Designing Carbon-Based Nanotechnology on a Supercomputer

The continuous reduction of device sizes, which is rapidly approaching the atomic level, calls for new approaches to design and test future building blocks of Nanotechnology. Supercomputers are rapidly becoming the most powerful tool to interpret what happens on the nanometer scale. In nanotubes, the large phonon mean-free path, a consequence of atomic-scale perfection and quasi one-dimensional structure, leads to an extremely high thermal conductivity. In nanostructures that form during a hierarchical self-assembly process, even defects may play a different, often helpful role. Utilizing defect engineering, scrolls may be efficiently transformed to multi-wall nanotubes, and adjacent nanotubes may fuse to form Y-junctions. Fullerenes may enter nanotubes to form peapods and, once encapsulated, fuse to nanocapsules. The presentation will show, some of these challenging problems can be most efficiently addressed in simulations on recently available massively parallel supercomputer