Atomistic Simulation of the Thermodynamic and Transport Properties of Ionic Liquids

Edward J. Maginn received his B.S. in chemical engineering from Iowa State University in 1987. After working for three years at Procter & Gamble, he entered the graduate program at the University of California, Berkeley, where he obtained his Ph.D. in chemical engineering in 1995. He joined the faculty of the University of Notre Dame in 1995, becoming a full professor in 2005. He is presently on leave as a visiting scientist at Sandia National Laboratory, Albuquerque, New Mexico. His research interests are in the development and application of atomistic simulation techniques to compute the properties of materials. Besides working with ionic liquids, his group examines sorption and diffusion in nanoporous materials.

Atomistic simulations have emerged in recent years as an important compliment to experiment for understanding how the properties of ionic liquids are controlled by their underlying chemical structure. The ability to obtain reliable thermodynamic and transport properties from a simulation depends both on the quality of the force field and on the use of a proper simulation method. Properties such as densities and heat capacities may be obtained readily using standard techniques. With more effort and advanced simulation methods, solid–liquid and vapor–liquid phase equilibria may also be determined. Transport properties can also be computed, but the notoriously slow dynamics of many ionic liquid systems means that great care must be taken to ensure that the simulations are accurate.