The Texas A&M Energy Institute will host two back-to-back presentations in the Texas A&M Energy Institute Lecture Series, featuring Dr. Chrysanthos E. Gounaris, an Associate Professor in the Department of Chemical Engineering at Carnegie Mellon University, and Dr. Antonis Kokossis, a Professor of Process Systems Engineering in the School of Chemical Engineering at the National Technical University of Athens, will be held on Thursday, August 29, 2019 from 10:00 AM – 12:00 PM in the Frederick E. Giesecke Engineering Research Building (GERB) Third Floor Conference Room. Dr. Chrysanthos E. Gounaris’ topic will be “Designing Crystalline Materials Based on Mathematical Optimization,” and Dr. Antonis Kokossis’ topic will be “Design of Integrated Biorefineries and Bioenergy Networks.”
Designing Crystalline Materials Based on Mathematical Optimization
Dr. Chrysanthos E. Gounaris
10:00 a.m. – 11:00 a.m.
Most energy and chemical process systems rely on the performance of advanced materials, such as catalysts, adsorbents and structural materials, among others, which possess some specific microstructure providing them with desirable properties. Many of these materials are crystalline in nature and derive their functionality from the precise placement of atoms in well-defined lattice positions. In turn, this gives rise to a discrete materials design space that can be suitably modeled and explored. In fact, due to the combinatorial nature of how atoms can arrange themselves on lattices, the best designs in this context are often unintuitive and likely impossible to identify without a mathematically rigorous design approach.
In this talk, we discuss our work in employing mathematical optimization, a decision-making paradigm that has been traditionally used by the process systems engineering community to take decisions at the macroscale, such as designing or operating a plant, towards the design of transition metal-based materials that are nanostructured to perform optimally in given application contexts. To that end, we show how correlations linking functionality or stability to appropriately selected site descriptors can be used in determining the most promising designs. Our results show that careful nanostructuring of these materials can dramatically enhance performance as compared to the various alternatives that are more commonly contemplated. Several case studies towards the design of metallic and metal-oxide surfaces, nanoparticles and bulk materials are discussed.
Chrysanthos Gounaris is currently an Associate Professor of Chemical Engineering at Carnegie Mellon University. He received a Dipl. in Chemical Engineering (2002) and an M.Sc. in Automation Systems (2003) from the National Technical University of Athens, as well as a Ph.D. in Chemical Engineering from Princeton University (2008). His doctoral thesis, pursued under the supervision of Professor Chris A. Floudas, explored the use of nonlinear modeling and global optimization techniques to study porous materials. After graduation, he joined McKinsey & Co. as an associate, where he provided consultation to petrochemical, pharmaceutical, and consumer packaged-goods companies on a variety of projects of operational and strategic nature. He returned to Princeton to pursue post-doctoral research, before joining the Department of Chemical Engineering at Carnegie Mellon University as an Assistant Professor in 2013.
Prof. Gounaris’ research interests lie in the development of theory and quantitative methodologies for decision-making in the areas of Process Operations and Materials Design. He has published extensively on these topics, having won several best paper awards, including more recently the Glover-Klingman Prize from the journal Networks as well as an Editor’s Choice selection from the AIChE Journal. Recently, he was the recipient of the CIT Dean’s Early Faculty Career Award and the Kun Li Award for Teaching Excellence at Carnegie Mellon, while he served as the Programming Chair for Area 10C during the last AIChE Annual Meeting.
Design of Integrated Biorefineries and Bioenergy Networks
Dr. Antonis Kokossis
11:00 a.m. – 12:00 p.m.
