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
B.S. Chemical Engineering, Iowa State University (1987)
Ph.D. University of California, Berkeley (1995)
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)
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)
Vladimir Pomogaev, Suurya Prakash Tiwari, Neeraj Rai, George S. Goff, Wolfgang Runde, William F. Schneider and Edward J. Maginn, “Development and Application of Effective Pairwise Potentials for UO2n+, NpO2n+, PuO2n+, and AmO2n+ (n=1,2) Ions with Water”, Physical Chemistry Chemical Physics, advance article, 2013.
Andrew S. Paluch and Edward J. Maginn, “Combinatorial Correction to the Solute Infinite Dilution Activity Coefficient: Predicting the Solubility of Solid Phenanthrene in Seventeen Different Solvents via Molecular Simulation”, American Institute of Chemical Engineering Journal, in press.
Sergey P. Verevkin, Dzmitry H. Zaitsau, Vladimir N. Emel’yanenko, Andrei V. Yermalayeu, Christoph Schick, Hongjun Liu and Edward J. Maginn, Safak Bulut, Ingo Krossing, and Roland Kalb “Making Sense of Enthalpy of Vaporization Trends for Ionic Liquids: New Experimental and Simulation Data Show a Simple Linear Relationship and Help Reconcile Previous Data”, J. Phys. Chem. B., 2013, 117, 6473-6486.
Neeraj Rai and Edward J. Maginn, “Critical Behaviour and Vapour-Liquid Coexistence of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide Ionic Liquids Via Monte Carlo Simulations”, Faraday Discuss., 2012, 154, 53-69
Yong Zhang and Edward J. Maginn, “A Simple AIMD Approach to Derive Atomic Charges for Condensed Phase Simulation of Ionic Liquids”, J. Phys. Chem. B, 2012, 116, 10036-10048.
Sergey P. Verevkin , Dzmitry H. Zaitsau , Vladimir N. Emel'yanenko , Christoph Schick, Saivenkataraman Jayaraman and Edward J. Maginn, “An elegant access to formation and vaporization enthalpies of ionic liquids by indirect DSC experiment and “in silico” calculations”, Chem. Comm., 2012, 48, 6915-6917.
Yong Zhang and Edward J. Maginn, “The Effect of C2 Substitution on Melting Points and Liquid Phase Dynamics of Imidazolium-Based Ionic Liquids: Insights from Molecular Dynamics Simulations”, Phys. Chem. Chem. Phys., 2012, 14(35), 12157-12164.
Ralf Ludwig, Edward Maginn and Sundaram Balasubramanian, “Ionic Liquids: The Fundamentals and Forces Driving Their Rise”, guest editorial comments, special issue on ionic liquid, ChemPhysChem, 2012, 13, 1603-1605.
Hongjun Liu, Edward Maginn, Ann E. Visser, Nicholas J. Bridges, and Elise B. Fox, “Thermal and Transport Properties of Six Ionic Liquids: An Experimental and Molecular Dynamics Study”, I&EC Res, 2012, 51, 7242-7254.
Andrew S. Paluch, Cameron A. Vitter, Jindal K. Shah and Edward J. Maginn, “A Comparison of the Solvation Thermodynamics of Amino Acid Analogues in Water, 1-Octanol and 1-n-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide Ionic Liquids by Molecular Simulation”, Journal of Chemical Physics, 2012, 137, 184505.
Jindal K. Shah and Edward J. Maginn, “A General and Efficient Monte Carlo Method for Sampling Intramolecular Degrees of Freedom of Branched and Cyclic Molecules”, Journal of Chemical Physics, 2011, 135, 134121.
Andrew S. Paluch, Jindal K. Shah and Edward J. Maginn, “Efficient Solvation Free Energy Calculations of Amino Acid Analogs by Expanded Ensemble Molecular Simulation”, Journal of Chemical Theory and Computation, 2011, 7, 1394-1403.
Neeraj Rai and Edward J. Maginn, “Vapor-Liquid Coexistence and Critical Behavior of Ionic Liquids via Molecular Simulations”, Journal of Physical Chemistry Letters, 2011, 2, 1439-1443.
Marcos Perez-Blanco and Edward J. Maginn, “Molecular Dynamics Simulations of Carbon Dioxide and Water at an Ionic Liquid Interface”, J. Phys. Chem. B, 2011, 115, 10488-10499.
Hao Wu, Jindal K. Shah, Craig M. Tenney, Thomas W. Rosch and Edward J. Maginn, “Structure and Dynamics of Neat and CO2-Reacted Ionic Liquid Tetrabutylphosphonium 2-Cyanopyrrolide”, I&EC Res., 2011, 50, 8983-8993.
Hongjun Liu and Edward J. Maginn, “A Molecular Dynamics Investigation of the Structural and Dynamic Properties of the Ionic Liquid 1-n-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide", Journal of Chemical Physics, 2011, 135, 124507.
Andrew S. Paluch, Dan D. Cryan III and Edward J. Maginn, “Predicting the Solubility of the Sparingly Soluble Solids 1,2,4,5-Tetramethylbenzene, Phenanthrene, and Fluorene in Various Organic Solvents by Molecular Simulation”, Journal of Chemical Engineering Data (special Festschrift for John M. Prausnitz), 2011, 56, 1587-1595.
Thomas W. Rosch and Edward J. Maginn, “Reaction Ensemble Monte Carlo Simulations of Complex Molecular Systems”, Journal of Chemical Theory and Computation, 2011, 7, 269-279.
E. J. Maginn, “What to Do with CO2?”, Invited Guest Commentary, Journal of Physical Chemistry Letters, 2010, 1, 3478-3479.
Edward J. Maginn, “Molecular Simulation of Ionic Liquids: Current Status and Future Opportunities”, Invited review, J. Phys: Cond. Matter, 2009, 21, 373101.
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.