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Development of an Analysis System of Gas-Surface Interaction using the Molecular Dynamics Method

Research Project

Project/Area Number 04555042
Research Category

Grant-in-Aid for Developmental Scientific Research (B)

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

Principal Investigator

MATSUMOTO Yoichiro  The University of Tokyo, Faculty of Engineering, Professor, 工学部, 教授 (60111473)

Co-Investigator(Kenkyū-buntansha) MATSUI Jun  Yokohama National University, Faculty of Engineering, Lecturer, 工学部, 講師 (40251756)
SHOBATAKE Kosuke  Okazaki National Research Institutes-Institute of Molecular Science, Assoriate P, 助教授 (60132726)
ICHIKAWA Yasumasa  The University of Tokyo, Faculty of Engineering, Assistant, 工学部, 助手 (40134473)
KAWADA Tatsuo  The University of Tokyo, Faculty of Engineering, Assistant, 工学部, 助手 (00010851)
KOTAKE Susumu  The University of Tokyo, Faculty of Engineering, Professor, 工学部, 教授 (30013642)
池川 正人  日本製作所, 機械研究所, 研究員
Project Period (FY) 1992 – 1993
Project Status Completed (Fiscal Year 1993)
Budget Amount *help
¥14,700,000 (Direct Cost: ¥14,700,000)
Fiscal Year 1993: ¥3,500,000 (Direct Cost: ¥3,500,000)
Fiscal Year 1992: ¥11,200,000 (Direct Cost: ¥11,200,000)
KeywordsMolecular Dynamics Method / Surface / Gas-Surface Interaction / Adsorbate Molecule / Polyatomic Molecule / Molecular Beam Scattering / 希薄気体 / 固体-気体境界 / 分子動力学 / 吸着確率 / 散乱角度分布
Research Abstract

Recently, advances in engineering techniques gave more demands to analyze rarefied gas flows. The analysis of a gas molecule interacting with a surface of a film when manufacturing a semi-conductor, for example, is important. Our aim is to develop an analysis system of a more complicated system of gas-surface interaction such as a polyatomic molcule-surface interaction using the molecular dynamics method. With this system, data of adsorption rates or scattering distributions of a gas molecule are acquirable.
Matsumoto, Matsui and others have expanded the system when polyatomic molecules interact or when adsorbate molecules exists, and has done calculations using a supercomputer and an exclusive software. When an adsorbate molecule exists, the simulation was done by adsorbing gas molecules to the surface and then colliding a gas molecule. At this situation, the adsorbate molecule influences the gas molecule. We have selected an oxygen molecule (diatomic molecule) to analyze the interaction of a polyatomic gas molecule and a surface. The rotational degree of freedom gave influence on the process of energy exchange between the gas atom and the surface.
Shobatake and others have done experiments of gas-surface interaction using a graphite surface. The date will help estimate the from of the potential between the gas atom and the surface atom, which is essential when performing molecular dynamics simulations. Also, experimental data for comparing scattering distributions between monatomic molecules and diatomic molecules were obtained.

Report

(3 results)
  • 1993 Annual Research Report   Final Research Report Summary
  • 1992 Annual Research Report
  • Research Products

    (10 results)

All Other

All Publications (10 results)

  • [Publications] 松本洋一郎: "熱・流体系における応用II(MO法を用いたメゾスケールモデルの構築)" 日本機械学会講習会教材 原子/分子モデルを用いる数値シミュレーション-入門-. 930-58. 75-82 (1993)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1993 Final Research Report Summary
  • [Publications] MATSUI,J.: "Numerical Analysis of Atomic Molecule Interaction on Surface" THERMAL SCIENCE AND ENGINEERING. 2. 28-34 (1994)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1993 Final Research Report Summary
  • [Publications] Matsumoto, Y: "Construction of a Mezo-scale Model using Molecular Dynamics Method" JSME Paper. 930-58. 75-82 (1993)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1993 Final Research Report Summary
  • [Publications] Matsui, J.et al.: "Numerical analysis of an Atomic Molecule Interaction on Surface" Thermal Science and Engineering. 2. 28-34 (1994)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1993 Final Research Report Summary
  • [Publications] 松本 洋一郎: "熱・流体系における応用II(MD法を用いたメゾスケールモデルの構築)" 日本機械学会講習会教材原子1分子モデルを用いる数値シミュレーション-入門-. 930-58. 75-82 (1993)

    • Related Report
      1993 Annual Research Report
  • [Publications] MATSUI,J.: "Numerical Analysis of an Atomic Molecule Interaction on Surface" THERMAL SCIENCE AND ENGINEERING. 2. 28-34 (1994)

    • Related Report
      1993 Annual Research Report
  • [Publications] 松本 洋一郎,他2名: "分子動力学法による気体-表面散乱の解析(第1報,Lennard-Jones分子系によるシミュレーション)" 日本機械学会論文集. 58-551B. 2064-2051 (1992)

    • Related Report
      1992 Annual Research Report
  • [Publications] 松井 純,他2名: "分子動力学法による気体-表面散乱の解析(第2報、Xe-Pt(iii)系における動的挙動)" 日本機械学会論文集. 58-553B. 2744-2749 (1192)

    • Related Report
      1992 Annual Research Report
  • [Publications] 松井 純,他1名: "清浄表面における気体分子の散乱" 日本機械学会流体工学部門講演会講演論文集. 920-68. 33-35 (1992)

    • Related Report
      1992 Annual Research Report
  • [Publications] 302-304 (1992)

    • Related Report
      1992 Annual Research Report

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Published: 1992-04-01   Modified: 2016-04-21  

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