George Schatz of Northwestern University is supported by an award from the Theoretical and Computational Chemistry program for research on the development of theoretical methods and software for modeling of templated self-assembly in soft-matter structures, especially ordered structures at surfaces. The theoretical methods that are being developed are applicable to self-assembly over a wide range of length and time scales. Some of the methods have multiscale capabilities (meaning that different length scales are directly coupled in one program), while others involve a hierarchy of approaches that sequentially treat different lengths and sizes. The project emphasizes the development of mixed molecular dynamics/continuum mechanics methods that enable parts of the system to be described with bead (or site) models, while other parts are based on continuum elastic theory. Lattice-based Monte Carlo methods are also being developed that allow the description of diffusive processes (with kinetic Monte Carlo) of some components of a mixture in the presence of equilibrium concentrations (described using grand canonical Monte Carlo) of the other components. The work is having a broader impact on the field of nano science.
