Simulations of complex materials across multiple length scales

Abstract

A variety of physical phenomena involve multiple length and time scales. Some interesting examples of multiple-scale phenomena are: (a) the mechanical behavior of crystals and in particular the interplay of chemistry and mechanical stress in determining the macroscopic brittle or ductile response of solids; (b) the molecular-scale forces at interfaces and their effect in macroscopic phenomena like wetting and friction; (c) the alteration of the structure and electronic properties of macromolecular systems due to external forces, as in stretched DNA nanowires or carbon nanotubes. In these complex physical systems, the changes in bonding and atomic configurations at the microscopic, atomic level have profound effects on the macroscopic properties, be they of mechanical or electrical nature. Linking the processes at the two extremes of the length scale spectrum is the only means of achieving a deeper understanding of these phenomena and, ultimately, of being able to control them. While methodologies for describing the physics at a single scale are well developed in many fields of physics, chemistry or engineering, methodologies that couple scales remain a challenge, both from the conceptual point as well as from the computational point. In this presentation I will discuss the development of methodologies for simulations across disparate length scales with the aim of obtaining a detailed description of complex phenomena of the type described above. I will also present illustrative examples, including hydrogen embrittlement of metals, DNA conductivity and translocation through nanopores, and affecting the wettability of surfaces by surface chemical modification.