(6fr) First-Principles-Based Multiscale Modeling of Functional Nanomaterials

The past several decades have witnessed major advances in the fields of electrochemistry, heterogeneous catalysis and materials science due to the development of experimental and theoretical tools capable of elucidating the atomic-scale structures and processes underlying macroscopic phenomena. This atomic-scale knowledge has proven invaluable in the development of functional molecules and materials for myriads of diverse technological applications, and is indispensible in obtaining a fundamental understanding of the physical processes these technologies harness. Nevertheless an atomic level understanding for all but the simplest model systems remains elusive due to the complexity of most real world systems.

First-principles-based multiscale modeling provides a powerful tool for overcoming this difficulty by using derived methods to extend the powerful lens on the atomic-scale offered by modern ab initio computational methods to achieve descriptions of phenomena, whose description requires time and length scales well in excess of the practical limitations of ab intio methods. My research involves the development of these derived methods (e.g. reactive force fields, kinetic Monte Carlo) and their application to elucidate complex systems and phenomena in electrochemistry, catalysis and materials science. In doing so we aim at extending our fundamental understanding of nature to increasingly complex systems and enabling the rational design of novel functional molecules and materials.