Abstract: The unprecedented increase of computing power at affordable price and the development of advanced computational techniques spanning from the sub[1]molecular all the way to the macroscopic engineering level has made computational molecular engineering a very powerful tool for the design of novel chemical processes and advanced materials with tailor-made properties. In this presentation, I intend to provide a brief overview of various computational methods used widely today by chemical engineers, and I will then present two specific examples of industrial importance. The first one refers to the Fischer-Tropsch Synthesis (FTS) to transform natural gas into clean, high quality low emission transportation fuels through the so-called Gas-To-Liquid (GTL) process. The main FTS reaction products, namely water, wax and small amounts of oxygenates (e.g. alcohols < 10 wt %), form a mixture through which the dissolved reactants diffuse, reach the catalytic nanoparticles and react. We have developed a model based on Molecular Dynamics (MD) simulations using state-of-the art realistic atomistic models. In addition, we developed a coarse grain methodology to simulate the system with the explicit presence of the catalytic nanoparticle. Simulation results at different levels are in excellent agreement with each other as well as with experimental data measured as part of this project. The second example refers to the development of a predictive model for the accurate design of highly selective Zeolitic-imidazolate Frameworks (ZIFs) for the separation of various gas mixtures, using a combination of Density Functional Theory (DFT) calculations, molecular simulation (both MD and Grand Canonical Monte Carlo) and finally a Machine Learning (ML) model that allows massive screening of various structures whose relevant properties are generated by molecular simulation. This pore network engineering approach can rapidly and efficiently estimate the diffusivity of molecules in any possible ZIF structure with SOD topology by using readily accessible input information.
Bio: Professor Ioannis G. Economou holds a Diploma in Chemical Engineering from the National Technical University of Athens, Greece (1987) and a PhD also in Chemical Engineering from The Johns Hopkins University in Baltimore, Maryland, USA (1992). He was a post-doctoral researcher in Delft University of Technology in the Netherlands (1993 – 94) and in Exxon Research and Engineering Company, in New Jersey, USA (1994 – 95). From 1995 to 2009, he worked at the National Center for Scientific Research “Demokritos” in Athens, Greece where he held the position of Director of Molecular Thermodynamics and Modeling of Materials Laboratory from 2003 to 2021. From 2009 until 2012, he was the Associate Provost for Graduate Studies and Professor of Chemical Engineering at the Petroleum Institute, Abu Dhabi. In 2013, he moved to Texas A&M University at Qatar (TAMUQ) and he is currently the Executive Associate Dean and Professor of Chemical Engineering. He is a Fellow of the American Institute of Chemical Engineers (2021). He held various visiting / research positions including research fellow in University College London (1994 – 96 as a Marie Curie Fellow of the European Commission) and Princeton University (2004 and 2015), and visiting Professor in the Technical University of Denmark (2001 and 2006 – 07) and the American College of Greece (2007 – 09). Furthermore, he has consulted extensively for major oil and chemical companies in North America, Europe and Middle East. Prof. Economou’s research interests are related to the development and validation of molecular and macroscopic thermodynamic models for the oil & gas, chemical and pharmaceutical industry. In recent years, he developed models for CO2 capture, transportation and sequestration technologies, shale gas technology, aqueous systems, green solvents, pharmaceuticals, and soft materials including organic and inorganic membranes, polymers, ionic liquids, metal organic frameworks, etc. He has been the project director for 30 research projects funded by the European Commission, national funding agencies in Greece and in Qatar, and industry, and principal investigator for another 17 projects. Prof. Economou has supervised 20 MSc students, 14 PhD students and 23 post-docs, he has published 235 peer-reviewed research papers in leading journals in Chemical Engineering, Physical Chemistry and Polymer Science. In addition, he co-authored 10 book chapters and co-edited 1 book entitled “Natural Gas Processing from Midstream to Downstream” (Wiley, 2019). His H-index is 56 according to Scholar Google. He has given approximately 380 presentations in conferences, Universities and industrial research centers worldwide. He has served as external examiner for 34 PhD theses in 11 countries (Europe, Latin America and Middle East). 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 (EFCE). The Working Party today has 58 members from 26 countries. He is Editor of Fluid Phase Equilibria, and of the Advisory Council in 2 Petroleum Science and Technology. He was a member of the Editorial Boards for Chemical Engineering Research and Design, Journal of Chemical and Engineering Data and Journal of Supercritical Fluids.
10:30-11:30 AM, Shaffer Hall 3, refreshments to follow