理解和建模聚合物:多重尺度的挑战

IF 4.7 Q1 POLYMER SCIENCE ACS polymers Au Pub Date : 2022-11-14 DOI:10.1021/acspolymersau.2c0004
F. Schmid
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引用次数: 16

摘要

聚合物材料的特征是,从定义上讲,它们是多尺度系统。单个分子的描述已经涉及多种不同的尺度,聚合物组装中的合作过程由这些尺度的相互作用决定。聚合物是最早开发出系统多尺度技术的材料之一,但它们仍然给建模者带来非凡的挑战。从这个角度来看,我们回顾了用于在不同尺度上描述聚合物的流行模型,并讨论了尺度桥接策略,如静态和动态粗粒度方法以及多分辨率方法。最后,我们列出了一系列仍需解决的难题,以便对各种规模的聚合物系统有全面的定量了解。
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Understanding and Modeling Polymers: The Challenge of Multiple Scales
Polymer materials have the characteristic feature that they are multiscale systems by definition. Already the description of a single molecules involves a multitude of different scales, and coopera-tive processes in polymer assemblies are governed by the interplay of these scales. Polymers have been among the first materials for which systematic multiscale techniques were developed, yet they continue to present extraordinary challenges for modellers. In this perspective, we review popular models that are used to describe polymers on different scales and discuss scale bridging strategies such as static and dynamic coarse-graining methods and multiresolution approaches. We close with a list of hard problems which still need to be solved in order to gain a comprehensive quantitative understanding of polymer systems on all scales.
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