Coarse-Grained Simulations of Rod-Coil-Rod Block Copolymers in a Coil-Selective Solvent
POSTER
Abstract
The self-assembly of amphiphilic polymers provides a versatile method for designing nanostructured materials. In this work, we use dissipative particle dynamics (DPD) to investigate the self-assembly of rod-coil-rod copolymers in a coil-selective solvent, focusing on the effects of polymer composition, concentration, and segment flexibility. Our simulations reveal that at low rod compositions, copolymers form micelles at low concentrations and transition to networks as concentration increases. Higher rod compositions lead to cylindrical micelles and membrane structures. We also find that segment flexibility suppresses tactoid formation and promotes more relaxed networks. Notably, the rigidity of the rod segments promotes bridging chains at smaller concentrations, potentially enhancing mechanical and optical properties of physical gels generated by these block copolymers.
*This research was funded in part by a grant from The Welch Foundation to AR-H (Grant No. AX- 2119-20220331). CT acknowledges support through the Klesse Chemical Engineering PhD Fellowship. We gratefully acknowledge the computing resources provided at ARC, a high-performance computing cluster operated by the Office of Information Technology at UTSA. The authors are also grateful for valuable computing resources provided by the Texas Advanced Computing Center (TACC) at The University of Texas at Austin.
Presenters
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Chiraz Toujani
- University of Texas at San Antonio