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

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number138104
JournalChemical Physics Letters
Volume762
DOIs
Publication statusPublished - 2021 Jan

Keywords

  • Epoxy resin
  • GRRM
  • Molecular dynamics
  • Polymer
  • QC
  • Simulation

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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