@misc{MappasVassiliadisDorneanuetal., author = {Mappas, Vassileios and Vassiliadis, Vassilios S. and Dorneanu, Bogdan and Arellano-Garc{\´i}a, Harvey}, title = {Automated Control Loop Selection Via Multistage Optimal Control Formulation and Nonlinear Programming}, series = {Chemical Engineering Research and Design}, volume = {195}, journal = {Chemical Engineering Research and Design}, issn = {1744-3563}, doi = {10.1016/j.cherd.2023.05.041}, pages = {76 -- 95}, abstract = {In this work, a novel approach based on the multistage optimal control formulation of the control loop selection problem is introduced. Currently, state-of-the-art approaches for controller loop design have been focused on data that yield only the pairings between input-output variables, and are not able to incorporate path and end-point constraints. Thus, they only produce the optimal loops for control purposes, without the simultaneous consideration of their optimal tuning. This formulation overcomes these drawbacks by producing an automated integrated solution for the task of control loop design, which also obviates the need for any form of combinatorial optimisastion to be used. To illustrate the procedure, as well as the advantages of the proposed scheme, different practical case studies are discussed and the results compared with those obtained with standard controller loop selection methods and their tuning. The results of the proposed approach show improved performance over previous methodologies found in the literature. Furthermore, the framework is extended to the selection of the control loops that must obey path and end-point constraints imposed by the underlying dynamical process. This task is usually difficult for classical methods, which violate them or exhibit underdamped response in some cases.}, language = {en} } @misc{JafariSafdarDorneanuetal., author = {Jafari, Mitra and Safdar, Muddasar and Dorneanu, Bogdan and Gonzalez-Casta{\~n}o, Miriam and Arellano-Garc{\´i}a, Harvey}, title = {Green and sustainable fuel from syngas via the Fischer-Tropsch synthesis process: Bifunctional cobalt-based catalysts}, series = {14th European Congress of Chemical Engineering and 7th European Congress of Applied Biotechnology}, journal = {14th European Congress of Chemical Engineering and 7th European Congress of Applied Biotechnology}, abstract = {This paper reviews and compares state-of-the-art cobalt-based catalysts and catalytic systems used to produce green and sustainable fuels using FTS. Being focused on comparing the effect of the catalyst formulation and synthesis method, the reactor type and operating parameters, as well as the quality of the obtained fuels, the aim is to identify the research gaps between these relevant research areas concerning production of green and sustainable fuels.}, language = {en} } @misc{PlattfautSuckowKlepeletal., author = {Plattfaut, Julia and Suckow, Matthias and Klepel, Olaf and Erlitz, Marcel and Arellano-Garc{\´i}a, Harvey}, title = {Modellierung und Simulation der templatgest{\"u}tzten Synthese von por{\"o}sen Kohlenstoffger{\"u}sten mittels COMSOL Multiphysics}, series = {Chemie Ingenieur Technik}, volume = {96(2024)}, journal = {Chemie Ingenieur Technik}, number = {3}, issn = {1522-2640}, doi = {10.1002/cite.202300014}, pages = {318 -- 328}, abstract = {Mithilfe einer templatgest{\"u}tzten Synthese wurden por{\"o}se Kohlenstoffger{\"u}ste unter Verwendung von Silicagel als Templat hergestellt. Die chemische Gasphaseninfiltration (CVI) wurde hierbei als Synthese verwendet. Unter Variation verschiedener Reaktionsparameter zur Optimierung der Kohlenstoffabscheidung wurde dieser Prozess mathematisch modelliert and simuliert. Dabei konnten die experimentellen Ergebnisse gut mit den Modellen nachgebildet werden. Die zus{\"a}tzliche Beschreibung der laminaren Str{\"o}mung verbessert die {\"U}bereinstimmung deutlich.}, language = {de} } @misc{ZhangVassiliadisDorneanuetal., author = {Zhang, Sushen and Vassiliadis, Vassilios S. and Dorneanu, Bogdan and Arellano-Garc{\´i}a, Harvey}, title = {Hierarchical multi-scale parametric optimization of deep neural networks}, series = {Applied Intelligence}, volume = {53}, journal = {Applied Intelligence}, number = {21}, issn = {1573-7497}, doi = {10.1007/s10489-023-04745-8}, pages = {24963 -- 24990}, abstract = {Traditionally, sensitivity analysis has been utilized to determine the importance of input variables to a deep neural network (DNN). However, the quantification of sensitivity for each neuron in a network presents a significant challenge. In this article, a selective method for calculating neuron sensitivity in layers of neurons concerning network output is proposed. This approach incorporates scaling factors that facilitate the evaluation and comparison of neuron importance. Additionally, a hierarchical multi-scale optimization framework is proposed, where layers with high-importance neurons are selectively optimized. Unlike the traditional backpropagation method that optimizes the whole network at once, this alternative approach focuses on optimizing the more important layers. This paper provides fundamental theoretical analysis and motivating case study results for the proposed neural network treatment. The framework is shown to be effective in network optimization when applied to simulated and UCI Machine Learning Repository datasets. This alternative training generates local minima close to or even better than those obtained with the backpropagation method, utilizing the same starting points for comparative purposes within a multi-start optimization procedure. Moreover, the proposed approach is observed to be more efficient for large-scale DNNs. These results validate the proposed algorithmic framework as a rigorous and robust new optimization methodology for training (fitting) neural networks to input/output data series of any given system.