Predicting failure locations in model end-linked polymer networks

Understanding the relationship between the macroscopic behaviors of polymer networks and their molecular structures is a challenging and long-standing problem in polymer physics and soft matter research. Combining molecular dynamics simulations and network analysis techniques, this study sheds light on the topological and geometric features governing the fracture process of model end-linked polymer networks. Geodesic edge betweenness centrality, local defect concentration and the orientation of network strands, extracted from the initial undeformed network conformations, are found to be served as effective predictors for identifying failure locations under uniaxial deformation. This work demonstrates the potential of a universal approach utilizing network analysis tools to address outstanding questions in soft matter society and to design the next generation of network materials with exceptional properties.