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

V Dötschel and S Pfaller and M Ries, POLYMERS & POLYMER COMPOSITES, 31, 09673911231208590 (2023).

DOI: 10.1177/09673911231208590

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.

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