}, language = {en} } @misc{ArellanoGarciaSafdarShezadetal., author = {Arellano-Garc{\´i}a, Harvey and Safdar, Muddasar and Shezad, Nasir and Dorneanu, Bogdan and Akhtar, Farid}, title = {Synthesis and Characterizations of Ni-doped Perovskite-Type Oxides for Effective CO2 methanation}, series = {14th European Congress of Chemical Engineering and 7th European Congress of Applied Biotechnology}, journal = {14th European Congress of Chemical Engineering and 7th European Congress of Applied Biotechnology}, doi = {10.5281/zenodo.10376612}, pages = {2}, abstract = {This work proposes Ni metal supported over rare earth-based emerging perovskite-type oxides as potential catalysts for the CO2 methanation. Presence of oxygen vacancies in perovskite-like materials enable them to exhibit higher catalytic activity. Furthermore, to tune the surface basicity, metal-support interaction and to enhance the activation of CO2, rare earth metals (La, Ce, etc.) are considered best candidates. Moreover, different perovskite-type supports (AxMnxO3, A= La, Ce) based on A-side substitution of rare earth metals were prepared with Ni metal loading of 10 wt.\% via impregnation method.}, language = {en} } @misc{DorneanuNolascoVassiliadisetal., author = {Dorneanu, Bogdan and Nolasco, Eduardo and Vassiliadis, Vassilios S. and Arellano-Garc{\´i}a, Harvey}, title = {Quantum annealing for global optimization in Chemical Engineering}, series = {Jahrestreffen "Prozess-, Apparate- und Anlagentechnik" - PAAT 2023, Frankfurt am Main}, journal = {Jahrestreffen "Prozess-, Apparate- und Anlagentechnik" - PAAT 2023, Frankfurt am Main}, pages = {15}, abstract = {Classical computing has experienced rapid growth in computational power, driven by the need to address increasingly complex industrial problems. The domain of global optimization plays a vital role in various applications, including optimal control, scheduling and assignment problems, or machine learning parameter selection. Currently, deterministic optimization techniques based on classical computing fail to deliver reasonable solutions within practical time constraints. Consequently, reliance on heuristic methods becomes common, albeit with no guarantee of solution quality. While ongoing algorithmic refinements lead to gradual enhancements in global optimization, they do little to address the fundamental issue of computational intractability. With the advent of quantum computing, a natural question arises: Can quantum methods offer advancements beyond classical approaches? Quantum annealing emerges as a promising subfield within quantum computing, necessitating the reformulation of problems as quadratic unconstrained binary optimization (QUBO) problems. In this contribution, a novel approach is introduced to transform relevant problems in Chemical Engineering into QUBO at two distinct levels of granularity. Subsequently, these problem systems are embedded within virtual quantum machines employing two different architectures. Additionally, a comparative analysis is performed, wherein the same problem is solved utilizing both classical global optimization methods based on metaheuristics and a hypothetical quantum annealer. The findings indicate that annealing-based solving methods exhibit the most potential, indicating their applicability to the transformed formulation Chemical Engineering problems.}, language = {en} } @misc{MarkowskiArellanoGarciaMeissneretal., author = {Markowski, Jens and Arellano-Garc{\´i}a, Harvey and Meißner, Andr{\´e} and Acker, J{\"o}rg}, title = {Comparative studies on the quality of recovered secondary graphites from the recycling of lithium-ion traction batteries}, series = {Sustainable Minerals}, journal = {Sustainable Minerals}, publisher = {Mining Engineering}, address = {Falmouth (UK)}, abstract = {Automotive technology is increasingly determined by drives based on electric motors in combination with batteries. The lithium-ion traction battery is a storage medium that combines high electrical efficiency with compact dimensions and relatively low weight. For the recycling of the cathode coatings (esp. Ni, Mn, Co) and peripheral battery components a variety of recycling options already exist. The graphite coating of the anodes has hardly been the focus of research activities to date. State of the art is currently the melting of the complete Copper-anode foils including graphite coating, whereby the graphite contributes only as a carbon carrier to the recycling of the copper. Separation and reuse of the very high-quality graphite on an industrial scale has not yet taken place. At the BTU, a methodology has been developed, with which recovered anode graphites from traction batteries can be comprehensively characterised chemically and mechanically-physically. On this basis, targeted preparation for secondary applications is possible. The secondary graphites achieve a quality that allows them to be reused as second-use anode material and for other applications.