Assembly of Amphiphilic Block Copolymers and Nanoparticles in Solution: Coarse-Grained Molecular Simulation Study

DJ Beltran-Villegas and A Jayaraman, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 63, 2351-2367 (2018).

DOI: 10.1021/acs.jced.7b00925

Controlled assembly of amphiphilic block copolymers (BCPs) and inorganic nanoparticles (NPs) into hybrid materials is desirable for a broad range of applications such as biological or nonbiological cargo delivery, imaging contrast agents, pollutant capture, chemical sensing, and separation/purification applications. There has been growing interest in changing solvent quality for BCPs by mixing solvents and utilizing the effective solvophobicity of the BCP block(s) to tailor the assembled structure, namely the size and shape, composition, and spatial arrangement of the components in the NP-BCP hybrid assemblies. In this work, we present a comprehensive coarse grained molecular dynamics (MD) simulations study exploring the impact of varying solvophobicity on assembly of amphiphilic BCP and NP as a function of BCP composition and sequence and NP affinity to either or both block(s) of BCP. We quantify the solvophobicity marking the transition from disassembled solution to assembled state (e.g., micelles). We also quantify and visualize, as a function of varying solvophobicity, the shape and size of assembled structures with and without NPs, the amount of NP uptake, and the spatial arrangement of the NPs in the assembled NP BCP structure.

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