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(In Japanese)量子分子動力学法に基づく化学反応対応型連成現象シミュレータの開発

Research report code R070000009
File No. R070000009
Posted date Apr 11, 2008
Researchers
  • (In Japanese)久保 百司
Affiliation
  • (In Japanese)東北大学大学院工学研究科応用化学専攻
Research organization
  • (In Japanese)東北大学大学院工学研究科応用化学専攻
Report name (In Japanese)量子分子動力学法に基づく化学反応対応型連成現象シミュレータの開発
Technology summary (In Japanese)半導体・エレクトロニクス分野の製造プロセス設計、材料設計において、化学反応、摩擦、衝撃、応力、流体、伝熱、電場などが複雑に絡み合った連成現象の理解が重要課題となっている。従来、連成現象の理論的検討には有限要素法などが活用されてきた。しかし、「化学反応」の解明には量子論的アプローチが必須であり、従来法の発展だけでは「化学反応を伴う連成現象の解明」というブレイクスルーを成し遂げることはできない。そこで、本研究では研究者が開発してきたSCF-Tight-Binding量子分子動力学法と非平衡分子動力学法を統合化することで、量子論的に「化学反応ダイナミクス」を扱いながら、「摩擦、衝撃、応力、流体、伝熱、電場」の連成現象を解明可能な化学反応対応型連成現象シミュレータを世界に先駆けて開発する。これにより、化学機械研磨プロセス、エッチングプロセス、化学気相堆積プロセスなど化学反応を伴う連成現象の量子論的解明を可能とし、従来は不可能であった新しい製造プロセス設計、材料設計を実現させる。
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Research field
  • Manufacturing technology of solid‐state devices
  • Electronic structure of molecules
  • Reaction kinetics and catalyst in general
Published papers related (In Japanese)(1) A. Suzuki, P. Selvam, T. Kusagaya, S. Takami, M. Kubo, A. Imamura, and A. Miyamoto, Chemical Reaction Dynamics of PeCB and TCDD Decomposition: A Tight-Binding Quantum Chemical Molecular Dynamics Study with First-Principles Parameterization, Int. J. Quant. Chem., 102 (2005) 318-327.
(2) A. Rajendran, Y. Takahashi, M. Koyama, M. Kubo, and A. Miyamoto, Tight-Binding Quantum Chemical Molecular Dynamics Simulation of Mechano-Chemical Reactions during Chemical Mechanical Polishing Process of SiO2 Surface by CeO2 Particle, Appl. Surf. Sci., 244 (2005) 34-38.
(3) H. Tsuboi, A. Sagawa, H. Iga, K. Sasata, T. Masuda, M. Koyama, M. Kubo, E, Broclawik, H. Yabuhara, and A. Miyamoto, Tight-Binding Quantum Chemical Molecular Dynamics Study on Depth Profile Prediction in Low Energy Boron Implantation Process, Jpn. J. Appl. Phys., 44 (2005) 2288-2293.
(4) E. Broclawik, A.R. Shaikh, Q. Pei, K. Chiba, Y. Sasaki, H. Tsuboi, M. Koyama, M. Kubo, K. Akutsu, M. Hirota, M. Kitada, H. Hirata, and A. Miyamoto, Model First Principles Molecular Dynamics Study on the Fate of Vibrationally Excited States in Liquid Water, Mol. Phys., 104 (2006) 2093-2100.
(5) H. Tsuboi, H. Setogawa, M. Koyama, A. Endou, M. Kubo, C.A. Del Carpio, E. Broclawik, and A. Miyamoto, Development of Electrical Conductivity Estimation Method Based on Tight-Binding Quantum Chemical Molecular Dynamics Simulation, Jpn. J. Appl. Phys., 45 (2006) 3137-3143.
(6) T. Masuda, H. Tsuboi, M. Koyama, A. Endou, M. Kubo, E. Broclawik, and A. Miyamoto, Development of Hybrid Tight-Binding Quantum Chemical Molecular Dynamics Method and Its Application to Boron Implantation into Preamorphized Silicon Substrate, Jpn. J. Appl. Phys., 45 (2006) 2970-2974.
(7) M. Koyama, J. Hayakawa, T. Onodera, K. Ito, H. Tsuboi, A. Endou, M. Kubo, C.A. Del Carpio, and A. Miyamoto, Tribochemical Reaction Dynamics of Phosphoric Ester Lubricant Additive by Using a Hybrid Tight-Binding Quantum Chemical Molecular Dynamics Method, J. Phys. Chem. B, 110 (2006) 17507-17511.
(8) M. Kubo, Combinatorial Large-Scale Simulation for Catalysts and Materials Design, 2003 Materials Research Society Fall Meeting, Boston, USA, December 1-5, 2003(招待講演).
(9) M. Kubo, Computational Combinatorial Chemistry, Second Gordon Conference on Combinatorial & High Throughput Materials Science, Santa Barbara, USA, January 25-30, 2004(招待講演).
(10) M. Kubo, Development of Accelerated Quantum Chemical Molecular Dynamics Method and Its Application to Industrial Problems, 3rd International Conference on "Computational Modeling and Simulation of Materials", Sicily, Italy, May 29-June 4, 2004(招待講演).
(11) M. Kubo, Theoretical High-Throughput Screening for Materials and Catalysts Design: Quantum Chemical Molecular Dynamics and First-Principles Approach, The 19th CODATA International Conference; Satellite Symposium for Materials Informatics and Its Evolution, Berlin, Germany, November 7, 2004(招待講演).
(12) M. Kubo, Integrated Computational Chemistry Approach to Tribology and Tribochemistry, Frontiers in Boundary Lubrication, Lyon, France, April 9-14, 2006(招待講演).
(13) M. Kubo, Multi-Physics SCF-Tight-Binding Quantum Chemical Molecular Dynamics Simulations for Catalyst and Process Design, 11th International Conference on Theoretical Aspects of Catalysis, Berlin, Germany, June 11-14, 2006(招待講演).
(14) M. Kubo, Quantum Chemical Molecular Dynamics and Kinetic Monte Carlo Approach to the Design of MgO Protecting Layer in Plasma Display Panel, The 6th International Meeting on Information Display and the 5th International Display Manufacturing Conference (IMID/IDMC 2006), Daegu, Korea, August 22-25, 2006(招待講演).
Information research report
  • (In Japanese)久保 百司. 量子分子動力学法に基づく化学反応対応型連成現象シミュレータの開発. シミュレーション技術の革新と実用化基盤の構築 第2回 シンポジウム 講演要旨集, 2007. p.19 - 26.

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