ABSTRACT In this paper, molecular dynamics (MD) simulations are used to construct atomistic models of crosslinked epoxy networks. An improved algorithm, which considers both the cutoff distance criterion and the orientation criterion, has been developed to construct the realistic, well-equilibrated crosslinked epoxy networks. Epoxy networks containing diglycidyl ether bisphenol-A (DGEBA) as epoxy resin and tricarballylic acid as crosslinking agent are obtained using this algorithm. The results show that this algorithm can effectively decrease the molecular configurations that have unrealistic newly formed bond angles. Some important properties such as glass transition temperature (Tg), coefficient of thermal expansion (CTE) and Young’s modulus are calculated from the equilibrated structures, which are in good agreement with existing experimental and simulated results.

中文翻译：

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交联环氧网络的分子动力学研究：原子模型的构建

摘要 在本文中，分子动力学 (MD) 模拟用于构建交联环氧树脂网络的原子模型。已经开发出一种考虑截止距离标准和取向标准的改进算法来构建现实的、平衡良好的交联环氧树脂网络。使用该算法获得含有二缩水甘油醚双酚-A (DGEBA) 作为环氧树脂和三羧酸作为交联剂的环氧网络。结果表明，该算法可以有效地减少具有不切实际的新形成键角的分子构型。一些重要的特性，如玻璃化转变温度 (Tg)、热膨胀系数 (CTE) 和杨氏模量是从平衡结构中计算出来的，