Bottom-to-top modeling of epoxy resins: From atomic models to mesoscale fracture mechanisms

J Konrad and D Zahn, JOURNAL OF CHEMICAL PHYSICS, 160, 024111 (2024).

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 mu m 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 mu m.

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