Presenter
Abstract
It has long been a dream to engineer synthetic materials from molecular building blocks with specific function, including enzymatic activity, display of antigens for vaccination, and artificial photosynthesis for energy conversion. The discovery of such nanomaterials, however, is often left to chance, and meeting a specific design target involves costly trial and error. Computational guidance in the process could accelerate discovery of novel materials with medical or scientific applications and could generate fundamental understanding of self-assembly pathways. The speaker will (1) give an overview of the challenges that simulators face in trying to predict structures formed by complex molecules, (2) discuss how such simulations are often of limited help to the experimentalist, and (3) offer examples of progress being made based on hardware and software developments and on research carried out on the Titan and Summit supercomputers.
About the Speaker:
Dr. Jens Glaser is an assistant research scientist in the Department of Chemical Engineering at the University of Michigan. His research interests include high-performance computing on GPUs and design of simulation algorithms, with the goal to understand self-assembly phenomena in soft matter systems.