Center for Sustainable Energy at Notre Dame

gezelter

Daniel Gezelter2

•Associate Professor of Chemistry and Biochemistry
•Director of Graduate Admissions
 258 Stepan Chemistry
 574-631-7595
 gezelter@nd.edu
 
http://chemistry.nd.edu/faculty/detail/gezelter/


 

Capabilities

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]

Water:

  • Ion pair separation in thermal gradients [RNEMD]

 

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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]