Insights into Filler-Induced Toughening from Molecular Dynamics Simulations

Despite the abundance of filler-reinforced elastomers in society, the mechanism by which fillers improve rubber toughness is incompletely understood. As a result, achieving rational control of toughness and energy dissipation properties in applications such as passenger tires has been a major challenge. Here we describe coarse-grained molecular dynamics simulations of deformation in elastomers reinforced with a range of structured filler particles. Results provide new insights into the mechanistic origins of filler-induced toughening and the relationship between toughening and filler properties. Ultimately, these insights provide guidance towards the rational design of high-toughness elastomers with targeted mechanical properties.