结合第一性原理计算与全局反应路径映射算法的环氧树脂交联过程及材料性质分子动力学模拟
软凝聚态物质
2020-01-31 v3
摘要
本文中,环氧树脂通过量子化学(QC)计算与分子动力学(MD)模拟相耦合进行固化,从而实现材料特性的无参数预测。聚合物网络由基树脂与固化剂之间的反应形成。该反应采用通过第一性原理计算结合全局反应路径映射(GRRM)算法获得的活化能与生成热数据。密度、玻璃化转变温度、杨氏模量与固化转化率被用于验证该流程。实验与模拟结果表明,具有多官能反应基团的基树脂因分子尺度的交联形成而提高了玻璃化转变温度与杨氏模量。
引用
@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}
}