Publication on generic fracture investigations of polymer nanocomposites
We are pleased to announce our recent publication “Evaluating the impact of filler size and filler content on the stiffness, strength, and toughness of polymer nanocomposites using coarse-grained molecular dynamics” in Engineering Fracture Mechanics.
Open-access link to the paper: https://doi.org/10.1016/j.engfracmech.2024.110270
In this paper, we present molecular dynamics (MD) simulations of double-notched samples described by a generic polymer nanocomposite model (see https://doi.org/10.3144/expresspolymlett.2022.94). To describe the breaking of covalent bonds in a physically meaningful way, we switch from the previously used finite-extensible nonlinear elastic (FENE) potential to the Morse potential. First, we evaluate the influence of essential parameters, i.e. sample size, notch width and depth, strain rate, temperature, molar mass and especially the critical bond length and the probability of bond breakage. This study shows a significant influence of the critical bond length on the contributions of bond, angle and non-bonded energies. In the second part, we focus on the effect of varying filler size and content on the stiffness, strength, and toughness as effective mechanical quantities and obtain good qualitative agreement with experimental data. This rather simple and preliminary study paves the way for more complex fracture simulations that will be performed using the Capriccio method.