Simulations of Failure in Mechanically Active Triblock Copolymers

Mechanochemically active materials have emerged as an attractive platform for diverse applications in polymeric materials, including strain sensing, chemical catalysis, and self-healing properties. Understanding how bulk forces are transmitted on the molecular level is vital in the field of mechanochemistry in order to develop materials with targeted mechanochemical properties. Triblock ABA copolymers offer an attractive platform for controlling mechanochemical activation via their nanostructure. We have previously shown, through molecular dynamic simulations, that the mechanical activation in these systems is highly dependent both on the chain configuration and the morphology. However, the model we used did not exhibit brittle failure mechanisms as seen in experiments of the same material. To address the shortcoming of the model, we have introduced a modified Lennard-Jones potential into the previously used coarse-grained model with force-sensitive mechanophore units. By measuring activation and chain conformations, we aim to determine the mechanophore activation and materials response to different microscopic failure mechanisms.