Understanding flow-induced crystallization in polymers: A perspective on the role of molecular simulations
Understanding flow-induced crystallization in polymers: A perspective on the role of molecular simulations
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DOI：
10.1122/1.5056170
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发表时间：
2019-01-01
影响因子：
3.3
通讯作者：
Graham, Richard S.
中科院分区：
文献类型：
--
作者：
Graham, Richard S.
聚合物的流动诱导结晶是基础聚合物科学和工业聚合物加工中的一个重要问题。流致成核的关键过程发生在非常快的时间尺度和高度局域化的长度尺度上，因此在实验中很难直接观察到。然而，分子动力学（MD）模拟的最新进展意味着可以以可实现的计算成本模拟流诱导成核。这样的研究提供了无与伦比的时间和长尺度的成核过程的分辨率。然而，MD的计算成本对可以研究的分子量、温度和多分散性的范围造成了相当大的限制。在这篇综述中，我将讨论最近的进展，描述未来的工作如何解决或围绕分子模拟的限制，并研究多尺度建模如何将分子洞察力转化为改进的聚合物加工。(C) 2019流变学学会。
Flow-induced crystallization in polymers is an important problem in both fundamental polymer science and industrial polymer processing. The key process of flow-induced nucleation occurs on a very rapid time scale and on a highly localized lengthscale and so is extremely difficult to observe directly in experiments. However, recent advances in molecular dynamics (MD) simulations mean that flow-induced nucleation can be simulated at an achievable computational cost. Such studies offer unrivalled time and lengthscale resolution of the nucleation process. Nevertheless, the computational cost of MD places considerable constraints on the range of molecular weights, temperature, and polydispersity that can be studied. In this review, I will discuss recent progress, describe how future work might resolve or work around the constraints of molecular simulation, and examine how multiscale modeling could translate molecular insight into improved polymer processing. (C) 2019 The Society of Rheology.