1. Department of Chemistry Seminar Announcement Date/Time/VenueTitle/Speaker 17 Feb (Thu) 11am – 12nn @ S8 Level 3 Executive Classroom Developing New Materials for Energy and Environmental Applications via Molecular Simulation Professor Edward J Maginn University of Notre Dame, USA Host : Assoc Prof Cheng Hansong About the Speaker All are Welcome Abstract The term “molecular simulation” refers to the use of computational methods to describe the behavior of matter at the atomistic level. Driven by advances in computational speed, parallelization and algorithms, molecular simulations are able to address increasingly relevant problems at a fraction of the computational cost required just a few years ago. In this seminar, I will highlight some recent results from our group where molecular simulations have played a key role in the development of new materials used in energy and environmental applications. Specific topical areas include: 1) the development of new ionic liquids for CO 2 capture, propulsion, and gas separations; 2) simulations and methodological advances aimed at developing new thermal fluids for geothermal and solar thermal energy conversion; and 3) phase equilibria simulations of a new class of low global warming potential refrigerants. Professor Edward Maginn received his bachelor’s degree in chemical engineering from Iowa State University in 1987. After working for three years at Procter and Gamble, he entered the graduate chemical engineering program at the University of California at Berkeley, where he received his doctorate in 1995. He joined the faculty at the University of Notre Dame in 1995 and is currently professor of chemical and biomolecular engineering as well as the associate dean for academic programs in Notre Dame’s Graduate School. Professor Maginn’s research focuses on computational statistical thermodynamics, in which atomistic-level computational methods are developed and utilized to obtain a fundamental understanding of the link between the physical properties of materials and their chemical constitution. Much of his work is devoted to environmental and energy-related applications. Current projects focus on the use of ionic liquids for several applications, including CO 2 capture, geothermal and solar thermal energy recovery, actinide separations, and refrigeration. He holds three patents and is the author or co-author of over 100 peer-reviewed articles and five book chapters. He is currently on the editorial board of the journal Fluid Phase Equilibria. Maginn is a Fellow of the American Association for the Advancement of Science. He has won a number of teaching and research awards, including the BP Outstanding Teaching Award for the College of Engineering, two Kaneb Awards, two AIChE student chapter teaching awards, the American Society for Engineering Education New Faculty Award, the National Science Foundation CAREER Award, and the Early Career Award from the Computational Molecular Science and Engineering Forum of the American Institute of Chemical Engineers.