“Molecular Modeling of Complex Fluids with Industrial Importance”
The next presentation in the Texas A&M Energy Institute Lecture Series, featuring Dr. Ioannis G. Economou, a professor in the Chemical Engineering Program at Texas A&M at Qatar, will be held on Thursday, November 9, 2017 from 2:00 p.m. – 3:30 p.m. in the Frederick E. Giesecke Engineering Research Building (GERB) Third Floor Conference Room. The topic will be “Molecular Modeling of Complex Fluids with Industrial Importance.”
Abstract
Accurate knowledge of the physical properties of complex fluids is of extreme importance for the design and optimization of industrial processes. Molecular modeling provides the means to model accurately phenomena at the microscopic level and predict macroscopic properties of complex chemical and physical systems with limited input from experimental measurements. In this lecture, representative examples from work related to oil, gas and chemical industry will be discussed.
Zeolitic-Imidazolate frameworks (ZIFs) have gained impressive popularity for gas separation. Using accurate molecular force fields, we design new ZIF structures based on ZIF-8 through metal replacement that provides improved separation of alkane/alkene and of gas mixtures of importance to the chemical industry. New structures are expected to guide experimental work in the future.
A second example refers to fluids under confinement. Confined fluids are found in many industrial applications related to petroleum engineering (i.e., hydrocarbon fluids in geological formations) and chemical engineering (i.e., reactants and products in catalytic nanopores). In this case, the structure and physical properties are significantly different compared to the structure and properties in bulk. Molecular simulation using realistic force fields to account for fluid-fluid and fluid – confinement interactions provide valuable information regarding thermodynamic and transport properties over a broad range of temperature, pressure, and composition, without the need for any parameter adjustment to experimental data. Immediate applications refer to CO2 storage in geological formations and use for enhanced oil recovery processes.
Similar principles apply for the case of water – wax mixtures in TiO2 nanopores. This system is of relevance to the Gas-To-Liquid (GTL) process, an efficient Fischer-Tropsch process for the production of clean fuels. It will be shown that the mixture forms two phases, with water adsorbed on the TiO2 surface. Molecular simulation predicts that the diffusion coefficient of water near TiO2 is up to two orders of magnitude lower than in the bulk, at the same temperature. These predictions have significant implication for the design of the GTL process.
Biography
Ioannis G. Economou is the Associate Dean for Academic Affairs and Professor of Chemical Engineering at Texas A&M University at Qatar. Prior to this, he was the Associate Provost for Graduate Studies and Professor of Chemical Engineering at the Petroleum Institute, Abu Dhabi (2009 – 12). From 1995 to 2009, he worked at the National Center for Scientific Research “Demokritos” in Athens, Greece.
He holds a Diploma in Chemical Engineering from the National Technical University of Athens, Greece (1987) and a Ph.D. also in Chemical Engineering from The Johns Hopkins University in Baltimore, Maryland, USA (1992). He worked as a post-doctoral researcher at Delft University of Technology in the Netherlands (1993 – 94) and in Exxon Research and Engineering Company, in New Jersey, USA (1994 – 95), as research fellow at University College London (1994 – 96) and Princeton University (2004 and 2015), and as a Visiting Professor at the Technical University of Denmark (2001 and 2006 – 07) and the American College of Greece (2007 – 09). He has consulted extensively for major oil and chemical companies in North America, Europe, and the Middle East. He has supervised 13 MSc students, 14 Ph.D. students and 16 post-docs, he has published more than 170 peer-reviewed research papers in leading journals in Chemical Engineering, Physical Chemistry and Polymer Science and has given approximately 300 presentations at conferences, universities, and industrial research centers worldwide. His research interests are related to molecular thermodynamics, complex fluids, aqueous systems, CO2 management, green solvents, etc. From 2007 to 2014, he was the Founding Chairman of the Working Party on Thermodynamics and Transport Properties of the European Federation of Chemical Engineering. He is Editor of Fluid Phase Equilibria, and member of the Editorial Boards in Journal of Chemical and Engineering Data and in Journal of Supercritical Fluids.
