Resolving the discrepancy between molecular simulations and real system of composite materials using data assimilation

• Project/Area Number: 19K04077
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Review Section: Basic Section 18010:Mechanics of materials and materials-related
• Research Institution: Tokyo University of Science
• Principal Investigator: Matsuzaki Ryosuke 東京理科大学, 理工学部機械工学科, 教授 (20452013)
• Project Period (FY): 2019-04-01 – 2023-03-31
• Project Status: Completed (Fiscal Year 2022)
• Budget Amount: ¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000); Fiscal Year 2022: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000); Fiscal Year 2021: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000); Fiscal Year 2020: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000); Fiscal Year 2019: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
• Keywords: 複合材料 / 分子シミュレーション / データ同化 / 硬化 / 結晶

Outline of Research at the Start

本研究では複合材料の分子シミュレーションと現実系の乖離の解明とその低減する目的を達成するために，高分子系複合材料の分子シミュレーションと現実系の乖離要因とその影響を定量的に明らかにする．さらに，分子シミュレーションにおける乖離の主要因となるパラメータと実験値を，データ同化を活用し融合することで，実験との乖離の少ないパラメータ同定法を構築する．

Outline of Final Research Achievements

We conducted research focusing on the molding process of composite materials and verified it from both experimental and MD perspectives, aiming to reduce the discrepancies. In the case of thermosetting resin composites, MD revealed that placing a different material next to the resin lowers the resin's curing reaction rate. In the solidification process of thermoplastic resins, it was experimentally confirmed that crystals develop vertically to carbon fibers in crystalline resins, and the thickness varies with cooling rate. Furthermore, it was shown that the reaction parameters in MD of thermosetting resins influence the curing reaction, and data assimilation has the potential to generate data closer to experimental values, although remaining discrepancies were identified.

Academic Significance and Societal Importance of the Research Achievements

学術的には，熱硬化性樹脂複合材料における異材配置と硬化反応率の関係や，熱可塑性樹脂の固化過程における結晶成長の特性など，材料科学とプロセス工学の知見を拡充した．また，熱硬化性樹脂のMDにおけるデータ同化によるモデル精度向上の可能性を示した．社会的には，これらの研究成果は複合材料の製造や応用分野において，材料設計や工程最適化に役立つ情報を提供すると考える．これにより，より効率的な製品開発や高性能材料の実現，持続可能な産業の促進に貢献することが期待される．

Research Products

• [Journal Article] Effect of temperature conditions of a heated plate on the crystallization of CFRTP (2023)
  • Author(s): TASAKA Yasuhiro、MATSUZAKI Ryosuke
  • Journal Title: Mechanical Engineering Journal Volume: 10 Issue: 4 Pages: 23-00049-23-00049
  • DOI: 10.1299/mej.23-00049
  • ISSN: 2187-9745
  • Peer Reviewed / Open Access
• [Presentation] Effect of molding conditions on crystallization during CFRTP 3D printing (2022)
  • Author(s): Yasuhiro Tasaka, Ryosuke Matsuzaki
  • Organizer: ICM&P 2022 International Conference on Materials & Processing 2022
  • Int'l Joint Research
• [Presentation] 複合材3Dプリント時の成形条件が結晶化に与える影響 (2021)
  • Author(s): 田坂康弘
  • Organizer: 日本複合材料学会 分子シミュレーション研究会
• [Presentation] Analysis of resin adhesion state by molecular dynamics simulation (2019)
  • Author(s): Masanori Yasuoka, Ryosuke Matsuzaki, Yuki Sakurai
  • Organizer: Joint Symposium 32nd ISTS & 9th NSAT
  • Int'l Joint Research