Nanocomposites are mixed materials in which at least one of the components has dimensions on the length scale of nanometers. They offer the possibility of combining the desirable properties of each of the constituents. Nanocomposite materials have been fabricated for a variety of applications in opto-electronics, electronics, intracellular manipulation, electrolytes in batteries, coatings, gas separation, etc. We are developing new, multi-scale methodologies for the calculation, leading to optimization and control, of the bulk dielectric and optical properties of these materials.
Self-assembly is at the root of a broad array of biochemical processes, and also of the bottom-up approach to nanotechnology. In nanotechnology, the idea is to design particles which interact and come together in specific predetermined ways, to produce the desired self-assembled complex or device. Our studies span fundamental principles of self-assembly, design of functional materials from organic-inorganic assemblies, and industrial applications in atomic layer deposition processes.
In an attempt to elucidate the complex interactions leading to biomolecular assemblies, we are developing methodologies capable of describing the structural outcomes of the self-assembly process. Accelerated sampling techniques are particularly important when the host biomolecule is flexible, undergoing adaptations to the binding process, whereas bulky ligands, such as new peptidomimetic therapeutic agents, also add complexity to the potential energy surface sampled by the complex.