Development of interatomic potential for polymer/solid interface and its application to the tribochemical reacted film

2022 Fiscal Year Final Research Report

• Project/Area Number: 20K04173
• 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: The University of Tokyo
• Principal Investigator: Izumi Satoshi 東京大学, 大学院工学系研究科(工学部), 教授 (30322069)
• Co-Investigator(Kenkyū-buntansha): 波田野 明日可 東京大学, 大学院工学系研究科(工学部), 講師 (20707202)
• Project Period (FY): 2020-04-01 – 2023-03-31
• Keywords: 分子動力学 / トライボロジー / 粘着剤

Outline of Final Research Achievements

We have developed the interatomic potential to reproduce both polymer and solid as well as its interface. We proposed a function form for reproducing the energy, force and charge of the DFT calculations. We also proposed a method for collecting the teacher data to realize the accurate and robust fitting. Based on the proposed method, we develop a charge-transfer interatomic potential for O-Fe-P-Zn system to reproduce the tribochemical reaction at the interface between zinc phosphate and iron oxide and investigated the effect of Fe/Zn mixed layer formed at the interface to the wear of iron oxide. We also developed an interatomic potential to reproduce the delamination between adhesive and silicon wafer and investigated the effect of molecular weight and the roughness of substrate to the delamination energy and stress.

Free Research Field

材料力学

Academic Significance and Societal Importance of the Research Achievements

本研究で開発した原子間ポテンシャル開発手法は、高分子と固体の両方及びその界面に使えるため、汎用性が極めて高い。今後様々な応用が期待される。また、本研究で開発した原子間ポテンシャル開発手法は、ポテンシャル開発ソフトウェアとして、東京大学を通して、様々な企業への技術移管を行っており（2023年現在で3社）、様々な成果を挙げているおり、社会的意義が大きい。