2019 Fiscal Year Final Research Report
Quantization of molecular dynamics
| Project/Area Number |
16K05511
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Biological physics/Chemical physics/Soft matter physics
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| Research Institution | The University of Tokyo |
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Principal Investigator |
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| Project Period (FY) |
2016-04-01 – 2020-03-31
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| Keywords | 化学反応動力学 / 量子波束動力学 / 分子動力学 / 半古典力学 |
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| Outline of Final Research Achievements |
The original goal of this research project, that is, incorporating quantum effects of nuclear degrees of freedom into molecular dynamics (MD) simulations, was not accomplished as expected, because of some of the technical barriers in numerical implementations.
On the other hand, although not directly related to this project, I have succeeded in establishing a computational method for tracking the molecular self-assemblies. By considering all the chemical species expected on the course of complicated molecular self-assembly reactions, and constructing reaction networks on which a stochastic method is applied, for some systems I could obtain reaction details unavailable from experiments due to their complex property and shortness in time-scale. Because the coordination self-assembly is one of the important research themes which are actively studied with MD simulations, insights gained in this work should in the future have fruitful effects on the original research theme.
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| Free Research Field |
理論分子科学
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| Academic Significance and Societal Importance of the Research Achievements |
本研究では，反応速度と反応ネットワークに立脚し，分子自己集合を数理モデルと数値計算を用いて確率的な手法で追跡することで，実験的には追跡不可能な詳細な反応過程に関する知見を導き，実験結果に対する解釈を与えることに成功した．将来的には，反応経路の合理的な設計，速度論的な反応の支配による生成物のコントロールを実現することが可能になる．未知の自己集合の反応過程の予測や制御に対する指針を得ることは，自己集合過程に本質的に存在する指導原理を明らかにすることへの道を切り開くと考えている．
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