Center for Sustainable Energy at Notre Dame


Ed Maginn


Carry out atomistic-based simulations to compute properties of materials (Monte Carlo, molecular dynamics, coarse-grained)

  • Phase equilibria (VLE, LLE, SLE, etc.)
  • Thermodynamic properties (heat capacity, density, expansivity, etc.)
  • Transport properties (viscosity, conductivity, diffusivity, mass transfer)
  • Insight (fluid structure, explain behavior, etc.)

Develop new simulation methods

  • Melting points
  • Advanced free energy calculations
  • Nonequilibrium molecular dynamics

Develop predictive force fields using ab initio simulations
Systems of interest

  • Liquids, crystalline materials, nanoporous materials

Current Energy Research

Ionic liquids

  • CO2 capture (DOE NETL with JFB, WFS, MJM)
  • Geothermal and absorptive cooling (DOE with JFB et al.)
  • Solar thermal/enhanced with nanoparticles (DOE with SRNL and USC)
  • Hypergolic fluids and electropropulsion (AFOSR with Hanscom AFB, UC Berkeley)
  • Structure and properties at electrode interfaces (Sandia NL)


  • Simulation of uranyl and other actinyl species (EFRC)

Method development

  • Expanded ensemble MC for solvation modeling
  • Melting point and polymorph stability prediction

Potential SEI Research

Looking for experimental collaborators who could use insights gained from molecular simulation
Types of experimental probes

  • "Bulk" properties (thermodynamic, transport properties)
  • "Molecular" properties (spectroscopy, single molecule imaging)

Potential areas (Cleaner fossil, safer nuclear)

  • H2/CO2 separation
    • Sorption and diffusion in nanoporous materials (MOFS, membranes)
  • Ionic conductivity in ILS
    • Mechanism of conduction
  • Behavior of confined ILS in separation applications (SILMS)
    • PFG NMR single-molecule probes of ILS confined in nanopores
    • Bulk sorption behavior
  • Ion exchange materials
    • Selectivity, rates (actinide separation/storage)