Computational Study of Mechanochemical Activation in Nanostructured Triblock Copolymers

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 molecul...

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Bibliographic Details
Published inarXiv.org
Main Authors Huo, Zijian, Skala, Stephen J, Falck, Lavinia, Laaser, Jennifer E, Statt, Antonia
Format Paper
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 22.10.2021
Subjects
Block copolymers
Chemical reactions
Molecular conformation
Molecular dynamics
Network topologies
Self-assembly
Tensile deformation
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Summary: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.
ISSN:2331-8422