Konrad J, Zahn D (2024)
Publication Type: Journal article
Publication year: 2024
Book Volume: 160
Article Number: 024111
Journal Issue: 2
DOI: 10.1063/5.0180355
We outline a coarse-grained model of epoxy resins (bisphenol-F-diglycidyl-ether/3,5-diethyltoluene-2,4-diamine) to describe elastic and plastic deformation, cavitation, and fracture at the μm scale. For this, molecular scale simulation data collected from quantum and molecular mechanics studies are coarsened into an effective interaction potential featuring a single type of beads that mimic 100 nm scale building blocks of the material. Our model allows bridging the time-length scale problem toward experimental tensile testing, thus effectively reproducing the deformation and fracture characteristics observed for strain rates of 10−1 to 10−5 s−1. This paves the way to analyzing viscoelastic deformation, plastic behavior, and yielding characteristics by means of “post-atomistic” simulation models that retain the molecular mechanics of the underlying epoxy resin at length scales of 0.1-10 µm.
APA:
Konrad, J., & Zahn, D. (2024). Bottom-to-top modeling of epoxy resins: From atomic models to mesoscale fracture mechanisms. Journal of Chemical Physics, 160(2). https://dx.doi.org/10.1063/5.0180355
MLA:
Konrad, Julian, and Dirk Zahn. "Bottom-to-top modeling of epoxy resins: From atomic models to mesoscale fracture mechanisms." Journal of Chemical Physics 160.2 (2024).
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