Understanding Structure–Property Correlations in <scp>EP(D)M</scp> Through Molecular Dynamics Simulations

ABSTRACT Ethylene propylene–based elastomers, namely EPM and EPDM, are technologically important materials with many applications. These elastomers can range from completely amorphous when the ethylene content is low to moderately semicrystalline at high ethylene content. Also, stretch‐induced crystallization in EP(D)M initiates at relatively low levels of deformation and is also tied to the ethylene content. We assess the ability of well‐designed molecular dynamics (MD) simulations to understand the role of molecular architecture—especially the complex interplay between molecular architecture, crystallinity, and mechanical properties—on the physical properties of EP(D)M. Samples are generated with controlled amounts of crystallinity, and additional crystallization arising from large deformations is monitored to obtain important insights into the deformation and failure mechanics of the material. Further, several experimentally observed structure–property correlations are reproduced and explained through well‐designed MD simulations.