论文标题
热固性聚合物硬化的分子模拟：通过受控拓扑转移启用反应性事件
Molecular simulation of thermosetting polymer hardening: reactive events enabled by controlled topology transfer
论文作者
论文摘要
我们提出了一种量子力学 /分子力学（QM / mm），以解决实质性分子重组的化学反应。为此，使用平滑切换相互作用模型的分子动力学模拟建议合适的产品状态，而使用蒙特卡洛算法来评估符合能量可行性的反应可能性。作为示威者，我们研究了双球醇F二甘油醚（BFDGE）和4,6-二乙基-2-甲基苯基1,3-二胺（Detda）的交联。环氧固化的建模是通过差分扫描量热法（DSC）测量来补充的，该测量确认了交联的程度是固化温度的函数。同样，发现形成的热和所得热固性聚合物的机械性能与先前的实验非常吻合。
We present a quantum mechanical / molecular mechanics (QM/MM) to tackle chemical reactions with substantial molecular reorganization. For this, molecular dynamics simulations with smoothly switched interaction models are used to suggest suitable product states, whilst a Monte Carlo algorithm is employed to assess the reaction likeliness subject to energetic feasibility. As a demonstrator, we study the cross-linking of bisphenol F diglycidyl ether (BFDGE) and 4,6-diethyl-2-methylbenzene-1,3-diamine (DETDA). The modeling of epoxy curing was supplemented by Differential Scanning Calorimetry (DSC) measurements, which confirms the degrees of cross-linking as a function of curing temperature. Likewise, the heat of formation and the mechanical properties of the resulting thermosetting polymer are found to be in good agreement with previous experiments.
