Development of ELG-RP-TS method for efficient transition state controle in polymerization reactions
| Project/Area Number |
16KT0059
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Multi-year Fund |
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| Section | 特設分野 |
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| Research Field |
Transition State Control
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| Research Institution | Kyushu University |
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Principal Investigator |
Aoki Yuriko 九州大学, 総合理工学研究院, 教授 (10211690)
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| Project Period (FY) |
2016-07-19 – 2020-03-31
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| Project Status |
Completed (Fiscal Year 2019)
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| Budget Amount *help |
¥18,590,000 (Direct Cost: ¥14,300,000、Indirect Cost: ¥4,290,000)
Fiscal Year 2018: ¥5,850,000 (Direct Cost: ¥4,500,000、Indirect Cost: ¥1,350,000)
Fiscal Year 2017: ¥5,850,000 (Direct Cost: ¥4,500,000、Indirect Cost: ¥1,350,000)
Fiscal Year 2016: ¥6,890,000 (Direct Cost: ¥5,300,000、Indirect Cost: ¥1,590,000)
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| Keywords | 量子化学計算 / メタロセン触媒 / Ziegler Natta触媒 / 高分子反応 / 効率的遷移状態探索 / Elongation法 / Through Space/Bond解析 / 電子状態 / 遷移状態 / 量子化学 / ELG-RP-TS法 |
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| Outline of Final Research Achievements |
The purpose of this project is to contribute on a field where reaction control and catalytic design are difficult. It was implemented by means of introducing a new transition state search method while taking advantage of the unique quantum chemical calculation theory -Elongation (ELG) method- for large-scale molecular systems. We introduced two types of approach: one is to construct an ELG-Hessian method that efficiently calculates the Hessian matrix around the active region which is chemically important and the other is to establish an efficient Replica-Path (ELG-RP) method that does not require heavy Hessian calculations. The method was applied to homogeneous and heterogeneous catalytic reactions. In addition, to analysis of each orbital interaction at transition state we developed a Through Space/Bond method for transition structure analysis.
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| Academic Significance and Societal Importance of the Research Achievements |
Elongation法による安定構造最適化において、既存ab initioプログラムの構造最適化法を駆使しても到達できない別の安定構造を高効率で見出しうることが分かってきた。これを遷移状態計算に応用することにより、これまで不可能であった複雑系の遷移状態探索を効率よく成し遂げうることに繋がる。工業的に反応過程が不明である触媒反応解析に適用すると、ミクロな電子状態レベルでの原理的な反応解明が可能となり、現実の触媒設計の的を絞れる基礎データを提供できる。計算手法を整備すれば、高分子合成のための触媒開発のみならず環境触媒の設計においても、合成前に役立つ反応設計ツールとして社会に役立つと期待できる。
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Report
(5 results)
Research Products
(74 results)
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[Journal Article] Rational Method of Monitoring Molecular Transformations on Metal-Oxide Nanowire Surfaces2019
Author(s)
C. Wang, T. Hosomi, K. Nagashima, T. Takahashi, G. Zhang, M. Kanai, H. Zeng, W. Mizukami, N. Shioya, T. Shimoaka, Y. Aoki, J. Terao, T. Hasegawa and T. Yanagida
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Journal Title
Nano Lett.
Volume: 19
Issue: 4
Pages: 2443-2449
DOI
Related Report
Peer Reviewed / Int'l Joint Research
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