Regensburg 2022 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 18: Poster Session 2
MM 18.7: Poster
Dienstag, 6. September 2022, 17:30–20:00, P2
Modelling mechanical bond scission of amine cured Epoxy resins under stress — •Sampannai Pahi1, Mattia Livraghi1, Christian Wick1,2, and Ana-Suncana Smith1,3 — 1PULS Group, Institute for Theoretical Physics and Interdisciplinary Center for Nanostructured Films (IZNF), Friedrich-Alexander Universität Erlangen-Nürnberg (FAU), 91058 Erlangen, Germany — 2Competence Unit for Scientific Computing (CSC), FAU, 91058 Erlangen, Germany — 3Group of Computational Life Sciences, Division of Physical Chemistry, Ruder Bos01e9ovi0107 Institute, 10000 Zagreb, Croatia
Epoxy resins are widely used thermoset polymers in manufacturing processes. Understanding of fracture propagation in cured epoxy resins is pivotal in determining the bulk level properties of the material. In this paper, a scale-bridging approach that links atomistic molecular dynamics(MD) simulations with DFT based Quantum Mechanical(QM) criterions has been implemented to model bond breakage in Quantum level. In our approach, we create smaller model systems for each bond and implement COGEF procedure to determine optimal bond breakage criterion. Furthermore, a hybrid on-the-fly QM/MM method is described and its ability to capture bond scission on cross linked polymer system with no predetermined fracture site is demonstrated. Using QM bond breakage criterion, bond scission in MD run is identified and checked using presence of spin contamination. Our study provides insights into the molecular mechanisms governing the fracture mechanism of epoxy resins and demonstrates the success of utilising atomistic molecular simulations towards predicting bulk properties.