Abstract This feature article reviews several aspects of computational approaches to polyethylene melt and solid state properties in relation to existing experimental results. Based on 40 years of experience in the field, we offer a personal view of how computer simulations are helping to understand the physics of polyethylene as a model polymer. The first issue discussed is the molten state of polyethylene, including static and dynamic properties and entanglement features along with their impacts on rheological behaviour. We then examine the glass transition, crystallization process and solid state structure, including the interlamellar region. This is followed by brief descriptions of the latest advances in simulating mechanical properties and of the various methodologies used to simulate the physics of polyethylene. Throughout the manuscript, references are made to our own work and also to studies by many other authors that have nicely contributed to developments in simulating the physics of polyethylene in close agreement with experimental results.

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通过计算机模拟预测聚乙烯的实验结果

摘要 这篇专题文章回顾了与现有实验结果相关的聚乙烯熔体和固态特性的计算方法的几个方面。基于在该领域 40 年的经验，我们提供了计算机模拟如何帮助理解聚乙烯作为模型聚合物的物理特性的个人观点。讨论的第一个问题是聚乙烯的熔融状态，包括静态和动态特性以及缠结特征以及它们对流变行为的影响。然后我们检查玻璃化转变、结晶过程和固态结构，包括层间区域。随后简要介绍了模拟机械性能和用于模拟聚乙烯物理的各种方法的最新进展。在整个手稿中，