2021 Fiscal Year Final Research Report
Hierarchical simulation of higher-order structure of polymer
| Project Area | Discrete Geometric Analysis for Materials Design |
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| Project/Area Number |
17H06464
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| Research Category |
Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
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| Allocation Type | Single-year Grants |
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| Review Section |
Science and Engineering
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| Research Institution | National Institute of Advanced Industrial Science and Technology |
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Principal Investigator |
Aoyagi Takeshi 国立研究開発法人産業技術総合研究所, 材料・化学領域, 総括研究主幹 (50786241)
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| Project Period (FY) |
2017-06-30 – 2022-03-31
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| Keywords | ブロックコポリマー / ミクロ相分離 / ニューラルネットワーク / 粗視化分子動力学 / 自己無撞着場理論 / 熱可塑性エラストマー / 軟質樹脂 |
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| Outline of Final Research Achievements |
In order to improve the properties of soft resin materials widely used in daily life, such as elastic fibers and synthetic leather, we developed methodologies to acceralate material design using computer simulation and AI. These materials are composed of polymers in which different components are connected (block copolymers) and exhibit multi phase complex structures (microphase-separated structure) because the different components do not mix. We have established a methodology to efficiently predict the elastic properties from the structue of block copolymers and microphase-separation, and have shown the way to design materials that exhibit the desired elastic properties for various applications.
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| Free Research Field |
高分子物性
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| Academic Significance and Societal Importance of the Research Achievements |
本研究において、工業的にも、日々の生活にも広く用いられているゴム、樹脂等の高分子材料の性能を、試行錯誤を繰り返すことなく計算機シミュレーションとAIで設計し、最小限の実験で開発を行うことが出来る道筋を提案した。特に分子から実在の材料まで幅広いスケールを対象として計算機シミュレーションとAIを適用することは、学術的にも先端技術であり、このような方法論が広く普及すれば省資源、カーボンニュートラル実現などに寄与するという意味で社会的意義も大きい
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