Fracture of Epoxy Networks Using Atomistic Simulations

Predicting fracture properties through all-atomistic simulations poses challenges due to classical force field limitations in breaking covalent bonds and the computational demands of reactive force fields like ReaxFF. In addressing this, we propose a scale-bridging method for forecasting the fracture behavior of highly cross-linked epoxy combining classical force fields, the LAMMPS package REACTER, and for bond breaking a parameter based on experimental distance criterion. In our analysis, we anticipate the macroscopic fracture energy