Abstract

The goal of simulation and modeling studies is to provide insight into important systems of scientific and technological interest. Today, approaching such problems involves treating accurately complex heterogeneous interfaces at the nanoscale. The novel mathematical physics methods and parallel algorithms underlying the study of nanostructures are briefly given followed by applications to challenges across engineering, physics, and biophysics. In particular, models of carbon-based transparent electrodes for use in thin film solar cells are described showing how expensive oxide materials effectively may be replaced. A new approach to DNA sequencing is discussed and a novel understanding of how the conformational properties of small fragments of the HIV glycoprotein gp41 are affected by each other and their environment is presented. Throughout the lecture, the importance of synergistic interactions between theory, simulation and experiment to generate new scientific insights and technological innovation is stressed.