SKM 2023 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 33: Topical Session: Fundamentals of Fracture – Amorphous Metals
MM 33.6: Talk
Wednesday, March 29, 2023, 17:15–17:30, SCH A 215
Modelling mechanochemical reactions in epoxy resins under tensile load using hybrid QM/MM/MD approaches — •Christian R. Wick1, Mattia Livraghi1, Sampannah Pahi1, Bariscan Arican1, David M. Smith2, and Ana-Sunčana Smith1 — 1FAU Erlangen-Nürnberg, PULS Group, Institute for theoretical physics, Erlangen, Germany — 2Division of Physical Chemistry, IRB, Zagreb, Croatia
Epoxy resins are important thermosetting polymers in our everyday life with a large variety of applications, e.g. as structural materials in airplanes, as coatings, flooring materials or adhesives. With the aim to understand these complex materials at the molecular scale, we investigate the formation and the mechanochemical response of epoxy resins, including the reactions taking place during curing and under tensile load, by means of quantum chemistry and hybrid Molecular Dynamics (MD) simulations. We present a block chemistry based AMBER force field,[1,2] which allows generation of fragment partial charges covering all states of curing and fracture, due to cleavage of molecular bonds. Further, we develop an on-the-fly hybrid QM/MM/MD Ansatz to identify bond rupture events in bulk epoxies to improve our understanding of the mechanochemical behavior of these materials.
[1] M. Livraghi, S. Pahi, P. Nowakowski, D.M. Smith, C.R. Wick, A.-S. Smith, Block Chemistry for Accurate Modeling of Epoxy Resins, chemrxiv, 2022 [2] M. Livraghi, K. Höllring, C.R. Wick, D.M. Smith, A.-S. Smith, J. Chem. Theory Comput. 17 (2021) 6449