Daniel Gezelter

Research

Research in the Gezelter group involves theoretical and computational studies of the dynamics of complex, condensed-matter systems. The mechanisms of heat and mass transport at complex interfaces is of particular interest. The structural changes of catalytic metal surfaces under exposure to reaction conditions is one specific energy-related application of our research. 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.

Research Interests

Catalysis, Complex Interfaces, Computational Chemistry, Molecular Dynamics, Simulations, Statistical Mechanics, Energy Conversion and Efficiency

Relevant Energy Publications

1. Neidhart, Suzanne M., and J. Daniel Gezelter. "Thermal conductivity of gold–phenylethanethiol (Au144PET60) nanoarrays: A molecular dynamics study." The Journal of Physical Chemistry C 124, no. 5 (2020): 3389-3395.
2. Bhattarai, Hemanta, Kathie E. Newman, and J. Daniel Gezelter. "Polarizable potentials for metals: The density readjusting embedded atom method (DR-EAM)." Physical Review B 99, no. 9 (2019): 094106.
3. Neidhart, Suzanne M., and J. Daniel Gezelter. "Thermal transport is influenced by nanoparticle morphology: A molecular dynamics study." The Journal of Physical Chemistry C 122, no. 2 (2018): 1430-1436.
4. Michalka, Joseph R., Andrew P. Latham, and J. Daniel Gezelter. "CO-induced restructuring on stepped Pt surfaces: a molecular dynamics study." The Journal of Physical Chemistry C 120, no. 32 (2016): 18180-18190.
5. Hannah, Daniel C., J. Daniel Gezelter, Richard D. Schaller, and George C. Schatz. "Reverse non-equilibrium molecular dynamics demonstrate that surface passivation controls thermal transport at semiconductor–solvent interfaces." ACS nano 9, no. 6 (2015): 6278-6287.