Molecular dynamics simulation of cross-linking processes and material properties for epoxy resins using first-principle calculation combined with global reaction route mapping algorithms

Yutaka Oya, Masahiro Nakazawa, Keiichi Shirasu, Yuki Hino, Kyosuke Inuyama, Gota Kikugawa, Jing Li, Riichi Kuwahara, Naoki Kishimoto, Hiroki Waizumi, Masaaki Nishikawa, Anthony Waas, Nobuyuki Odagiri, Andrew Koyanagi, Marco Salviato, Tomonaga Okabe

研究成果: Article査読

2 被引用数 (Scopus)

抄録

Herein, epoxy resin is cured by coupling quantum chemical calculations with molecular dynamics simulations that enable the prediction of material characteristics with fewer artificial parameters. A polymer network is formed by the reaction between base resin and curing agent. The reaction uses activation energy and heat of formation data obtained by first-principle calculations coupled with global reaction route mapping algorithms. Density, glass-transition temperature, Young's modulus, and curing conversion are used to validate the procedure. Experimental and simulation results indicate that base resin with multi-functional reaction groups increase glass-transition temperature and Young's modulus because of cross-linking at the molecular scale.

本文言語English
論文番号138104
ジャーナルChemical Physics Letters
762
DOI
出版ステータスPublished - 2021 1

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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