Research Program in the Modeling of Complex Materials

Our research is focused on theoretical and computational modeling of materials with particular interest in understanding mechanisms that control epitaxial growth and morphological evolution, friction and adhesion, and chemical reactivity of nanostructured surfaces and nanoparticles. Very recently we have also ventured into developing the tools for understanding and modeling the properties of such biomaterials as peptides and proteins. The importance of this field is both technological (thin-film growth, nanotechnology for drug delivery, novel materials, catalysis, corrosion, lubrication, etc.) and fundamental. It raises questions about the nature of the bonding between atoms and molecules in regions of low symmetry and complex local environment and of how this bonding is affected by the electronic structure, microscopic geometry, atomic coordination and elemental characteristics of the atoms and molecules comprising various systems. In addressing these and related questions about the electronic structure, a distinct and important aspect of our work is also to probe the temperature dependencies of the properties, as accurately as feasible, so as to understand the behavior in laboratory environments. To achieve this our goal is to develop the framework for multi-scale modeling of materials in which comprehensive understanding developed at the atomic scale provides input parameters and physical insights for further examination of systems at larger length- and time-scale (in the mesoscopic range). Such studies have considerable predictive power and are expected provide the knowledge base necessary for tailoring functional materials by design.