Evaluating the impact of filler size and filler content on the stiffness, strength, and toughness of polymer nanocomposites using coarse-grained molecular dynamics: dataset
Simulation model
2024
Subject: Polymer nanocomposites; Modeling and simulation; Molecular dynamics; Mechanical properties; Fracture of polymers
DOI: 10.5281/zenodo.10473251
Details
Description
Their great versatility makes polymer nanocomposites an important class of engineering materials. In order to gain detailed insights into the nanoscale mechanisms underlying their macroscopic mechanical properties, molecular dynamics (MD) simulations are a valuable tool to complement experimental studies. In this work, we modify the analytical potential functions of an efficient bead-spring model representing a generic polymer nanocomposite to account for the breaking of covalent bonds. We perform uniaxial tensile simulations of double-notched specimens and validate the model using experimental trends for overall stiffness, strength, and toughness. First, we study the effects of sample size, notch geometry, strain rate, temperature, and molar mass for the pure thermoplastic matrix material. Second, we analyze the influence of filler size and filler content on the mechanical behavior of the polymer nanocomposite. With this study, we show that in both the development of new materials and the optimization of established materials, it is possible to gain important preliminary insights into the effects of pertinent material characteristics with a simple MD setup, which can then be further refined by increasing the complexity of the material description and the boundary conditions.
Publication Date: June 28, 2024
Creators/Owners
Debug: Alles
Autoren: Weber F, Steinmann P, Pfaller S, Ries M
Datum: June 28, 2024
Year: 2024
Beschreibung: Their great versatility makes polymer nanocomposites an important class of engineering materials. In order to gain detailed insights into the nanoscale mechanisms underlying their macroscopic mechanical properties, molecular dynamics (MD) simulations are a valuable tool to complement experimental studies. In this work, we modify the analytical potential functions of an efficient bead-spring model representing a generic polymer nanocomposite to account for the breaking of covalent bonds. We perform uniaxial tensile simulations of double-notched specimens and validate the model using experimental trends for overall stiffness, strength, and toughness. First, we study the effects of sample size, notch geometry, strain rate, temperature, and molar mass for the pure thermoplastic matrix material. Second, we analyze the influence of filler size and filler content on the mechanical behavior of the polymer nanocomposite. With this study, we show that in both the development of new materials and the optimization of established materials, it is possible to gain important preliminary insights into the effects of pertinent material characteristics with a simple MD setup, which can then be further refined by increasing the complexity of the material description and the boundary conditions.
Subject: Polymer nanocomposites; Modeling and simulation; Molecular dynamics; Mechanical properties; Fracture of polymers
Verf: 320704969
Publ-Datum: June 28, 2024
Datentyp: 234405597
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