Colloidal nanocrystals offer a rich platform to design materials with many applications, from catalysis and drug delivery to electronics. These colloids are composed by a hard-core material surrounded by a soft, organic component. Experiments have shown that the collective dynamics of these nanocrystals can give place to self-assembled complex lattices. However, a complete description of the phase behavior of these materials is still lacking. In this work, we use a simple representation of a colloidal nanocrystal, and performed extensive Molecular Dynamics simulations to elucidate the phase behavior of this model as experimentally-relevant parameters are varied. Our calculations found a rich repertoire of possible equilibrium colloidal arrangements: hexagonal, rhomboid, honeycomb, stripe phases, quasicrystals, and hierarchical self-assembled structures. Our results highlight the important role of the size of the soft shell on the equilibrium self-assembly. We use this model to represent thermo-responsive soft shells, and explore the far-from-equilibrium self-assembly in response to time-varying external temperature conditions.

Computational modeling of colloidal nanocrystals: Equilibrium and far-from-equilibrium self-assembly

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.