Fundamental Study for Theoretical Design of Rare-Earth Containing Materials by Ultra-Accelerated Quantum Chemical Molecular Dynamics Method
| Project/Area Number |
24360300
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Partial Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Material processing/treatments
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| Research Institution | Tohoku University |
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Principal Investigator |
HATAKEYAMA Nozomu 東北大学, 未来科学技術共同研究センター, 准教授 (50312666)
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| Co-Investigator(Kenkyū-buntansha) |
MIYAMOTO Akira 東北大学, 未来科学技術共同研究センター, 教授 (50093076)
TAKABA Hiromitsu 東北大学, 大学院工学研究科, 准教授 (80302769)
MIURA Ryuji 東北大学, 未来科学技術共同研究センター, 助教 (00570897)
SUZUKI Ai 東北大学, 未来科学技術共同研究センター, 助教 (40463781)
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| Project Period (FY) |
2012-04-01 – 2015-03-31
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| Project Status |
Completed (Fiscal Year 2014)
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| Budget Amount *help |
¥17,290,000 (Direct Cost: ¥13,300,000、Indirect Cost: ¥3,990,000)
Fiscal Year 2014: ¥3,380,000 (Direct Cost: ¥2,600,000、Indirect Cost: ¥780,000)
Fiscal Year 2013: ¥5,720,000 (Direct Cost: ¥4,400,000、Indirect Cost: ¥1,320,000)
Fiscal Year 2012: ¥8,190,000 (Direct Cost: ¥6,300,000、Indirect Cost: ¥1,890,000)
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| Keywords | シミュレーション工学 / 構造・機能材料 / 原子・分子物理学 |
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| Outline of Final Research Achievements |
In order to develop novel manufacturing technologies which promote more effective use of rare-earth elements essential to various core industries of our country, it is necessary to understand the fundamental roles of rare-earth elements theoretically at the electronic and atomic level. In the present study, the world's first ultra-accelerated large-scale quantum dynamics simulation method oriented to a theoretical design of rare-earth containing materials has been successfully constructed by improving the convergence of the electronic state calculation of rare-earth elements about the originally-developed ultra-accelerated quantum chemical molecular dynamics simulator.
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Report
(4 results)
Research Products
(61 results)
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[Presentation] Multi-scale Multi-physics Computational Chemistry Simulation of Overbased Detergent Interaction with Brass Synchronizer Surface2014
Author(s)
Akira Miyamoto, Kayako Araki, Hiromi Kubota, Yukiko Obara, Masayuki Miyano, Emi Sato, Kotaro Okushi, Nozomu Hatakeyma, Nina De Britto, Tomoya Higuchi, Keita Ishizaki, Shuichi Kawatari, Monica Ford, Chris Friend, Michael E. Huston, Christopher F. McFadden, James Schwind, Elisa Seddon, and Gary M. Walker
Organizer
自動車技術会2014年秋季大会
Place of Presentation
仙台国際センター（宮城県仙台市）
Year and Date
2014-10-22 – 2014-10-24
Related Report
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[Presentation] Multiscale, Multiphysics Simulators Based on Ultra-Accerelated Quantum Chemical Molecular Dynamics for Automotive Battery Technologies2014
Author(s)
Akira Miyamoto, Ryuji Miura, Ai Suzuki, Nozomu Hatakeyama, Yuka Oono, Kenji Kobayashi, Sumio Kozawa, Michio Hori, Mark C. Williams
Organizer
FISITA 2014 World Automotive Congress
Place of Presentation
Maastricht, The Netherlands
Year and Date
2014-06-02 – 2014-06-06
Related Report
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[Presentation] Ultra-Accelerated Quantum Chemical Molecular Dynamics Simulation of Overbased Detergent Interaction with Brass Synchronizer Surface2014
Author(s)
Akira Miyamoto, Yukiko Obara, Masayuki Miyano, Nozomu Hatakeyma, Nina De Britto, Tomoya Higuchi, Keita Ishizaki, Shuichi Kawatari, Monica A. Ford, Christopher Friend, Michael E. Huston, Chris McFadden, James J. Schwind, Elisa Seddon, and Gary M. Walker
Organizer
STLE 69th Annual Meeting & Exhibition
Place of Presentation
Lake Buena Vista, USA
Year and Date
2014-05-18 – 2014-05-22
Related Report
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[Presentation] Multiscale, Multiphysics Computational Modeling of Automotive Catalysts Based on Ultra-Accelerated Quantum Chemical Molecular Dynamics Method2014
Author(s)
Akira Miyamoto, Ryuji Miura, Ai Suzuki, Nozomu Hatakeyama, Osamu Okada, Sumio Kozawa, Mark C. Williams, Kazuhiko Abe, Iwao Tsuizaki, Takeshi Chiyokubo, Kazuhiko Mori, Hayato Komatsu, Nao Wajima, Hiromichi Furukawa, Tetsuya Namba, Junko Uchisawa, Akira Obuchi, Osamu Shinozaki, Eiichi Takahashi, Hirohide Furutani
Organizer
SAE 2014 World Congress & Exhibition
Place of Presentation
Detroit, USA
Year and Date
2014-04-08 – 2014-04-10
Related Report
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[Presentation] Lubrication of Iron Oxide by Adsorbed C18 Fatty Acids in Vacuum: A Quantum Chemistry MD Simulation2013
Author(s)
Sophie Loehle, Clotilde Minfray, Christine Matta, Thierry Le Mogne, Jean Michel Martin, Raphaele Iovine, Yukiko Obara, Kenji Inaba, Ryuji Miura, Nozomu Hatakeyama, Akira Miyamoto
Organizer
The 5th World Tribology Congress (WTC 2013)
Place of Presentation
Trino, Italy
Related Report
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[Presentation] Multiscale Multiphysics Computational Chemistry Simulation Applied to Ski Wax Tribology2013
Author(s)
Akira Miyamoto, Kayako Araki, Hiromi Kubota, Mai Miura, Kotaro Okushi, Ryuji Miura, Ai Suzuki, Nozomu Hatakeyama, Akihiro Isomura, Yusuke Yaegashi, Junichi Sato, Keiichiro Fujita
Organizer
International Congress on Science and Skiing (ICSS 2013)
Place of Presentation
St. Christoph, Austria
Related Report
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[Presentation] Experiment-Integrated Computational Chemistry Simulation of Ski Wax Penetrated into Running Surface2013
Author(s)
Nozomu Hatakeyama, Kayako Araki, Hiromi Kubota, Mai Miura, Kotaro Okushi, Ryuji Miura, Ai Suzuki, Akihiro Isomura, Akira Miyamoto, Yusuke Yaegashi, Junichi Sato, Keiichiro Fujita
Organizer
International Congress on Science and Skiing (ICSS 2013)
Place of Presentation
St. Christoph, Austria
Related Report
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