Computational Study of Mechanochemical Activation in Nanostructured Triblock Copolymers

Designing polymeric materials with targeted mechanochemical responses has attracted great attention in the field of mechanochemistry; however, understanding how these materials respond to external force at the molecular level remains a significant challenge. In this work, we use molecular dynamics simulations to investigate mechanical activation in ABA triblock copolymers. We extend a classical coarse-grained polymer model to include a force-sensitive unit, or mechanophore, at the center of the rubbery region, and we vary the length of the glassy domain to obtain different well-defined nanostructured triblock copolymer morphologies. By monitoring the activation of the mechanophore under strain, we aim to understand the relationship between local activation and chain conformations in the microphase-separated triblock copolymers. We find that the activation of the force-sensitive unit is strongly dependent on the morphology of these materials, as well as on the individual chain conformations. We anticipate this finding will guide the design of force-responsive materials with precisely targeted mechanochemical activation profiles.