Abstract This research explores the exceptional capabilities of an improved proximity-based molecular dynamics technique for modeling the crosslinking of thermoset polymers. The novel methodology enables realistic curing simulations through its ability to dynamically and probabilistically perform complex topology transformations while selectively minimizing high potential energy groups. The molecular structures are analyzed based on the incorporation of cure temperature, cutoff distance, and reaction probability into the Arrhenius equation, providing important insights into the pitfalls of some commonly used assumptions in crosslinking simulations. In addition, this work discusses the necessity of using thermal disturbance to break metastable configurations. Finally, a variety of these systems are tested for their ability to capture the effects of temperature and crosslinking degree on material properties. This leads to new perspectives for the strain hardening phenomenon, the sensitivity of stiffness calculations, and the evolution of the Poisson’s ratio, and provides a holistic view of the glass transition temperature through its manifestation in each of these mechanical properties.

中文翻译：

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使用改进的分子动力学交联方法模拟热固性聚合物

摘要 本研究探索了一种改进的基于邻近性的分子动力学技术在模拟热固性聚合物交联方面的卓越能力。这种新颖的方法能够动态地和概率地执行复杂的拓扑变换，同时选择性地最小化高势能群，从而实现逼真的固化模拟。根据将固化温度、截止距离和反应概率纳入 Arrhenius 方程来分析分子结构，为了解交联模拟中一些常用假设的缺陷提供了重要见解。此外，这项工作讨论了使用热扰动破坏亚稳态配置的必要性。最后，测试了各种这些系统捕捉温度和交联度对材料特性的影响的能力。这为应变硬化现象、刚度计算的敏感性和泊松比的演变带来了新的视角，并通过玻璃化转变温度在每个机械性能中的表现提供了对玻璃化转变温度的整体看法。