Computational Assembly Science & Engineering of Nanoparticle Superlattices

S. Glotzer
University of Michigan, US

Keywords: nanoparticles, superlattices, assembly


Nanoparticle assemblies are key to obtaining new materials structures for applications ranging from transformation optics to energy. With a nearly infinite design space, computer simulations are providing critical guidance to experiments, allowing rapid and reliable predictions of phase diagrams and assembly pathways relating particle shape and interactions to stable and metastable structures. In this talk we discuss the state-of-the-art in computational assembly science and engineering of complex structures formed from nanoparticles. We show how high throughput simulation has led to recent breakthroughs in understanding the competition between enthalpic and entropic forces in self assembly at the nanoscale. We discuss how manycore computing via graphics processors is turning a previously compute-limited problem into a ''big data'' problem, and the challenges and opportunities that present.