Oct 10 2019

Understanding Molecular-Level Mechanism of Ionic Liquid Biodegradation

October 10, 2019

11:00 AM - 12:00 PM


124 EIB


945 W. Taylor St., Chicago, IL 60607

Understanding Molecular-Level Mechanism of Ionic Liquid Biodegradation

Presenter: Jindal Shah, Assistant Professor, School of Chemical Engineering, Oklahoma State University, Stillwater

Abstract: Ionic liquids are substances that are composed of asymmetric organic cations paired with either organic or inorganic anions. The articulated nature of cations and/or anion frustrates packing leading to many to exist as liquids at room temperature. 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. Due to the near elimination of air emissions, ionic liquids are regarded as environmentally benign solvents. Unfortunately, many ionic liquids are water soluble and can be toxic to aquatic microorganisms. Thus, recovery, recycling, and biodegradation of ionic liquids are of paramount importance to harness the green chemistry aspect of ionic liquids. In this presentation, our initial efforts at using quantum mechanical calculations to understand the biodegradation of ionic liquids in the catalytic site of the enzyme cytochrome P450 will be described. The primary focus will be on the binding energy of ionic liquid cations to the catalytic site and subsequent reduction of the bound complex. It will be demonstrated that the conformation of ionic liquid cations presented to the catalytic site has profound impact on the downstream reactions of the degradation cycle. Additionally, it will be shown that as the alkyl chain length in different classes of ionic liquids increases, the magnitude of the binding energy of the ionic liquid cation to the catalytic site becomes nearly constant. The behavior will be explained using the tools of natural bond orbital analysis. Details of the thermodynamics of each of the steps comprising the catalytic cycle of cytochrome P450 will also be presented.

Presenter bio: Dr. Jindal Shah has been an assistant professor in the School of Chemical Engineering at 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 an MS in environmental engineering from the University of Cincinnati and a PhD in chemical engineering from the University of Notre Dame. After completing his PhD, he spent a couple of years as a postdoctoral fellow at the Institute for Multiscale Modeling of Biological Interaction at 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. Shah is a recipient of several NSF awards, including a CAREER award. He has been recognized with a College of Engineering, Architecture, and Technology Excellent Teacher Award and an Outstanding Graduate Faculty Award from the OSU Chemical Engineering Graduate Student Association.


Department of Chemical Engineering

Date posted

Oct 8, 2019

Date updated

Oct 8, 2019