Predicting thermo-mechanical response of crosslinked epoxy using ReaxFF

Document Type

Conference Proceeding

Publication Date



The development of improved epoxy resins can be greatly facilitated using molecular dynamics (MD) techniques. Because molecular-level failure events can play a significant role in epoxy mechanical behavior, the reactive force field (ReaxFF) is an ideal tool for MD simulations of crosslinked epoxies. The results of this study demonstrate that mechanical stiffness and strength values predicted with MD using ReaxFF show close agreement with experiment. The results also indicate that despite the inherently large time-scale differences between experiments and MD modeling, the mechanical response from the vastly different characteristic strain rates can be easily correlated.

Publisher's Statement

Publisher's version of record: https://doi.org/10.2514/6.2014-0467

Publication Title

55th AIAA/ASME/ASCE/AHS/ASC Structures, Structural Dynamics, and Materials Conference