Abstract
The term “molecular simulation” refers to the use of computational methods to describe the behavior of matter at the atomistic level. For many years molecular simulation has been touted as an effective way to compute thermophysical properties of materials with little or no recourse to experimental data. Although there have been many well documented success stories in this area (including the 2013 Nobel Prize in Chemistry!), the path to the widespread adoption of these methods by industry and experimental researchers has been much rockier than most people expected. Will molecular simulation ever live up to its potential as an efficient predictive tool of material properties? In this talk it is argued that advances in computational speed, parallelization and algorithms have enabled molecular simulations to address increasingly relevant problems at a fraction of the computational cost required just a few years ago. These tools are now ready for the widespread adoption by industry. Several examples on the use of molecular simulations for property predictions will be given, including prediction of the thermodynamic and transport properties of CO2/CH4 mixtures under extreme conditions, calculating the melting point and crystal structure of complex molecules, and the tailoring of ionic liquids for applications as diverse as CO2 capture and environmentally benign cooling cycles.
Biography
Edward Maginn grew up in Iowa and attended Iowa State University, obtaining a BS in chemical engineering in 1987. He worked as an engineer for Procter and Gamble for three years, and then began his graduate studies under Profs. Alex Bell and Doros Theodorou at the University of California, Berkeley. He received his PhD in chemical engineering from Berkeley in 1995, focusing on molecular modeling of adsorption and diffusion of hydrocarbons in zeolites. He joined the Department of Chemical Engineering at the University of Notre Dame in 1995, and has been there ever since. He is currently the Department Chair and holds the Dorini Family Chair of Energy Studies. He has also served as the Associate Dean for Academic Programs in the Graduate School. He has won a number of awards, including the Early Career Award from the Computational Molecular Science and Engineering Forum of the American Institute of Chemical Engineers, the ASEE Dow Outstanding New Faculty Award, the BP College of Engineering Outstanding Teacher Award and the NSF Career award. He is a Fellow of the American Association for the Advancement of Science and sits on the Editorial Advisory Board of the Journal of Physical Chemistry. He is a trustee of the CACHE Corporation and a founding member of Ionic Research Technologies, LLC, a startup company in South Bend, IN. His research focuses on the development and use of atomistic molecular dynamics and Monte Carlo simulation methods to study the thermodynamic and transport properties of materials, with special emphasis on ionic liquids and solutions involving ions.