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Simulation & Theory

Simulation and theory are used extensively by chemical engineers to understand the properties of materials, to optimize and design new processes and systems, and to discover and understand new fundamental physical phenomena. Driven by rapid advances in hardware, software, and analysis tools, computational simulation and theory are changing the way science and engineering are done. Researchers in Notre Dame's Computational Molecular Science and Engineering Laboratory use advanced electronic structure calculations to probe reactivity of catalytic surfaces. These simulations are also used in conjunction with classical molecular dynamics and Monte Carlo simulations to understand and predict macroscopic properties of materials given only the chemical composition and structure as input. Advanced optimization methods are developed and applied to systems ranging from process modeling to financial systems analysis.

Hsueh-Chia Chang

Hsueh-Chia Chang

Bayer Professor

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Research Areas

  • Microfluidics
  • Electrokinetics
  • Biosensing
  • Plasmonics
Davide Hill

Davide Hill

Associate Professor

Research Areas

  • Polymer Physics
  • Polymeric and Low Molecular Weight Liquid Crystals
  • Particles dispersions in structured fluids
  • Adhesive and cohesive failure of polymer melts
Jeffrey Kantor

Jeffrey Kantor

Professor

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Research Areas

  • Integration of Quantitative Finance and Control Theory for Process Operations
Edward Maginn

Edward Maginn

Dorini Family Professor of Energy Studies and Department Chair

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Research Areas

  • Molecular modeling
  • Ionic liquids
  • Actinides
  • Thermodynamics
Mark  McCready

Mark McCready

Professor

Research Areas

  • Multiphase flows
  • Ionic liquid technologies
  • Nucleation and phase change

William Schneider

William Schneider

Professor and Director of Graduate Studies

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Research Areas

  • Density functional theory, applied to
  • Heterogeneous catalysis
  • Ionic liquids
  • Molecular design
Mark Stadtherr

Mark Stadtherr

Keating-Crawford Professor

Professor Emeritus

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Research Areas

  • Modeling and computation
  • energy and sustainability
  • Global optimization
  • Ionic Liquids
William Strieder

William Strieder

Professor Emeritus

Research Areas

  • Thermodynamics of equilibrium and irreversible processes
  • Heat and mass transport in porous media
  • Interfacial phenomena
  • Chemical engineering reaction systems
  • Kinetic theory and applied mathematics.

Whitmer

Jonathan K. Whitmer

Assistant Professor

Research Areas

  • Computational Simulation