A computational method for characterizing molecular-scale load transfer in polymer systems with structural heterogeneity

Abstract

Contemporary polymer physics emphasizes polymer material design, which uses nano- and microscale structures to predict and optimize material properties. Despite their importance, predicting the mechanical behavior of polymers remains challenging because of the diverse configurations of their molecular chains. In recent years, quantitative structure-property relationship modeling based on molecular dynamics (MD) simulations has become increasingly important. MD simulations excel at resolving sub-10-nm-scale morphological features, providing critical insights into network topology, chemical conformation, and molecular transitions. This review highlights recent MD simulation studies that have focused on subcontinuum heterogeneities in polymers from the perspective of their mechanical properties. The theoretical framework for rationally distributing the stress tensor to individual molecular components is revisited, and the key achievements made via this approach are summarized.