Center for Sustainable Energy at Notre Dame

stadtherr

Mark Stadtherr2

Capabilities

Reliable computing

  • Modeling complex physical phenomena (macroscopic to molecular through nonlinear algebraic equation sand ODEs (initial value problems). Especially interested when:
    • uncertainty in model parameters/initial conditions
    • uncertainty characterized by (imprecise) probability distribution
    • identifying global minima (or maxima) within algebraic and dynamic contraints is required

Molecular Thermodynamic Models of Mixtures

  • Apply molecular thermodynamics to develop models for of phase behavior and physical properties
  • Excess Gibbs energy models (activity coefficient models)
  • Equation-of-state models

Current Energy Research

Molecular Thermodynamic Models of Mixtures Involving Ionic Liquids

  • Prediction of phase behavior and physical properties of ILs and mixtures
  • Excess Gibbs energy models (activity coefficient models)
    • Liquid-liquid equalibrium (LLE) at low pressure
    • NRTL, electrolyte-NRTL, UNIQUAC, UNIFAC, etc.
    • Symmetric vs. asymmetric models
    • Extraction of organics (e.g., biofuels) from dilute aqueous solution
  • Equation-of-state models
    • Gas solubilities in ILs
    • LLE at moderate/high pressure
    • Cubic EOS, statistically associating fluid theory (SAFT)
    • Absorption refrigeration
  • Parameter estimation requires reliable computing
  • Computation of phase behavior requires reliable computing

Potential SEI Research

Thermodynamic modeling/Phase behavior calculations

  • CO2 capture
  • Gas solubilities
  • Enthalpies
  • Solid-fluid equalibrium
  • Actinide separations

Process modeling

  • Dynamics and operability
  • Global sensitivities
  • Safety: Regions of parameter space that result in safe operation
  • Quality control: Regions of parameter space that result in on-spec product
  • CO2 capture
  • Actinide separations