The design of biorefineries from pilots and installed facilities bears tremendous social and economic benefits. By 2020, Bloomberg predicts that, only in Europe, there would be around 1,000 of such new units bringing €32.3 trillion revenues and 1 million new jobs. Process systems engineering has a pivotal and critical role in the development of biorefineries. The general view is increasingly supported by results and analysis that prove the significance of systems engineering in future developments. The design and synthesis of biorefineries constitutes a complex problem challenged to cope with the large and unknown product portfolios as they arise from different chemical itineraries and processing paths (value chain analysis) as well as process engineering options to select units and integrate them into a plant (process synthesis, process integration). In all cases, the designs are required to match maximum efficiencies in the use of materials/energy and to assess uncertainties in processing and economic parameters that may affect the selected designs and the level of integration. The presentation explains a systems framework tested on real-life applications. The work combines methods in process synthesis and integration, optimization and process modeling. At a conceptual level, process synthesis determines process and products to use, enabling a systematic screening with a simultaneous approach and the systematic use of optimization. Process integration integrates for maximum efficiency in raw materials and energy, as well as for the maximum performance against environmental targets. Process flowsheeting validates with process simulation and enables improvements with parametric optimization. The coordinated use of the systems methods constitutes a significant advancement in the state of the art, currently relying on case-by-case analysis (flowsheeting) or the experimentation with commercial simulators.
The systematic methodology is already applied to several real-life biorefineries that include lignocellulosic and oleochemical biorefineries, halophytic algal biorefineries and, more recently, waste biorefineries. The lignocellulosic applications involve chemistry paths with 70-odd chemicals that include basic intermediates (sugars, lignin, ethylene, oils), bulk chemicals (ethanol, butanol, propanol, isopropanol), bio-based polymers (PVC, resins, polyamides, PEIF, polyacrylates, PUs), and a wide range of chemicals (xylitol, xylonic acid, itaconic acid, sorbitol, isosorbide, hydrogel etc.). Preliminary results are often impressive. Other than systematically screening and scoping integrated paths for the plant, the analysis reduces energy by 70% and the water use by 50-60%. Research is strongly coordinated with LCA. Results demonstrate that, unless fully integrated, biorefineries remain unsustainable. Instead, fully integrated biorefineries stand as viable and operational options, offering a strong promise to the development of sustainable industries in the future.
The development of the system framework relied on a new generation of methods that combine synthesis and process integration at different levels, further building high-throughput capacities using machine learning and ontology engineering. The applications are rich in opportunities to combine reaction and separation (in-situ product recovery for industrial biotechnology; additive manufacturing in CO2 valorization etc.). Semantics and ontology engineering are intended to compound the screening of engineering options with a parallel screening for materials, strains, resources, and chemistries (primarily synthetic biology with process engineering). Design work is being recently extended to address retrofit applications with a purpose to upgrade first-generation plants into second (or higher generation) biorefineries. Work in progress includes data modeling to produce ex-ante LCA technology and the use of machine learning for multiclass classification and surrogate models. Biorefineries are also extended to address waste as a resource. In this context, the methodology is tested in applications of Industrial Symbiosis where the biorefineries are deployed to explore links (mass and energy exchanges) between industries and resources available at urban sites. Results and applications will be shared from recent work to evaluate the bioenergy potential at four different EU ports.
Dr. Kokossis, FIChemE, FIEE, FRSA, and FIET, is Professor of Process Systems Engineering at the National Technical University of Athens. He holds a Diploma in Chemical Engineering from NTUA and a Ph.D. from Princeton University where he worked under the supervision of late Prof. Christodoulos Floudas. He returned to his alma mater in 2009 following an overseas academic career in the UK, mainly at the University of Manchester (formerly UMIST). He holds expertise in process systems design and process integration, recently with a strong emphasis on renewable energy systems, process intensification and the design of biorefineries and industrial symbiosis networks. His research has addressed the design of multiphase reactors, complex separation and reactive-separation systems, energy and power networks, and environmental problems across a wide spectrum of applications (water reuse, recycle, and regeneration systems, wastewater management, gasification, waste to energy projects). He has established collaboration with several industrial companies (UOP, ICI, Bayer, Mitsubishi, Exxon, Eastman, MW Kellogg, BP Oil, Unilever, Chimar, BPF, CIMV, DSM, Arkema, Granherne, Linnhoff-March) and graduated 23 Ph.D. and 38 MSc students. He holds 142 communications in International conferences, 129 publications in peer-reviewed journals, and 70 invited lectures in conferences universities, and multinational companies. He is National Representative of the International Energy Agency (IEA), the Greek Secretary for Research and Technology in Climate Change (GSRT), and the Computer Aided Process Engineering (CAPE) Group of the European Federation of Chemical Engineering (EFCE).