Recent developments on multiscale simulations for rheology and complex flow of polymers

IF 2.6 4区工程技术 Q2 MECHANICS Korea-Australia Rheology Journal Pub Date : 2024-10-24 DOI:10.1007/s13367-024-00112-2

Takeshi Sato, Kenji Yoshimoto

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Abstract

This review summarized the multiscale simulation (MSS) methods for polymeric liquids. Since polymeric liquids have multiscale characteristics of monomeric, mesoscopic, and macroscopic flow scales, MSSs that relate different hierarchical levels are adequate to reproduce flow properties accurately. Our review includes pioneering studies to the most advanced MSS studies on rheology predictions and flow simulations of polymeric liquids. We discuss two major types of MSS methods: the bottom-up and model-embedded MSS methods. The former method mainly connects all-atom molecular dynamics models and mesoscopic models to predict rheological properties. In contrast, the latter method, where a microscopic or mesoscopic model is embedded in a macroscopic computational domain, is designed to predict macroscopic flow properties. Finally, we also discuss MSS methods using machine learning techniques.

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聚合物流变和复杂流动的多尺度模拟研究进展

综述了聚合物液体的多尺度模拟方法。由于聚合物液体具有单体、介观和宏观流动尺度的多尺度特征，涉及不同层次水平的mss足以准确再现流动特性。我们的回顾包括最先进的MSS研究在流变学预测和流动模拟聚合物液体的开创性研究。我们讨论了两种主要类型的MSS方法：自底向上和模型嵌入的MSS方法。前一种方法主要是将全原子分子动力学模型和介观模型结合起来预测流变性能。相比之下，后一种方法是将微观或介观模型嵌入宏观计算域中，旨在预测宏观流动特性。最后，我们还讨论了使用机器学习技术的MSS方法。图形抽象

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来源期刊

Korea-Australia Rheology Journal 工程技术-高分子科学

CiteScore

2.80

自引率

0.00%

发文量

审稿时长

>12 weeks

期刊介绍： The Korea-Australia Rheology Journal is devoted to fundamental and applied research with immediate or potential value in rheology, covering the science of the deformation and flow of materials. Emphases are placed on experimental and numerical advances in the areas of complex fluids. The journal offers insight into characterization and understanding of technologically important materials with a wide range of practical applications.