Using Field Theoretic Simulations to Study the Thermodynamics of Core-Shell Bottlebrush Copolymers Nanocomposites

Polymer nanocomposites (PNCs), polymer based systems imbued with property modifying nanoparticles, ranging from enhanced mechanical stiffness and improved electron transport to enhanced thermal conductivity, are of great interest in a wide range of applications. The characteristics of PNCs can be tailored via nanoparticles design (composition, radius, shape, etc.) and polymer matrix design (architecture, composition, molecular weight, etc.). Novel architectures like core-shell bottlebrush copolymers (csBBs), a class of polymers with long backbone and short diblock chains, are of particular interest for PNC design due to their low entanglement density and large equilibrium grain sizes. In this work, we combine thermodynamic integration with theoretically-informed Langevin dynamics (TILD), a field-theoretic simulation technique, to investigate the solubility of nanoparticles in block copolymers with varied architectures. We examine how the system features (NP particle size, polymer architecture, degree of polymerization) affect the excess chemical potential and solubility of the nanoparticles. Our results provide a foundation for understanding the effect of polymer architecture on PNCs.