通过相场模型数值模拟半结晶聚合物熔体的球粒和 "shish-kebab "生长

IF 3.1 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Computational Materials Science Pub Date : 2024-09-13 DOI:10.1016/j.commatsci.2024.113360
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引用次数: 0

摘要

聚合物结晶是材料科学的一个重要研究课题。本文采用相场模型模拟半结晶聚合物在熔体流动条件下的球晶和菱形串珠的生长过程。首先,用有限差分法(FDM)对相场方程进行离散化,用有限体积法(FVM)求解能量方程,并用晶格玻尔兹曼法(LBM)对粘性聚合物熔体的支配方程进行建模和求解。然后,分别对静态和流动条件下球泡石和蘑菇石的生长过程进行了数值模拟。此外,还模拟了两种不同模腔在熔体流动条件下的蘑菇石生长过程,并进行了比较。最后,在静态和流动状态下模拟了球粒和蘑菇石的共存生长。数值结果表明,FD-FV-LB 耦合算法能成功捕捉球粒和shish-kebabs 的生长界面。复杂的空腔使流动更加复杂,从而改变了晶体形态。熔体流动使聚合物晶体向上游方向更快、更密集地生长,并提高了晶体的温度。
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Numerical simulation of spherulite and shish-kebab growth for semi-crystalline polymer melts via phase-field model

Polymer crystallization is an important research topic in materials sciences. The phase field model is employed to simulate the growth of spherulites and shish-kebabs for the semi-crystalline polymer under melt flows. Firstly, the phase field equation is discretized by the finite difference method(FDM), the energy equation is solved by the finite volume method(FVM), and the governing equation of viscous polymer melts is modeled and solved by the lattice Boltzmann method(LBM). And then the numerical simulations are conducted for the growth process of spherulites and shish-kebabs under the static and flowing conditions, respectively. Morever, the growth of shish-kebabs are simulated in two different mold cavities under melt flows and compared with each other. Finally, the growth of co-existed spherulites and shish-kebabs are simulated in both static and flowing states. Numerical results show that the coupled FD-FV-LB algorithm could successfully capture the growth interfaces of spherulites and shish-kebabs. The complex cavity makes the flow more complex, thereby changing the crystal morphologies. The melt flow makes the polymer crystals grow faster and densely towards the upstream direction, and increase the temperatures of the crystals.

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来源期刊
Computational Materials Science
Computational Materials Science 工程技术-材料科学:综合
CiteScore
6.50
自引率
6.10%
发文量
665
审稿时长
26 days
期刊介绍: The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.
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