • Journal Title

      Tribology Letters 15

      Pages: 155-162

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2003 Final Research Report Summary
  • [Journal Article] Quantum design of nano functional materials2003

    • Author(s)
      A.Miyamoto
    • Journal Title

      Science & Technology in Japan 22

      Pages: 34-34

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2003 Final Research Report Summary
  • [Journal Article] Development of new tight-binding molecular dynamics program to simulate chemical-mechanical polishing processes2002

    • Author(s)
      T.Yokosuka et al.
    • Journal Title

      Japanese Journal of Applied Physics 41

      Pages: 2410-2413

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2003 Final Research Report Summary
  • [Book] 21世紀の化学の潮流を探る17 コンビナトリアルサイエンスが拓く創造の世界 III.1 コンビナトリアル計算化学のための新手法の開発2002

    • Author(s)
      久保百司他
    • Total Pages
      6
    • Publisher
      日本化学会
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2003 Final Research Report Summary
  • [Book] Chemistry, in"Innovation Realized by Combinatorial Sciences, Exploring Streams of Chemistry in 21st Century, 17"(in Japanese)2002

    • Author(s)
      M.Kubo et al.
    • Total Pages
      6
    • Publisher
      The Chemical Society of Japan
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2003 Final Research Report Summary
  • [Patent(Industrial Property Rights)] 半導体製造装置2002

    • Inventor(s)
      大前 伸夫, 田川 雅人
    • Industrial Property Rights Holder
      財団法人新産業創造研究機構
    • Patent Publication Number
      2004-079704
    • Filing Date
      2002-08-14
    • Acquisition Date
      2004-03-11
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2003 Final Research Report Summary
  • [Patent(Industrial Property Rights)] 三次元形状計測装置、三次元形状計測方法、及び三次元形状走査ユニット2001

    • Inventor(s)
      小宮 廣志, 青戸 健一郎, 大前 伸夫, 田川 雅人
    • Industrial Property Rights Holder
      光洋精工株式会社, 大前 伸夫
    • Patent Publication Number
      2003-130780
    • Filing Date
      2001-10-23
    • Acquisition Date
      2003-05-08
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2003 Final Research Report Summary
  • [Publications] M.Kubo, et al.: "Development of Tight-Binding, Chemical-Reaction-Dynamics Simulator for Combinatorial Computational Chemistry"Applied Surface Science. 223. 188-195 (2004)

    • Related Report
      2003 Annual Research Report
  • [Publications] Y.Luo et al.: "Density Functional Study of the Insertion and Ring-Opening Mechanism of MCP over Cp_2LaH and Cp_2LuH Catalysts"Journal of the American Chemical Society. 125. 16210-16212 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] Y.Luo et al.: "Ring Opening of Methylenecyclopropane over Lanthanocene Catalyst : A Qantum-Chemical Molecular Dynamics Simulation Study"Organometallics. 22. 2181-2183 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] H.Kurokawa et al.: "Monte Carlo Simulation of Hydrogen Absorption in Palladium and Palladium-Silver Alloys"Catalysis Today. 82. 233-240 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] K.Nishitani, et al.: "Ab Initio Calculation of F Atom Desorption in Tungsten Chemical Vapor Deposition Process Using WF_6 and H_2"Japanese Journal of Applied Physics. 42. 5751-5752 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] Y.Yamamura, et al.: "Materials Design of Perovskite-Based Oxide Ion Conductor by Molecular Dynamics Method"Solid State Ionics. 160. 93-101 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] D.Kamei et al.: "Computational Chemistry Study on the Dynamics of Lubricant Molecules under Shear Conditions"Tribology International. (印刷中). (2003)

    • Related Report
      2002 Annual Research Report
  • [Publications] K.Konno et al.: "The Development of Compatational Chemistry Approach to Predict the Viscosity of Lubricants"Tribology International. (印刷中). (2003)

    • Related Report
      2002 Annual Research Report
  • [Publications] T.Yokosuka et al.: "Quantum Chemical Molecular Dynamics Studies on the Chemical Mechanical Polishing Process of Cu Surface"Japanese Journal of Applied Physics. (印刷中). (2003)

    • Related Report
      2002 Annual Research Report
  • [Publications] M.Elanany et al.: "Aquantum Molecular Dynamics Simulation Study of the Hydrolysis Step in Sol-Gel Process"The Journal of Physical Chemistry B. 107. 1518-1524 (2003)

    • Related Report
      2002 Annual Research Report
  • [Publications] Y.Luo et al.: "A Density Functional Theory Calculation on Lanthanide Monosulfides"Chemical Physics. 282. 197-206 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] M.Fushimi et al.: "Molecular Dynamics Study of Propylene Polymerization on Ziegler-Natta Catalyst"Japanese Journal of Polymer Science and Technology. 59. 224-229 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] T.Yokosuka et al.: "Development of New Tight-Binding Molecular Dynamics Program to simulate Chemical-Mechanical Polishing Processes"Japanese Journal of Applied Physics. 印刷中.

    • Related Report
      2001 Annual Research Report
  • [Publications] Y.Yokoi et al.: "Monte carlo Simulation of Pyridine Base Adsorption on Heulandite(010)"Applied Surface Science. 印刷中.

    • Related Report
      2001 Annual Research Report
  • [Publications] H.Tamura et al.: "Effect of S and O on the Growth of CDV Diamand(100) Surfaces"The Journal of Chemical Physics. 115. 5284-5291 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] M.Kudo et al.: "Atomistic crystal Growth Simulation of Metal Oxide Materials"Transactions of the Materials Research Society of Japan. 26. 989-992 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] X.Wan et al.: "A theoretical study of Interaction of Oxygen with Noble Metal Clusters"Scripta Materialia. 44. 1919-1923 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] H.Zhou et al.: "Quantum chemical Calculation of Sulfur Doping Reaction in Diamond CVD"Japanese Journal of Applied Physics. 40. 2830-2832 (2001)

    • Related Report
      2001 Annual Research Report

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Published: 2001-04-01   Modified: 2016-04-21  

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