Studying the mechanical behavior of a generic thermoplastic by means of a fast coarse-grained molecular dynamics model

IF 2.1 4区 材料科学 Q2 MATERIALS SCIENCE, CHARACTERIZATION & TESTING
Vincent Dötschel, Sebastian Pfaller, Maximilian Ries
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引用次数: 0

Abstract

Polymers play an emerging role in modern engineering applications due to their comparatively low cost, low density, and versatile manufacturing. The addition of nano-sized fillers further enhances the polymer’s properties but also induces a strong dependence on the resulting microstructure, particularly the matrix-filler interphase. Since an experimental characterization of this nano-sized interphase is extremely difficult, molecular dynamics (MD) simulations are used to study the effects at such small scales. However, MD’s high computational costs usually limit the scope of a mechanical characterization. Therefore, this study presents the methodology and tools to generate and analyze samples of an efficient generic thermoplastic model. In this first contribution, we focus on the neat polymer and introduce a versatile and numerically stable self-avoiding random walker with adjustable linearity of chain growth. Moreover, we verify our equilibration procedure by preparing samples in liquid and solid state which behave physically sound. Finally, we perform uniaxial tensile tests with a maximum strain of 10 % to evaluate the mechanical properties. In the liquid case, the polymer chains are sufficiently mobile, such that the tensile stresses fluctuate only around zero, while the solid exhibits an almost linear elastic regime followed by a nonlinear part. This contribution forms the basis for a thorough mechanical characterization of polymer nanocomposites which we will address in future studies. The methodology and tools introduced are not limited to our generic polymer, but applicable to many coarse-grained models.
用快速粗粒度分子动力学模型研究了一种通用热塑性塑料的力学行为
聚合物由于其相对较低的成本、低密度和多用途制造,在现代工程应用中发挥着新兴的作用。纳米级填料的加入进一步提高了聚合物的性能,但也引起了对所得微观结构的强烈依赖,特别是基质-填料间相。由于这种纳米级间相的实验表征是非常困难的,分子动力学(MD)模拟被用于研究这种小尺度的影响。然而,MD的高计算成本通常限制了力学表征的范围。因此,本研究提出了方法和工具来生成和分析一个有效的通用热塑性模型的样本。在这第一篇文章中,我们将重点放在了整齐聚合物上,并介绍了一种具有可变线性链生长的多功能和数值稳定的自回避随机行走器。此外,我们通过制备液体和固体状态的样品来验证我们的平衡过程,这些样品在物理上表现良好。最后,我们进行了最大应变为10%的单轴拉伸试验,以评估机械性能。在液体情况下,聚合物链具有足够的流动性,因此拉伸应力仅在零附近波动,而固体表现出几乎线性弹性状态,随后是非线性部分。这一贡献为聚合物纳米复合材料的全面力学表征奠定了基础,我们将在未来的研究中解决这一问题。所介绍的方法和工具不仅限于我们的通用聚合物,而且适用于许多粗粒度模型。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Polymers & Polymer Composites
Polymers & Polymer Composites 工程技术-材料科学:表征与测试
CiteScore
4.30
自引率
9.50%
发文量
90
审稿时长
5.7 months
期刊介绍: Polymers & Polymer Composites provides a forum for the publication of expertly peer reviewed, international research into the following topics: - Fibre reinforced and particulate filled plastics - Engineering plastics - Nanocomposites - Polymers or polyblends intended for engineering use (including structural, load bearing electronic and electrical applications) - Fibre reinforced and particulate filled plastics - Structural adhesives - Textile & wood fibres - Biomaterials with a load bearing capacity, (including polymer based dental materials)
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