Computational Study of Mechanochemical Activation in Nanostructured Triblock Copolymers

TL;DR

This study uses molecular dynamics simulations to explore how network topology influences mechanochemical activation in nanostructured triblock copolymers, revealing the importance of polymer composition and chain conformation.

Contribution

It provides new insights into how network topology affects force-induced chemical reactions in triblock copolymers, guiding future experimental design.

Findings

Activation depends on polymer composition and chain conformation.

Higher stress needed in materials with more glassy blocks.

Tie chains connecting glassy domains are primary activation sites.

Abstract

Force-driven chemical reactions have emerged as an attractive platform for diverse applications in polymeric materials. However, the network topologies necessary for efficiently transducing macroscopic forces to the molecular scale are not well-understood. In this work, we use coarse-grained molecular dynamics simulations to investigate the impact of network topology on mechanochemical activation in a self-assembled triblock copolymers. We find that mechanochemical activation during tensile deformation depends strongly on both the polymer composition and chain conformation in these materials, with activation requiring higher stress in materials with a higher glassy block content, and most activation occurring in the tie chains connecting different glassy domains. Our work suggests that changes in the network topology significantly impact mechanochemical activation efficiencies in these materials, suggesting that this area will be a fruitful avenue for further experimental research.