(364d) Molecular Simulations Study of Solvophobicity Effects on Assembled Structure in Solutions of Amphiphilic Block Copolymers and Nanoparticles

Hybrid materials composed of inorganic nanoparticles (NPs) and amphiphilic block copolymers (BCPs) combine technologically desirable characteristics of both inorganic nanoparticles and the rich phase behavior of block copolymers, and have found uses in biological or non-biological cargo delivery, imaging contrast agents, pollutant capture, chemical sensing, and separation/purification applications. In recent years, there has been growing interest in mixing solvents and utilizing the effective solvophobicity of the BCP block(s) to tailor the assembled structure of the NP-BCP hybrid materials, namely the size and shape, composition, and spatial arrangement of the components. In this talk, we will present a comprehensive coarse-grained molecular dynamics (MD) simulations study explaining the impact of varying solvophobicity on assembly of amphiphilic BCP and NP as a function of BCP compositions and sequence and NP affinity to either or both block(s) of BCP. We quantify the effective solvophobicity needed for assembly/micellization, and then as a function of varying solvophobicity quantify and visualize the shape and size of assembled structures with and without NPs, amount of NP uptake and the spatial arrangement of the NPs in the assembled NP-BCP structure.