ABSTRACT: This talk will discuss the role of molecular simulations in designing new material architectures and functions from assembly of polymer-grafted nanoparticles and DNA origami nanostructures. First, I will show how simulations have played an instrumental role in the development of a new strategy for assembling nanoparticles into unique higher-order structures. The approach harnesses the competition between interparticle interactions and interfacial interactions arising from a fluid-fluid interface to assemble nanoparticles into tunable clusters, strings, networks, superlattices, and perforated structures. These material architectures could have possible applications in plasmonic, optics, membranes, and catalysis, where control over particle orientation and spatial arrangement is critical for function. Second, I will show how simulations can also play a role in assembling higher-order arrays of dynamic DNA nanostructures to achieve novel functions. Specifically, I will talk about self-assembly of 1D arrays of DNA origami paddles that can communicate signals mechanically along the array and the assembly of 2D arrays of interacting DNA rotors that can undergo order-disorder transitions akin to, and beyond, the Icing lattice. Such systems capable of exhibiting complex collective behavior could be harnessed for applications in sensing, soft robotics, photonics, and energy harvesting.

BIO: Gaurav Arya is a Professor of Mechanical Engineering and Material Science, Biomedical Engineering, and Chemistry at Duke University. He earned his B.Tech. degree in Chemical Engineering from IIT Bombay in 1998, and Ph.D. degree, also in Chemical Engineering, from the University of Notre Dame in 2003. He then carried out postdoctoral research at Princeton University and New York University. Professor Arya’s research focuses on molecular-scale modeling of biological and soft materials. Specifically, he uses simulations, often combined with theory or machine learning, to predict material properties and gain molecular-level understanding of material behavior, with the overarching aim of discovering new phenomena and developing new materials. His current research falls within the themes of nanoparticle-polymer composites, DNA nanotechnology, and DNA translocation motors, and is supported by grants from NSF, DOE, and NIH. His group has published over 100 peer-reviewed articles and 2 book chapters.