Tailored assembly of amphiphilic copolymers and nanoparticles into micelles with desirable shapes, sizes and composition is useful when designing materials for targeted delivery in biological and environmental cleanup applications. Molecular simulations play a valuable role in guiding synthesis of the copolymers and choice of nanoparticle/polymer chemistry to direct assembly to the desired state. In this work, we use coarse-grained molecular simulations to study how varying amphiphilic copolymer composition and architectures (diblock vs. triblock, symmetric vs assymetric composition, linear vs. bottle brush) impact assembly of the polymers with nanoparticles of varying size and affinity to each monomer type. For this large design space, we characterize the observed micelle/assembled cluster shape (spherical vs. worm-like), cluster size distribution, composition of the cluster (e.g. nanoparticle partitioning to core vs. corona vs. interfaces) and the thermodynamics (e.g. transition from disordered to assembled state).

Molecular simulation study of amphiphilic copolymers and nanoparticles: Effect of copolymer architecture on assembled structure and thermodynamics

254th National Meeting (2017)

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