Applying Reactive Molecular Dynamics to Predict and Compare the Mechanical Response of Di-, Tri-, and Tetra-functional Resin Epoxies

Abstract

The influence of monomer functionality on the mechanical properties of epoxies is studied using Molecular Dynamics (MD) with the Reax Force Field (ReaxFF). From straining simulations, the Young’s modulus, yield point, and Poisson’s ratio are calculated and analyzed. The results demonstrate an increase in stiffness and yield strength with increasing resin functionality. Experimental comparisons show reasonable agreement, and therefore, this technique is confirmed to be a useful tool for understanding the structure-property relationships of epoxies.