Department Seminar: Jindal Shah

Predicting Thermophysical Properties and Understanding Biodegradability of Ionic Liquids from Molecular Simulations

Jindal Shah

Assistant Professor
School of Chemical Engineering
Oklahoma State University

Abstract

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 extent of non-ideality  for 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 show, with the aid of molecular simulations, that the difference in the molar volumes of the ionic liquids forming the mixture and difference in the hydrogen bonding ability of the anions can serve as a metric 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 demonstrate that the presence of non-idealities in the local structural organization can be leveraged to obtain CO₂ solubilities higher than those predicted by ideal behavior.

In addition to the thermophysical and phase-equilibria  properties  of ionic liquids, their biodegradability  also needs  to be taken into consideration  in the design  of an environmentally  benign chemical process. In the pursuit of this goal, our efforts in understanding the molecular level mechanism of ionic liquid biodegradation using quantum-mechanical methods will also be described.

Bio

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. In 2017, he was presented the “Outstanding Graduate Faculty Award” by the OSU Chemical Engineering Graduate Student Association.