Using self-assembly to make functional materials: Computational perspectives

Presented by George Schatz


Self-assembly of amphiphilic molecules provides a way to make nanoscale (and larger) supramolecular structures including micelles, ribbons, sheets and aggregates that are important in biomedical applications. Soft materials composed of crystalline superlattices of nanoparticles can be fabricated using DNA, RNA and similar molecules to act as linkers of the nanoparticles. This talk describes computational methods that can be used to model the assembly of these materials and to determine the chemical and optical properties of the assembled structures. Emphasis will be placed on the use of theory to guide and interpret experiment, and to optimize structure and function.