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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

Office: 118B Cushing Hall
Phone: 574.631.5697
Email: hchang@nd.edu

Lab: 218, 304, 317, 321, 329 Stinson-Remick

Website

Research Areas

  • Microfluidics
  • Electrokinetics
  • Biosensing
  • Plasmonics
Davide Hill

Davide Hill

Associate Professor

Office: 173 Fitzpatrick Hall
Phone: 574.631.8487
Email: hill.1@nd.edu

Lab: A68 Fitzpatrick Hall

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

Office: 176 Fitzpatrick Hall
Phone: 574.631.5797
Email: kantor.1@nd.edu

Lab: B-2 Fitzpatrick

Website

 

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

Office: 182 Fitzpatrick Hall
Phone: 574.631.5687
Email: ed@nd.edu

Lab: 150 Fitzpatrick Hall, COMSEL

Website

Research Areas

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

Mark McCready

Professor

Office: 182 Fitzpatrick Hall
Phone: 574.631.7146
Email: mjm@nd.edu

Lab: 120-121 Stinson Remick

Research Areas

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

William Schneider

Professor

Office: 123B Cushing Hall
Phone: 574.631.8754
Email: wschneider@nd.edu

Lab: 150 Fitzpatrick Hall, COMSEL

Website

Research Areas

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

Mark Stadtherr

Keating-Crawford Professor

Office: 118A Cushing Hall
Phone: 574.631.9318
Email: markst@nd.edu

Lab: 324 Cushing Hall, 150 Fitzpatrick

Website

Research Areas

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

William Strieder

Professor Emeritus

Office: 174 Fitzpatrick Hall
Phone: 574.631.5648
Email: william.c.strieder.1@nd.edu

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.