Cornelius Vanderbilt Professor of Engineering
Professor of Chemical and Biomolecular Engineering
The focus of our research is the use of molecular modeling tools to understand and predict the thermodynamic and transport properties of complex fluids, nanomaterials, and biological systems. These tools include atomistic and coarse-grained molecular dynamics and Monte Carlo simulations as well as molecular theory.
Current projects include:
Lipid Self-Assembly Molecular simulation is the ideal tool with which to provide insight into the self-assembly processes of biological systems. In particular we are interested in skin lipids and understanding how and why these molecules assemble into the structures observed through microscopy and biophysical measurements. If we can elucidate the role of normal and abnormal lipid composition on lipid organization and, in turn, on skin barrier function, then we have a molecular basis for breaching the barrier in a controlled manner to deliver drugs more effectively across the skin and for developing treatment strategies to restore barrier function in diseased skin.
Nanoscale Tribology The cost of friction and wear in the U.S. is estimated to be 6% of the gross national product, or more than $800B per year. Fundamentally the phenomena of friction, wear, and the methodology to overcome them, lubrication – collectively known as tribology – involve molecular mechanisms occurring on a nanometer scale, and hence understanding tribological behavior on this scale is critical to developing new technologies for reducing wear due to friction. Novel and improved methods to protect solid surfaces from wear are becoming increasingly important as device components shrink and the distances between moving surfaces reduce; examples include hard disk drives, microelectromechanical systems (MEMS), and nanoelectromechanical systems (NEMS).Molecular Thermodynamics The ability to accurately predict the thermodynamic properties of fluids is central to chemical product and process design. Our work focuses on the development and application of molecular based theory to determine the thermodynamic properties and phase behavior of a wide range of fluids such as hydrocarbons, polymers, ionic liquids and electrolytes.