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Edward Maginn

Edward Maginn

Dorini Family Professor of Energy Studies and Department Chair

Department of Chemical and Biomolecular Engineering

Dorini Family Professor of Energy Studies and Chair of the Department of Chemical and Biomolecular Engineering
College of Engineering


Phone: 574-631-5687

Office: 182A Fitzpatrick Hall


Ph.D, University of California, Berkeley, 1995

B.S., Chemical Engineering, Iowa State University, 1987


Engineer, Procter and Gamble (1987-1990)
Assistant Professor, University of Notre Dame (1995-2000)
Associate Professor, University of Notre Dame (2000-2005)
Professor, University of Notre Dame (2005-present)
Associate Dean for Academic Programs, Notre Dame Graduate School (2009-2012)
Chair, Department of Chemical and Biomolecular Engineering (2012-present)
Dorini Family Professor of Energy Studies (2013-present)

Professional Activities

Trustee, Computer Aids for Chemical Engineering (CAChE) Corporation, 2009-present.
Co-founder and scientific advisor, Ionic Research Technologies, LLC
Editorial Advisory Board, Journal of Physical Chemistry (2013-present)
Editorial Board, Fluid Phase Equilibria (2005-present)
Liason Director, Computational Molecular Science and Engineering Forum of AIChE (2007-2009)
Proposal Review Committee, Oak Ridge National Laboratory Center for Nanophase Materials Sciences (2006-present)
Conference Chair, Foundations of Molecular Modeling and Simulation international conference (2012)
Conference Chair, 2nd International Conference on Ionic Liquids in Separation and Purification Technology, Toronto, Canada (2014)


  1. Yong Zhang and Edward J. Maginn, “Molecular Dynamics Study of the Effect of Alkyl Chain Length on Melting Points of [CnMIM][PF6] Ionic Liquids”, Physical Chemistry Chemical Physics, 2014, 16, 13489-13499.
  2. Eric D. Hazelbaker, Samir Budhathoki, Han Wang, Jindal K. Shah, Edward J. Maginn and Sergey Vasenkov, “Relationship between Diffusion and Chemical Exchange in Mixtures of Carbon Dioxide and an Amine-Functionalized Ionic Liquid by High Field NMR and Kinetic Monte Carlo Simulations”, Journal of Physical Chemistry Letters, 2014, 5, 1766-1770.
  3. Cassiano G. Aimoli, Edward J. Maginn, and Charlles R. A. Abreu, “Transport Properties of Carbon Dioxide and Methane from Molecular Dynamics Simulations”, Journal of Chemical Physics, 2014, 141, 134101.
  4. Ramesh Singh, Eliseo Marin-Rimoldi, and Edward J. Maginn, “A Monte Carlo Simulation Study to Predict the Solubility of Carbon Dioxide, Hydrogen, and their Mixture in the Ionic Liquids 1-Alkyl-3-methylimidazolium bis(trifluoromethanesulfonyl)amide ([Cnmim+][Tf2N-], n=2,6)”, Industrial & Engineering Chemistry Research, 2015, 54, 4385-4395.
  5. Benjamin D. Prince, Pavithra Tiruppathi, Raymond J. Bemish, Yu-Hui Chiu, and Edward J. Maginn, “Molecular Dynamics Simulations of 1-Ethyl-3-methylimidazolium Bis[(trifluoromethyl)sulfonyl]imide Clusters and Nanodrops”, Journal of Physical Chemistry A, 2015, 119, 352-368.
  6. Yong Zhang and Edward J. Maginn, “Direct Correlation between Ionic Liquid Transport Properties and Ion Pair Lifetimes: A Molecular Dynamics Study”, Journal of Physical Chemistry Letters, 2015, 6, 700-705.
  7. Amir Vahid and Edward J. Maginn, “Monte Carlo Simulation and SAFT Modeling Study of the Solvation Thermodynamics of Dimethylformamide, Dimethylsulfoxide, Ethanol and 1-Propanol in the Ionic Liquid Trimethylbutylammonium Bis(trifluoromethylsulfonyl)imnide”, Physical Chemistry Chemical Physics, 2015, 17, 7449-7462.
  8. Dorrell C. McCalman, Liyuan Sun, Yong Zhang, Joan Brennecke, Edward J. Maginn and William F. Schneider, “Speciation, Conductivities, Diffusivities, and Electrochemical Reduction as a Function of Water Content in Mixtures of Hydrated Chromium Chloride / Choline Chloride”, Journal of Physical Chemistry B, 2015 DOI: 10.1021/acs.jpcb.5b01986.
  9. David J. Smith, Jindal K. Shah and Edward J. Maginn, “Molecular Dynamics Simulation Study of the Association of Lidocainium Docusate and its Derivatives in Aqueous Solution”, Molecular Pharmaceutics, 2015, 12, 1893-1901. DOI 10.1021/mp5005993.
  10. Xiaohui Qu, Anubhav Jain, Nav Nidhi Rajput, Lei Cheng, Yong Zhang, Shyue Ping Ong, Miriam Brafman, Edward Maginn, Larry A. Curtiss, Kristin A. Persson, “The Elecrolyte Genome project: A big data approach in battery materials discovery”, Computational Materials Science, 2015, 103, 56-67.
  11. Eliseo Marin-Rimoldi, Jindal K. Shah and Edward J. Maginn, “Monte Carlo simulations of water soloubility in ionic liquids: A force field assessment”, Fluid Phase Equilibria, in press, 2015.
  12. Yong Zhang, Akihito Otani, and Edward J. Maginn, “Reiable Viscosity Calculation from Equilibrium Molecular Dynamics Simulations: A Time Decomposition Method”, Journal of Chemical Theory and Computation, 2015, 11, 3537-3546. DOI: 10.1021/acs.jctc.5b00351.


John A. Kaneb Award for outstanding teaching, University of Notre Dame, 2001, 2006.

AIChE Student Chapter Outstanding Teaching Award, Notre Dame Chemical Engineering (1998, 2000).

BP College of Engineering Outstanding Teacher Award, 2006.

Inaugural Early Career Award, Computational Molecular Science and Engineering Forum of the American Institute of Chemical Engineers, 2009.

Fellow, American Association for the Advancement of Science, 2010.

Summary of Activities/Interests

The research in our group focuses on developing a fundamental understanding of the link between the physical properties of materials and their chemical constitution. Much of our work is devoted to applications related to energy and the environment. The main tool we use is molecular simulation. In this approach, a detailed geometric and energetic model of the material of interest is created and then simulated using large scale high performance computing. By subjecting the resulting molecular conformations to statistical mechanical analysis, macroscopic properties may be computed.

A major focus area for us is developing new technologies based on ionic liquids, a class of non-volatile liquids have intriguing properties and show great commercial promise. We are using molecular simulations to design new ionic liquids on the computer that can be used in a range of applications including solvents for CO2 capture, environmentally benign solutions for electroplating, heating and cooling absorption cycle working fluids that have very low global warming potential, and safer electrolytes for batteries and ultracapacitors. We also develop new computational methodologies and algorithms, and are part of a “materials genome” project with Argonne National Laboratory investigating new electrolytes for advanced batteries. Finally, we are the developers of the open source Monte Carlo code Cassandra, an efficient and parallel software package for simulating the thermodynamics and phase equilibria of fluids


Video: From Water Purification to Better Batteries, Notre Dame Engineers are Advancing Research for the Good of the World

November 10, 2015

A new video provides an overview of our department's momentum in tackling a number of global challenges — energy, environment, sustainability, and water.