Comparing the mechanical response of di-, tri-, and tetra-functional resin epoxies with reactive molecular dynamics

MS Radue and BD Jensen and S Gowtham and DR Klimek-McDonald and JA King and GM Odegard, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 56, 255-264 (2018).

DOI: 10.1002/polb.24539

The influence of monomer functionality on the mechanical properties of epoxies is studied using molecular dynamics (MD) with the Reax Force Field (ReaxFF). From deformation simulations, the Young's modulus, yield point, and Poisson's ratio are calculated and analyzed. Comparison between the network structures of distinct epoxies is further advanced by the monomeric degree index (MDI). Experimental validation demonstrates the MD results correctly predict the relationship in Young's moduli. Therefore, ReaxFF is confirmed to be a useful tool for studying the mechanical behavior of epoxies. (c) 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2018, 56, 255-264

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