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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

Series Editor, Molecular Modeling and Simulation: Applications and Perspectives, Springer-Nature, 2015-present
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. Jindal K. Shah, Eliseo Marin-Rimoldi, Ryan Gotchy Mullen, Brian P. Keene, Sandip Khan, Andrew S. Paluch, Neeraj Rai, Lucienne L. Romanielo, Thomas W. Rosch Brian Yoo, and Edward J. Maginn, “Cassandra: An Open Source Monte Carlo Package for Molecular Simulation”, Journal of Computational Chemistry2017, 38, 1727-1739.
  2. Xiaohui Qu, Yong Zhang, Nav Nidhi Rajput, Anubhav Jain, Edward Maginn and Kristin Persson “Computational Design of New Magnesium Electrolytes with Improved Properties”, Journal of Physical Chemistry C,  2017, 121, 16126-16136.
  3. Michael T. Humbert, Yong Zhang and Edward J. Maginn, “Assessing the Reliability of Computing Ion Pair Lifetimes and Self-Diffusivity to Predict Experimental Viscosity Trends of Ionic Liquids”, Molecular Systems Design and Engineering2017, 2, 293-300.
  4. Ryan Gotchy Mullen and Edward J. Maginn, “Reaction Ensemble Monte Carlo Simulation of Xylene Isomerization in Bulk Phases and Under Confinement”, Journal of Chemical Theory and Computation2017, 13, 4054-4062.
  5. Mark B. Shiflett and Edward J. Maginn, “The Solubility of Gases in Ionic Liquids”, AIChE Journal, invited “Perspectives” article, 2017, 63, 4722-4737.
  6. Brian Yoo, Eliseo Marin-Rimoldi, Ryan Gotchy Mullen, Arben Jusufi, and Edward J. Maginn, “Discrete Fractional Component Monte Carlo Simulation Study of Dilute Nonionic Surfactants at the Air-Water Interface”, Langmuir, 2017, 33, 9793-9802. DOI:10.1021/acs.langmuir.7b02058.
  7. Fardin Khabaz, Yong Zhang, Lianjie Xue, Edward Quitevis, Edward Maginn, and Rajesh Khare, “Temperature Dependence of Volumetric and Dynamic Properties of Imidazolium Based Ionic Liquids”, Journal of Physical Chemistry B2018, 122, 2414-2424. DOI: 10.1021/acs.jpcb.7b12236
  8. Tuanan C. Lourenço, Yong Zhang, Luciano Costa, and Edward J. Maginn, “A Molecular Dynamics Study of Lithium-Containing Aprotic Heterocyclic Ionic Liquid Electrolytes”, Journal of Chemical Physics2018, 148, 193834.
  9. Quintin R. Sheridan, William F. Schneider and Edward J. Maginn, “Role of Molecular Modeling in the Development of CO2-Reactive Ionic Liquids”, Chemical Reviews2018, 118, 10 5242-5260. DOI: 10.1021/acs.chemrev.8b00017.
  10. Quintin Sheridan, Ryan Mullen, Tae Bum Lee, Edward Maginn, and William Schneider, “Hybrid Computational Strategy for Predicting CO2 Solubilities in Reactive Ionic Liquids”, Journal of Physical Chemistry C, 2018 DOI: 10.1021/acs.jpcc.8b02095
  11. K. Newcomb, S. P. Tiwari, N. Rai and E. J. Maginn, “A Molecular Dynamics Investigation of Actinyl-Ligand Speciation in Aqueous Solution”, Physical Chemistry Chemical Physics2018, 20, 15753-15763.  DOI: 10.1039/C8CP01944D.
  12. Ruidong Yang, Yong Zhang, Kensuke Takechi and Edward J. Maginn, “Investigation of the Relationship between Solvation Structure and Battery Performance in Highly Concentrated Aqueous Nitroxy Radical Catholyte”, Journal of Physical Chemistry C2018122 (25), pp 13815–13826  DOI 10.1021/acs.jpcc.8b00915.
  13. Ryan Gotchy Mullen, Steven Corcelli and Edward J. Maginn, “Reaction Ensemble Monte Carlo Simulations of CO2 Absorption in the Reactive Ionic Liquid Triethyl(octyl)phosphonium 2-Cyanopyrrolide”, Journal of Physical Chemistry Letters2018, 9, 5213-5218. DOI 10.1021/acs/jpclett.8b02304.


James A. Burns C.S.C. Award for Distinction in Graduate Education, Notre Dame Graduate School, 2018.

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. We are part of two large multi-investigator Energy Frontier Research Centers, sponsored by the Department of Energy, in which we are using simulations to explore the properties of molten salt mixtures used in new nuclear reactor designs and “deep eutectic solvents” that can be used for new battery designs, 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


Eco-friendly chrome plating technology developed at Notre Dame advances toward commercialization with investment from Nucor Corp.

July 31, 2018

Trion Coatings LLC, which owns an environmentally friendly chrome plating process developed in partnership between University of Notre Dame faculty members and a startup company based at the University’s IDEA Center, has sold a minority equity position in Trion’s parent company to Nucor Corp.

Maginn Named to 2017 All-Faculty Team

September 5, 2017

Congratulations to Edward J. Maginn, the Dorini Family Professor of Energy Studies and Chair of the Department of Chemical and Biomolecular Engineering, as he was named to the 2017 Notre Dame All-Faculty Team.

Engineer Receives $2 Million DOE Energy Grant to Study Capture of Carbon Dioxide

January 5, 2016

Joan Brennecke, the Keating-Crawford Professor of Chemical and Biomolecular Engineering, is the recipient of a $2 million U.S. Department of Energy grant for research that could fundamentally change the way the country uses and produces energy.

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.