Applying reactive molecular dynamics to predict and compare the mechanical response of di-, tri-, and tetra-functional resin epoxies

Document Type

Conference Proceeding

Publication Date



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.

Publisher's Statement

Publisher's version of record: http://dpi-proceedings.com/index.php/ASC30/article/view/1478

Publication Title

American Society For Composites 30th Technical Conference On Composite Materials