Achieving the controlled synthesis of colloidal nanomaterials with selected shapes and sizes is an important goal for a variety of applications that can exploit their unique properties. In the past decade, a number of promising solution-phase synthesis techniques have been developed to fabricate various nanostructures. A deep, fundamental understanding of the phenomena that promote selective growth and assembly in these syntheses would enable tight control of nanostructure morphologies in next-generation techniques. In our work, we have been applying approaches ranging from first-principles to coarse-grained meso-scale simulations to understand the physics of nanoscale assembly. I will discuss three aspects of selective nanomaterials assembly: how electrostatic forces between colloidal nanocrystals promote selective aggregation, how solvent-mediated forces promote one-dimensional assembly, and first-principles calculations of the selective binding of capping agents to metal nanocrystals.
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