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Seminar: Unraveling the Structure and Dynamics of Electrolytes and Ionic Liquids via Molecular Simulation

May 04, 2017
12:00 pm - 1:00 pm

Unraveling the Structure and Dynamics of Electrolytes and Ionic Liquids via Molecular Simulation

Edward J. Maginn
Dorini Family Chair of Energy Studies
Department of Chemical and Biomolecular Engineering
University of Notre Dame
12 PM, Thursday, May 4th, 2017
1003 Kemper Hall

Link to the flyer

Abstract: Liquids that contain charged species, such as electrolytes and ionic liquids, have many important technological applications in fields such as energy storage, separations, and catalysis. By changing the structure of the molecules or employing mixtures, the properties of these fluids can be altered significantly. The key question is: what should we do to get the properties we want? In other words, how should I change the structure of the molecule or ion? What type of solvent should I add to the mixture to get the behavior I want? To answer this, we use atomistic-level simulations to compute structural, thermodynamic and transport properties of these systems. We are able to provide molecular-level explanations for experimental observations, and we can predict properties of systems that may not yet have even been made in the laboratory. In this talk, I will focus on recent efforts we have made as a member of the DOE-sponsored Joint Center for Energy Storage Research (JCESR) in computing conductivity, viscosity, and self-diffusivity of ionic liquids mixed with monovalent and divalent cations and diluents such as glycol ethers. Using high throughput computational methods, we have identified several new types of anions that may enable the use of divalent cations such as Mg2+ in rechargeable batteries. We have also helped explain unusual trends observed experimentally in the liquid dynamics of cations with progressively longer alkyl tails. Finally, I will describe how simulations can be coupled with X-ray scattering experiments to provide a detailed picture of the organization of these liquids on the 1-20 nm length scale.

Biography: Edward Maginn received his BS in chemical engineering from Iowa State University and his PhD in chemical engineering from the University of California, Berkeley. Prior to attending graduate school, he worked as a process engineer for Procter and Gamble. He has been on the Notre Dame faculty since 1995 and currently holds the Dorini Family Chair of Energy Studies in the Department of Chemical and Biomolecular Engineering. 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 is a trustee of the CACHE Corporation. 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 systems important in energy storage and use.


1003 Kemper Hall

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