Predicting mechanical response of crosslinked epoxy using ReaxFF
GM Odegard and BD Jensen and S Gowtham and JY Wu and JY He and ZL Zhang, CHEMICAL PHYSICS LETTERS, 591, 175-178 (2014).
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 Letter 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 elastic/yield response from the vastly different characteristic strain rates can be easily correlated. (C) 2013 Elsevier B.V. All rights reserved.
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