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

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...

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Hauptverfasser:	Oya, Yutaka, Nakazawa, Masahiro, Shirasu, Keiichi, Hino, Yuki, Inuyama, Kyosuke, Kikugawa, Gota, Li, Jing, Kuwahara, Riichi, Kishimoto, Naoki, Waizumi, Hiroki, Nishikawa, Masaaki, Waas, Anthony, Odagiri, Nobuyuki, Koyanagi, Andrew, Salviato, Marco, Okabe, Tomonaga
Format:	Artikel
Sprache:	eng
Schlagworte:	Physics - Soft Condensed Matter
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