2022 Fiscal Year Final Research Report
Foundation of Oil Behavior analyzed by Multiscale Fluid Simulations
| Project/Area Number |
20H02058
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Review Section |
Basic Section 18040:Machine elements and tribology-related
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| Research Institution | University of Hyogo |
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Principal Investigator |
Washizu Hitoshi 兵庫県立大学, 情報科学研究科, 教授 (00394883)
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| Co-Investigator(Kenkyū-buntansha) |
三好 洋美 東京都立大学, システムデザイン研究科, 准教授 (50455367)
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| Project Period (FY) |
2020-04-01 – 2023-03-31
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| Keywords | 分子シミュレーション / 流体力学 / ブラウン動力学 / 格子ボルツマン法 / 官能基 / 高分子 / オイル |
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| Outline of Final Research Achievements |
Development and efficiency improvement of Brownian-fluid coupled (BDLBM) simulator: A new BDLBM simulator was developed. In addition, we implemented parallelization for speeding up. Modeling of functional groups in the BDLBM simulator: Using more detailed molecular simulation analyses, such as molecular dynamics or dissipative particle dynamics, various analyzes of interfaces and flow of soft materials. Then, we extended the functional groups to coarse-grained spherical particles with dipole moment, and analyzed the application to polymer additives (VII) and proteins in blood (VWF). Development of materials informatics method: We showed that persistent homology is effective as an evaluation function for materials informatics.
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| Free Research Field |
トライボロジー
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| Academic Significance and Societal Importance of the Research Achievements |
(3) 材料探索手法の開発:マテリアルズ・インフォマティクスについて，昨年まで実施してきたパーシステントホモロジー解析に加えて，機械学習を用いた基油 の解析を実施した.はじめに，実験データをもとにトラクション係数を予測する手法を構築し，さらに分子動力学とのカップリングを検討した.このように，材 料探索に用いることが可能であるこを示した.
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