2022 Fiscal Year Final Research Report
Elucidation of molecular self-assembly processes based on reaction networks
| Project/Area Number |
20K05417
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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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| Review Section |
Basic Section 32010:Fundamental physical chemistry-related
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| Research Institution | The University of Tokyo |
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Principal Investigator |
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| Project Period (FY) |
2020-04-01 – 2023-03-31
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| Keywords | 分子自己集合 / 化学反応ネットワーク / 反応速度論 / 化学マスター方程式 |
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| Outline of Final Research Achievements |
In this research project, based on our developed numerical analysis method, NASAP (numerical analysis of self-assembly process), we performed numerical analyses for some coordination self-assembly systems including M6L3 prism complexes and an M6L4 square-based pyramid complex (M and L stand for the metal ion and the organic multitopic ligand, respectively) and elucidated the detailed reaction processes with main reaction pathways, rate-determining steps, and kinetic traps. It is also revealed from the numerical simulations on the model reaction networks and a more complex self-assembly network that quasi-irreversibility occurs in chemical reaction networks consisting only of reversible elementary reactions as in molecular self-assembly reactions, and that quasi-irreversibility is the key concept for understanding the selection of reaction pathways leading to objective products and kinetic traps.
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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 |
構成要素が自発的に特定の構造を構築する分子自己集合の途上で、系がどの経路を優先的に選んで化学反応が進行するのか、実験だけでは明らかにできない詳細を得るために、数値シミュレーションを用いた解析が有用であることを証明した。また、可逆な反応ネットワーク上の自己集合反応ではどのようにして、或いはなぜ目的生成物や速度論トラップに至るのかという、これまで知見や議論が少なく曖昧に捉えられていた問題に対して、可逆性からの準不可逆性の発現の過程を明らかにし、準不可逆性が反応経路選択における重要な概念であることを明らかにしたことは、広く自己集合を支配する根本原理を突き止めるための一歩であると考えられる。
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