Molecular simulations study of assembly in solutions of block copolymers and nanoparticles

Hybrid materials composed of inorganic nanoparticles (NPs) and amphiphilic block copolymers (BCPs) combine desirable characteristics of both materials, and are useful in a broad range of applications such as biological cargo delivery, pollutant capture, chemical sensing, and separation/purification applications. In recent years, there has been growing interest in controllably changing solvent quality for the BCPs by mixing solvents and utilizing the effective solvophobicity of the BCP block(s) to tailor the assembled structure. In this talk, we will present our recent coarse-grained molecular dynamics (MD) simulations study of assembly in solutions of BCPs and NPs as a function of BCP composition and sequence, NP size and affinity to BCP blocks at varying solvophocity, both in bulk and near surfaces. We will describe how the above design parameters and bulk/surface conditions impact the solvophobicity needed for assembly, and then as a function of solvophobicity, the shape and size of assembled structures with and without NPs, NP uptake, and the spatial arrangement within the assembled structure.