J. Daniel Gezelter

Research Interests

Research in the Gezelter group involves theoretical and computational studies of the dynamics of complex, condensed-matter systems. Some areas of particular interest include: enantiomeric separation using fluid flow, dynamics at ice-water interfaces, and the mechanism of thermal transport. The group simulates ligand-capped metallic nanoparticles in liquid environments, ice-water interfaces, and metal surfaces that are partially oxidized.

The major goal is to arrive at simple models that can explain the unexpected and emergent behavior of these systems. A second, but equally important goal is to develop and test novel theoretical methods that will advance computer simulation as a tool for research in the chemical sciences.

Because we study complex systems, we rely on analytical tools from statistical mechanics as well as state-of-the-art computer simulations. A large component of the research in the group is the development of efficient algorithms to perform molecular dynamics simulations and to obtain useful information from them. We are particularly interested in new methods for computing electrostatic interactions and for performing non-equilibrium simulations.