Regensburg 2025 – scientific programme
Parts | Days | Selection | Search | Updates | Downloads | Help
CPP: Fachverband Chemische Physik und Polymerphysik
CPP 15: Poster Session I
CPP 15.74: Poster
Monday, March 17, 2025, 19:00–21:00, P4
A Multiscale MD-QM/MM Approach for Modeling Fracture Behavior in Epoxy Resins — •Barişcan Arican1, Christian Wick1, and Ana-Sunčana Smith1,2 — 1PULS Group, Institute for Theoretical Physics, IZNF, FAU Erlangen-Nürnberg, 91058 Erlangen — 2Group of Computational Life Sciences, Division of Physical Chemistry, Ruder Bošković Institute 10000 Zagreb, Croatia
Epoxy resins, with their exceptional mechanical properties, are indispensable in advanced engineering applications. However, understanding their fracture behavior at the molecular level remains a challenge. This study presents a multiscale framework that couples molecular dynamics (MD) simulations with quantum mechanics/molecular mechanics (QM/MM) calculations to analyze bond rupture and crack propagation in epoxy networks. The MD component monitors strain accumulation and identifies critical bond elongation thresholds indicative of imminent fracture. When these thresholds are met, the simulation transitions to QM/MM calculations, where bond breakage is determined dynamically by considering the surrounding chemical environment. This on-the-fly approach enables efficient and accurate modeling of fracture events and their impact on larger-scale material behavior, providing a foundation for future studies of epoxy resin failure mechanisms.
Keywords: MD simulation; QM/MM; Epoxy Resin; Multiscale; Bond rupture