Investigating fracture mechanisms in glassy polymers using coupled particle-continuum simulations

This repository contains public data for the publication "Investigating fracture mechanisms in glassy polymers using coupled atomistic-continuum simulations" [1]. These scripts, force fields, topologies and other files may be used to reproduce the simulations and calculations that led to the above publication. The folder "md simulations" contains data files for pure MD simulations that were used as a reference for understanding molecular fracture mechanisms in our model. The folder "coupled simulations" contains data files for coupled MD-FE simulations which are the highlight of our publication. Reference: [1] W. Zhao, Y. Jain, F. Müller-Plathe, P. Steinmann, S. Pfaller, "Investigating fracture mechanisms in glassy polymers using coupled particle-continuum simulations", Journal of the Mechanics and Physics of Solids, 2024, 105884. DOI: https://doi.org/10.1016/j.jmps.2024.105884