Center for Sustainable Energy at Notre Dame


Daniel Gezelter2

•Associate Professor of Chemistry and Biochemistry
•Director of Graduate Admissions
 258 Stepan Chemistry



Theoretical and Computational Chemistry
Molecular Dynamics
Phase Transitions
Non-equilibrium Dynamics
Simulation Methodologies:

  • Fast electrostatics
  • Non-equilibrium MD
  • Langevin Dynamics, NPT-LD

Lipid Bilayers:

  • Molecular-scale modeling of lipid phase behavior

Water and Ice:

  • Thermodynamics of insect anti-freeze protein (AFP) binding to ice
  • Novel ice polymorphs
  • Ion migration in thermal gradients

Metals and Nanoparticles:

  • Models for metal-capping agent and metal-water interactions
  • Particle-to-solvent thermal transport
  • Alloying and de-alloying in bimetallics


Current Energy Research

Metals & Nanoparticles:

  • Pressure-induced metastable phase separation in Pd/Pt bimetallic particles [constant pressure Langevin hull, NEMD]


  • Ion pair separation in thermal gradients [RNEMD]





Potential SEI Research


  • Fluctuating density force fields for classical simulation of molecule-to-metal surface interactions [corrosion and catalysis]
  • Better water models for high temperature and pressure conditions [supercritical H2O reactors]
  • Reactive bond-order force fields [chemistry]