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
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.
Keywords
Cite
@article{arxiv.1907.06829,
title = {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},
author = {Yutaka Oya and Masahiro Nakazawa and Keiichi Shirasu and Yuki Hino and Kyosuke Inuyama and Gota Kikugawa and Jing Li and Riichi Kuwahara and Naoki Kishimoto and Hiroki Waizumi and Masaaki Nishikawa and Anthony Waas and Nobuyuki Odagiri and Andrew Koyanagi and Marco Salviato and Tomonaga Okabe},
journal= {arXiv preprint arXiv:1907.06829},
year = {2020}
}