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

<p>This repository contains public data for the publication "Investigating fracture mechanisms in glassy polymers using coupled atomistic-continuum simulations" [1].</p> <p>These scripts, force fields, topologies and other files may be used to reproduce the simulations and calculations that led to the above publication.</p> <p>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.</p> <p>The folder "coupled simulations" contains data files for coupled MD-FE simulations which are the highlight of our publication.</p> <p>&nbsp;</p> <p>Reference:</p> <p>[1] W. Zhao, Y. Jain, F. M&uuml;ller-Plathe, P. Steinmann, S. Pfaller, "Investigating fracture mechanisms in glassy polymers using coupled particle-continuum simulations", Journal of the Mechanics and Physics of Solids,&nbsp;2024,&nbsp;105884. DOI: <a title="Persistent link using digital object identifier" href="https://doi.org/10.1016/j.jmps.2024.105884" target="_blank" rel="noreferrer noopener"><span><span>https://doi.org/10.1016/j.jmps.2024.105884</span></span></a></p>