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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. 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 Electrolyte Genome project: A big data approach in battery materials discovery”, Computational Materials Science2015, 103, 56-67.
  2. Yong Zhang, Akihito Otani, and Edward J. Maginn, “Reliable Viscosity Calculation from Equilibrium Molecular Dynamics Simulations: A Time Decomposition Method”, Journal of Chemical Theory and Computation2015, 11, 3537-3546. DOI: 10.1021/acs.jctc.5b00351.
  3. Samir Budhathoki, Jindal K. Shah and Edward J. Maginn, “Molecular Simulation Study of the Solubility, Diffusivity and Permselectivity of Pure and Binary Mixtures of CO2 and CHin the Ionic Liquid 1-n-Butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide”, Industrial and Engineering Chemistry Research2015, 54, 8821–8828 doi: 10.1021/acs.iecr.5b02500.
  4. Yong Zhang, Lianjie Xue, Fardin Khabaz, Rose Doerfler, Edward L. Quitevis, Rajesh Khare, and Edward J. Maginn, “Molecular Topology and Local Dynamics Govern the Viscosity of Imidazolium-Based Ionic Liquids”, Journal of Physical Chemistry B2015, 119, 14934-14944.
  5. Marta L. S. Batista, Germán Pérez-Sánchez, José R. B. Gomes, João A. P. Coutinho and Edward J. Maginn, “Evaluation of the GROMOS 56ACARBO Force Field for the Calculation of Structural, Volumetric, and Dynamic Properties of Aqueous Glucose Systems”, Journal of Physical Chemistry B2015, 119, 15310-15319 DOI: 10.1021/acs.jpcb.5b08155.
  6. Eliseo Marin-Rimoldi, Jindal K. Shah and Edward J. Maginn, “Monte Carlo simulations of water solubility in ionic liquids: A force field assessment”, Fluid Phase Equilibria2016, 407, 117-125.  doi:10.1016/j.fluid.2015.07.007.
  7. Brian Yoo, Benxin Jing, Stuart E. Jones, Gary A. Lamberti, Yingxi Zhu, Jindal K. Shah and Edward J. Maginn, "Molecular mechanisms of ionic liquid cytotoxicity probed by an integrated experimental and computational approach". Scientific Reports 2016, 6, 19889; doi: 10.1038/srep19889.
  8. Akihito Otani, Yong Zhang, Tatsuya Matsuki, Eiji Kamio, Hideto Matsuyama and Edward J. Maginn, “Molecular Design of High CO2 Reactivity and Low Viscosity Ionic Liquids for CO2 Separative Facilitated Transport Membranes”, Industrial and Engineering Chemistry Research201655, 2821–2830. DOI: 10.1021/acs.iecr.6b00188.
  9. Akash Sharma, Yong Zhang Thomas Gohndrone, Seungmin Oh, Joan F. Brennecke, Mark J. McCready, Edward J. Maginn “How Mixing Tetraglyme with the Ionic Liquid 1-n-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide Changes Volumetric and Transport Properties: An Experimental and Computational Study”, Chemical Engineering Science, in press. 2016. DOI:10.1016/j.ces.2016.05.006
  10. Othonas A. Moultos, Yong Zhang, Ioannis N. Tsimpanagiannis, Ioannis G. Economou, and Edward J. Maginn, “System-size corrections for self-diffusion coefficiients calculated from molecular dynamics simulations: The case of CO2n-alkanes, and poly(ethylene glycol) dimethyl ethers”, Journal of Chemical Physics2016, 145, 074109.
  11. Marta L. S. Batista, Helena Passos, Bruno J. M. Henriques, Edward J. Maginn, Simão P. Pinho, Mara G. Freire, José R. B. Gomes and João A. P. Coutinho, “Why are some cyano-based ionic liquids better glucose solvents than water?”, Physical Chemistry Chemical Physics, 2016, 18, 18958-18970. DOI: 10.1039/c6cp02538b


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


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.