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arXiv · 1907.06829

Molecular dynamics simulation for cross-linking processes and material properties of epoxy resins with the 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
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Abstract

Herein, epoxy resin is cured by coupling quantum chemical (QC) calculations with molecular dynamics (MD) simulations that enable parameter-free prediction of material characteristics. 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 (GRRM) algorithms. Density, glass transition temperature, Young's modulus, and curing conversion is used to validate the procedure. Experimental and simulation results indicate that base resin with multi-functional reaction groups increases glass-transition temperature and Young's modulus because of cross-linked formations at the molecular scale.

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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. 2020-01-30. Molecular dynamics simulation for cross-linking processes and material properties of epoxy resins with the first principle calculation combined with global reaction route mapping algorithms. https://arxiv.org/abs/1907.06829

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