A steered molecular dynamics study of effects of constraint and temperature on fracture process zone evolution in crosslinked epoxy resin

SS Aditya and MD Al Amin and S Roy, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES (2025).

DOI: 10.1080/15376494.2025.2482795

A novel methodology based on molecular dynamics (MD) is presented for simulating the development of fracture process zone (FPZ) in crosslinked epoxy resin EPON862/DETDA at finite temperatures. The validity of linear elastic fracture mechanics (LEFM) near the crack tip is investigated by using atomistic simulations via quantitative predictions of stress and the atomistic J-integral by employing a novel K-test approach. The MD domain size limits the FPZ size that can be modeled, and hence does not allow for modeling crack initiation. However, quantitative insights into pressure-sensitivity in the inelastic polymer response, void nucleation, and effects of mechanical constraint (plane stress PS vs. plane strain PE) and temperature are obtained and presented.

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