Predicting mechanical response of crosslinked epoxy using ReaxFF

•ReaxFF can be used to accurately predict the mechanical response of epoxies.•Predicted and experimental mechanical properties match if strain rate considered.•An efficient procedure can be followed to establish a crosslinked epoxy MD model. The development of improved epoxy resins can be greatly fa...

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Bibliographic Details
Published in:Chemical physics letters 2014-01, Vol.591, p.175-178
Main Authors: Odegard, Gregory M., Jensen, Benjamin D., Gowtham, S., Wu, Jianyang, He, Jianying, Zhang, Zhiliang
Format: Article
Language:English
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Summary:•ReaxFF can be used to accurately predict the mechanical response of epoxies.•Predicted and experimental mechanical properties match if strain rate considered.•An efficient procedure can be followed to establish a crosslinked epoxy MD model. 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.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2013.11.036