George Schatz of Northwestern University is supported by an award from the Theoretical and Computational Chemistry program within the Division of Chemistry to study self-assembly processes for a variety of multifunctional nanomaterials in a variety of chemical processes using theoretical methods that include quantum mechanics, empirical potential models (both atomistic and coarse-grained), molecular dynamics, and statistical mechanical modeling based on kinetic Monte Carlo and configuration-biased Monte Carlo methods. The self assembly processes of interest include problems in mechanically induced self assembly, the formation of chemisorbed aryl, alkane and DNA thiolates on gold nanoparticles, and amphiphile self-assembly to make micelles and fibers.
In terms of broader impacts, the PI is actively involved in a wide range of activities to communicate this program of research and the excitement of nano-science to broader audiences and to train students in the theoretical methods used in computational nanoscience. Selected projects from this research program have been incorporated into general chemistry labs and lectures that are given to hundreds of students at Northwestern each year. Some of the software is being developed into user-friendly software at www.nanohub.org, which is a site that provides a graphics front-end, and gridcomputing backend capabilities.
