Phase Equilibria Prediction in Ionic Liquid Systems using Quantum Chemical based COSMO-RS Approach


Dr. Tamal Banerjee
Department of Chemical Engineering
Indian Institute of Technology Guwahati

Guwahati, India

Abstract:  In this talk, Dr. Banerjee will introduce the theoretical aspects of COSMO-RS (Conductor like Screening Model for Real Solvents) model. In this model, quantum mechanical COSMO calculations are performed to obtain the screening charges for molecules in a perfect conductor. A statistical mechanical model that considers molecules to be a collection of surface segments is developed for the calculation of segment activity coefficients using these screening charges. Activity coefficients for molecules are then obtained by summing the contributions of the segments. This model requires only a single radius for each atom in the COSMO solvation calculations, one universal parameter to separate hydrogen-bond acceptors and donors, and two universal parameters to determine segment interactions. This is a significantly fewer number of parameters for phase equilibrium calculations than group contribution methods such as UNIFAC. The applicability of the COSMO-RS will then be discussed for Ionic Liquid mixtures with respect to Vapor Liquid Equilibria, Liquid Liquid Equilbria and Solid Liquid Equilibria predictions. The predictive power for Vapor Liquid Liquid Equilibria and Octanol-Water partitioning coefficients will also be presented.

Bio:  Dr. Banerjee earned his PhD degree from Indian Institute of Technology Kanpur in the year 2006. Subsequently, he joined the Indian Institute of Technology Guwahati as an Assistant Professor in the Department of Chemical Engineering. He has published over 30 papers in reputed peer reviewed Journals. He was awarded the Indo-US Fellowship in Engineering Sciences in 2011 and presently the Associate Editor of the International Journal of Biotechnology, Chemical and Environmental Engineering (IJBCEE). He is currently a Visiting Faculty at the Department of Chemical and Biomolecular Engineering, University of Delaware, Newark, Delaware. His interest primarily lies in the Phase Equilibria Properties of Ionic Liquid systems.

Sponsored by the Department of Chemical and Biomolecular Engineering and cSEND.