The Solubility of Nanoparticles in Block Copolymers

Polymer nanocomposites (PNCs) utilize nanoparticles (NPs) within polymer matrices to imbue them with modified properties, including enhanced mechanical, optical, electronic and transport properties. The property changes depend on NP size, polymer-particle interactions, and dispersion state. Even though past simulation studies have provided understanding on the equilibrium positions and configurations, the role of polymer architecture on the solubility of nanoparticles in block copolymers remains poorly understood. In this talk, we use coarse-grained, theoretically-informed Langevin dynamics (TILD) simulations to explore the excess chemical potential of spherical NPs via thermodynamic integration and the stability of NP uptake into the BCP matrix. Through a systemic variation of parameters (e.g., NP size, composition of the BCP, polymer architecture), we are able to tease out the factors that contribute to the free energy of dissolution of NPs, which will be useful for understanding and designing future PNCs.