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PICS Seminar: “Impact of Non-Native Structures in Ionic Liquid-Ionic Liquid Mixtures on Phase Equilibria Properties of Gases”

April 26, 2019 at 2:00 PM - 3:00 PM

Ionic liquids are substances that are composed entirely of ions. Negligible vapor pressures and the availability of a large number of cations and anions to tune physicochemical and biological properties for a given chemical process have been the primary drivers for research in this field over the last two decades. Majority of these investigations have focused primarily on elucidating changes in the properties of pure ionic liquids by altering the cation, anion or substituents on the ions. Another approach to expand the range of available ionic liquids is to form ionic liquid-ionic liquid mixtures. From a thermodynamic point of view, the knowledge of the extent of non-ideality in these binary ionic liquid mixtures and the molecular level details enable a priori prediction of thermophysical properties of ionic liquid mixture. In this presentation, we will demonstrate that the difference in the molar volume of the ionic liquids forming the mixture and the difference in the hydrogen bonding ability of the anions can serve as metrics for the prediction of non-ideality in the binary ionic liquid systems. Such non-idealities are quantified in terms of the local structural organization of anions around the cation. We will further highlight that these non-native structures lead to a different dissolution mechanism for CO2 in mixtures in comparison to that for pure ionic liquids although the CO2 solubilities obey apparent ideal mixing rule. On the other hand, an examination of NH3 solubility in binary ionic liquid mixtures reveals a non-ideal NH3-solubility behavior.

Dr. Jindal Shah

Assistant Professor Chemical Engineering, Oklahoma State University

Dr. Jindal Shah is currently an Assistant Professor in the School of Chemical Engineering at the Oklahoma State University since 2014. He received his bachelor’s degree in Chemical Engineering from the Indian Institute of Technology (IIT), Bombay, Mumbai in 1996. His graduate degrees include M. S. in Environmental Engineering from the University of Cincinnati and Ph. D. in Chemical Engineering from the University of Notre Dame in 2005. He spent a couple of years as a postdoctoral fellow at the Institute for Multiscale Modeling of Biological Interaction at the Ohio State University before returning to Notre Dame as an Assistant Research Professor in Chemical Engineering, and later with the Center for Research Computing. His research interests include molecular modeling and simulation for novel materials discovery with a focus on ionic liquids and solvents for desalination, and software development for predicting thermophysical and phase-equilibria properties of complex fluids. Dr. Shah is a recipient of several NSF awards including the NSF CAREER award. He has also been recognized with a College of Engineering, Architecture, and Technology Excellent Teacher Award and Outstanding Graduate Faculty Award by the OSU Chemical Engineering Graduate Student Association.

Details

Date:
April 26, 2019
Time:
2:00 PM - 3:00 PM
Event Category:
Event Tags:
Website:
https://pics.upenn.edu/pics-colloquium/

Organizer

Penn Institute for Computational Science (PICS)
Phone:
215-573-6037
Email:
kenlam@seas.upenn.edu
Website:
https://pics.upenn.edu/

Venue

Raisler Lounge (Room 225), Towne Building
220 South 33rd Street
Philadelphia, PA 19104 United States
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Website:
https://www.facilities.upenn.edu/maps/locations/towne-building