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Investigation of intrinsic characteristics of polymer blends via molecular simulation: a review
Korea-Australia Rheology Journal ( IF 1.3 ) Pub Date : 2023-10-19 , DOI: 10.1007/s13367-023-00076-9
Sohdam Jeong

Computer simulation and modeling have proven to be powerful tools in the fields of engineering and polymer science. These computational methods not only enable us to verify experimentally observed behaviors, but also provide answers to unsolved phenomena. This review addresses the current status and trends of computational and theoretical studies in polymer blends. We briefly discuss the fundamental aspects of polymer blends, including experimental observations, theories, and a variety of molecular simulations and models for mixtures of two or more polymeric materials. In particular, this study deals with the description of coarse-grained techniques that can offer perspectives into the collective behavior and properties of complicated systems. Additionally, a detailed analysis of their structural, rheological, and mechanical properties via computation is also examined. Lastly, we summarize important findings and highlight points to be carefully considered in modeling polymer blends system accompanied by an outlook on the extension of current studies to complicated systems of many blending types.



中文翻译:

通过分子模拟研究聚合物共混物的内在特性:综述

计算机模拟和建模已被证明是工程和聚合物科学领域的强大工具。这些计算方法不仅使我们能够验证实验观察到的行为,而且还为未解决的现象提供答案。本综述探讨了聚合物共混物计算和理论研究的现状和趋势。我们简要讨论聚合物共混物的基本方面,包括实验观察、理论以及两种或多种聚合物材料混合物的各种分子模拟和模型。特别是,这项研究涉及粗粒度技术的描述,这些技术可以为复杂系统的集体行为和属性提供视角。此外,还通过计算对其结构、流变和机械性能进行了详细分析。最后,我们总结了在聚合物共混系统建模中需要仔细考虑的重要发现和要点,并展望了当前研究扩展到多种共混类型的复杂系统的前景。

更新日期:2023-10-20
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