Document Type

Article

Publication Date

2023

Abstract

This paper implements reactive forcefield molecular dynamics (MD) simulation to evaluate the mechan- ical performance of the fusion bond line formed between acrylonitrile butadiene styrene (ABS), and ther- moplastic polyurethane (TPU). The simulated interfacial adhesion responses, as obtained from MD simulation, are further implemented as the interfacial properties between ABS and TPU in an upscaled cohesive zone-based finite element analysis (FEA) model for macroscopic response evaluation. Such upscaling enables fair comparison of the simulated macroscopic stress–strain response with experimen- tal results obtained for 3D printed ABS/TPU hybrid samples with a fusion-bonded interface. Overall, the stress–strain response predicted from a FEA-based model shows a good correlation with the experimen- tal data signifying good predictive efficacy of the simulation approach. Thus, by interactively linking the molecular structures of the polymers and the processing parameters with the macroscale interfacial adhesion response of the fusion bond line, the experimentally validated comprehensive approach pre- sented in this paper paves the way for atomistic engineering of the molecular structures as well as efficient fine tuning of processing parameters to meet desired macro-scale performance needs besides enabling exploration of the mechanisms and atomistic origins of the interfacial damage at the fused bond line.

Keywords

Fusion bonding Interfacial strength Thermoplastic polymer Molecular dynamics Finite element analysis Multiscale

Volume

232

Comments

Originally published in Materials and Design, Volume 232, August 2023, 112155

https://doi.org/10.1016/j.matdes.2023.112155

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