We present a nonhybrid quantum mechanical/molecular mechanics (QM/MM) type approach 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, while 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 confirm 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.

中文翻译：

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热固性聚合物硬化的分子模拟：通过受控拓扑转移实现的反应性事件

我们提出了一种非混合量子力学/分子力学（QM / MM）类型的方法来解决具有实质性分子重组的化学反应。为此，使用具有平滑切换的相互作用模型的分子动力学模拟来建议合适的产物状态，同时使用蒙特卡洛算法来评估受能量可行性影响的反应可能性。作为演示者，我们研究了双酚F二缩水甘油醚（BFDGE）和4,6-二乙基-2-甲基苯-1,3-二胺（DETDA）的交联。通过差示扫描量热法（DSC）测量来补充环氧固化的模型，该方法可以确定交联度随固化温度的变化。同样