Multi-Scale Simulations of the Growth and Assembly of Colloidal Nanoscale Materials

Kristen Fichthorn
Pennsylvania State University

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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