@article{bffd7c2123214d9fbaf783b94e643e8f,
title = "Molecular dynamics simulation of cross-linking processes and material properties for epoxy resins using first-principle calculation combined with global reaction route mapping algorithms",
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.",
keywords = "Epoxy resin, GRRM, Molecular dynamics, Polymer, QC, Simulation",
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",
note = "Funding Information: This work was supported by the Council for Science, Technology and Innovation (CSTI), the Cross-ministerial Strategic Innovation Promotion Program (SIP), and “Materials Integration” for the revolutionary design system of structural materials (Funding agency: JST). We also acknowledge the financial support of Toray Composite Materials America, Inc. N.K. and T.O. acknowledge a research grant from the Institute for Quantum Chemical Exploration (IQCE). The authors would like to acknowledge the vitally important encouragement and support provided by the University of Washington-Tohoku University: Academic Open Space (UW-TU: AOS). Publisher Copyright: {\textcopyright} 2020 Elsevier B.V.",
year = "2021",
month = jan,
doi = "10.1016/j.cplett.2020.138104",
language = "English",
volume = "762",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
}