Title

Predicting mechanical response of crosslinked epoxy using ReaxFF

Authors

Gregory M. Odegard, Michigan Technological UniversityFollow
Benjamin D. Jensen, Michigan Technological University
Gowtham S, Michigan Technological UniversityFollow
Jianyang Wu, Norwegian University of Science and Technology
Jianying He, Norwegian University of Science and Technology
Zhiliang Zhang, Norwegian University of Science and Technology

Document Type

Article

Publication Date

1-20-2014

Abstract

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.

Publisher's Statement

© 2013 Elsevier Ltd. Publisher's version of record: http://dx.doi.org/10.1016/j.cplett.2013.11.036

Publication Title

Chemical Physics Letters

Recommended Citation

Odegard, G. M., Jensen, B. D., S, G., Wu, J., He, J., & Zhang, Z. (2014). Predicting mechanical response of crosslinked epoxy using ReaxFF. Chemical Physics Letters, 591, 175-178. http://doi.org/10.1016/j.cplett.2013.11.036
Retrieved from: https://digitalcommons.mtu.edu/data-science-fp/11