Transcript Developing New Materials for Energy and Environmental Applications via Molecular Simulation

Department of Chemistry
Seminar Announcement
Date/Time/Venue
Title/Speaker
17 Feb (Thu)
11am – 12nn
Developing New Materials for Energy
and Environmental Applications via
Molecular Simulation
@ S8 Level 3
Executive
Classroom
Professor Edward J Maginn
University of Notre Dame, USA
Host : Assoc Prof Cheng Hansong
About the Speaker
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 energyrelated applications. Current projects focus on the use of ionic liquids for several
applications, including CO2 capture, geothermal and solar thermal energy recovery,
actinide separations, and refrigeration. He holds three patents and is the author or coauthor 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.
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 CO2 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.
All are Welcome