AbstractMolecular simulations are powerful tools for revealing the properties of polymers at the molecular level. In particular, coarse-grained molecular dynamics simulations are useful for elucidating the deformation and fracture processes of polymers. However, in the case of crystalline polymers, it is difficult to reproduce experimentally observed structures and mechanical properties using these models. This review describes our recent investigations into the deformation and fracture processes of crystalline polymers using coarse-grained molecular dynamics simulations. We were able to successfully reproduce the lamellar structure of polyethylene, which is a fundamental structural feature of this polymer, and obtain a stress–strain curve that exhibited good consistency with that observed experimentally. The molecular dynamics simulations revealed that void generation in the amorphous layers was caused by the movement of the chain ends, which is difficult to observe through experiments. The conditions required to reproduce the experimentally observed structure and mechanical properties using molecular simulations are also discussed.In this focus review, our recent investigations into the deformation and fracture processes of crystalline polymers using coarse-grained molecular dynamics simulations are described. The lamellar structure of polyethylene, a fundamental structural feature of this polymer, is successfully reproduced. Then, a stress– strain curve that exhibited good consistency with that observed experimentally is obtained. Molecular simulations are a powerful tool for elucidating the mechanisms of the deformation and fracture processes of crystalline polymers at the molecular level and this review will contribute to the development of this field of research.

中文翻译：

---

使用粗粒分子动力学模拟的结晶聚合物的断裂过程

摘要 分子模拟是在分子水平上揭示聚合物性质的有力工具。特别是，粗粒分子动力学模拟对于阐明聚合物的变形和断裂过程非常有用。然而，在结晶聚合物的情况下，使用这些模型很难再现实验观察到的结构和机械性能。这篇综述描述了我们最近使用粗粒分子动力学模拟对结晶聚合物的变形和断裂过程进行的研究。我们能够成功地再现聚乙烯的层状结构，这是该聚合物的基本结构特征，并获得了与实验观察到的具有良好一致性的应力 - 应变曲线。分子动力学模拟表明，非晶层中的空隙产生是由链端的运动引起的，这很难通过实验观察到。还讨论了使用分子模拟重现实验观察到的结构和机械性能所需的条件。在这篇重点综述中，我们描述了我们最近使用粗粒分子动力学模拟对结晶聚合物的变形和断裂过程的研究。聚乙烯的层状结构是这种聚合物的基本结构特征，已成功再现。然后，获得与实验观察到的具有良好一致性的应力-应变曲线。