Our research applies statistical mechanics to the molecular dynamics involved in the manipulation and transport of matter and energy. Our work informs the tailored design of atom- and energy-efficient syntheses of dynamic nanostructured materials and complex biological matter. We are especially interested in characterizing, understanding, and controlling processes far from thermodynamic equilibrium.
Helen Cuiyun Zhao - Chemistry
Shane Flynn - Chemistry and Biology
Casey Moore - Physics
Phenomena occurring far from thermodynamic equilibrium redistribute and manipulate energy. They are ubiquitous in our everyday experience, from the processes underlying the operation of living systems to those responsible for weather and climate. Matter driven out of equilibrium has evolving properties, structures, and patterns different from those found under equilibrium conditions. In the laboratory this fact is being exploited: for example, matter is manipulated at the molecular and supramolecular level to create structures and materials, impacting nanoscience, engineering, and technology. However, fundamental advances have been hindered by the lack of general, unifying principles and absence of a microscopic theory for processes arbitrarily far from equilibrium.
We are working towards these general, unifying principles and a microscopic theory for nonequilibrium processes. Our research develops theories and computer simulation methods, in part, to determine the efficiency and limitations of energy transport. We perform, develop, and apply physics-based models of molecules and numerical analysis techniques to simulate, evaluate, and solve problems. Technically, our research is in the field of theoretical and computational chemistry, but it makes use of computer science and mathematics, and draws inspiration from biology.
A primary aim of our research is to predict experimental results for a diverse range of energetically driven nanoscale systems, from photo-switchable and dynamically aggregating nanoparticles to single, vibrationally excited molecules. Another goal is a microscopic theory of nonequilibrium processes, which will determine the maximum useful work small systems can perform while out of equilibrium. With new understanding of the energy dissipated or "wasted" by nanoscale devices and molecules, these systems will be subject to more informed design and control. Harnessing dissipated energy will then lead to new synthetic routes to dynamic nanostructured materials and complex biological matter.
1. Cutting edge theoretical and computational methods; 2. our own massively parallel and efficient computer codes that execute on graphics processors and simulate molecular dynamics; 3. the ability to change quickly between, and solve problems at, the interface of several scientific fields; 4. a diverse set of fascinating problems.