}, language = {en} } @misc{ArellanoGarciaSafdarLewisetal., author = {Arellano-Garc{\´i}a, Harvey and Safdar, Muddasar and Lewis, Allana and Radacsi, Norbert and Fan, Xianfeng and Huang, Yi}, title = {Superhydrophobic ZIF-67 with exceptional hydrostability}, series = {Materials Today Advances}, volume = {Vol. 20}, journal = {Materials Today Advances}, issn = {2590-0498}, doi = {10.1016/j.mtadv.2023.100448}, abstract = {In this work, cosolvent-stabilized superhydrophobic, highly hydrostable ZIF-67 was synthesized at room temperature using a facile, one-pot hydrothermal synthesis route, and the effect of cosolvent concentration on ZIF-67 crystal structure properties and hydrostability was studied systematically. The underlying mechanism for the cosolvent-supported hydrostability improvement was also proposed. Furthermore, the influence of hydrotreatment on the resultant ZIF-67s' catalytic performance was studied in the 'Sabatier reaction' for CO2 to synthetic natural gas (CH4) conversion.}, language = {en} } @misc{GonzalezCastanoMoralesNavarrodeMigueletal., author = {Gonzalez-Cast{\~a}no, Miriam and Morales, Carlos and Navarro de Miguel, Juan Carlos and Boelte, Jens-H. and Klepel, Olaf and Flege, Jan Ingo and Arellano-Garc{\´i}a, Harvey}, title = {Are Ni/ and Ni5Fe1/biochar catalysts suitable for synthetic natural gas production? A comparison with γ-Al2O3 supported catalysts}, series = {Green Energy \& Environment}, volume = {8}, journal = {Green Energy \& Environment}, number = {3}, issn = {2468-0257}, doi = {10.1016/j.gee.2021.05.007}, pages = {744 -- 756}, abstract = {Among challenges implicit in the transition to the post-fossil fuel energetic model, the finite amount of resources available for the technological implementation of CO2 revalorizing processes arises as a central issue. The development of fully renewable catalytic systems with easier metal recovery strategies would promote the viability and sustainability of synthetic natural gas production circular routes. Taking Ni and NiFe catalysts supported over γ-Al2O3 oxide as reference materials, this work evaluates the potentiality of Ni and NiFe supported biochar catalysts for CO2 methanation. The development of competitive biochar catalysts was found dependent on the creation of basic sites on the catalyst surface. Displaying lower Turn Over Frequencies than Ni/Al catalyst, the absence of basic sites achieved over Ni/C catalyst was related to the depleted catalyst performances. For NiFe catalysts, analogous Ni5Fe1 alloys were constituted over both alumina and biochar supports. The highest specific activity of the catalyst series, exhibited by the NiFe/C catalyst, was related to the development of surface basic sites along with weaker NiFe-C interactions, which resulted in increased Ni0:NiO surface populations under reaction conditions. In summary, the present work establishes biochar supports as a competitive material to consider within the future low-carbon energetic panorama.}, language = {en} } @incollection{GonzalezCastanoTarifaMonzonetal., author = {Gonz{\´a}lez-Casta{\~n}o, Miriam and Tarifa, Pilar and Monzon, Antonio and Arellano-Garc{\´i}a, Harvey}, title = {Valorization of unconventional CO2-rich feedstock via Reverse Water Gas Shift reaction}, series = {Circular Economy Processes for CO2 Capture and Utilization : Strategies and Case Studies}, booktitle = {Circular Economy Processes for CO2 Capture and Utilization : Strategies and Case Studies}, publisher = {Woodhead Publishing}, isbn = {9780323956697}, doi = {10.1016/B978-0-323-95668-0.00001-1}, pages = {307 -- 323}, abstract = {The implementation of novel CO2 valorization technologies is one of the most promising approaches towards the achievement of sustainable energy models. This chapter highlights the importance of carbon capture and utilization technologies and proposes novel approaches for the valorization of CO2-rich feedstock derived from thermochemical biomass conversion through the production of syngas mixtures via the Reverse Water Gas Shift reaction. After, this classification of the different types of nonconventional gases and biomass-treatment processes, we have also revised the fundamentals of the Reverse Water Gas Shift reaction and the impact of species commonly present in CO2-rich streams on the performance of the catalytic systems are also reviewed. Finally, a catalytic bi-functionalization approach that ensures larger CO productivity from simulated biomass-derived CO2-rich feedstock is demonstrated.}, language = {en} } @misc{SafdarDorneanuPaffetal., author = {Safdar, Muddasar and Dorneanu, Bogdan and Paff, Jessica Sophie and Arellano-Garc{\´i}a, Harvey}, title = {Structural formability of perovskite ABO3 oxide system synthesized via autocombustion technique, ruled by geometric factors}, series = {18th International Congress on Catalysis}, journal = {18th International Congress on Catalysis}, pages = {2}, language = {en} } @misc{JafariDorneanuArellanoGarcia, author = {Jafari, Mitra and Dorneanu, Bogdan and Arellano-Garc{\´i}a, Harvey}, title = {Machine learning application in kinetic studies: A review}, series = {18th International Congress on Catalysis}, journal = {18th International Congress on Catalysis}, pages = {2}, abstract = {Machine learning (ML) brings new opportunities in the field of heterogenous catalysis and reaction engineering. Here, the advancements brought by ML in the field of kinetic studies are reviewed.}, language = {en} } @misc{ShafieeMbuyaDorneanuetal., author = {Shafiee, Parisa and Mbuya, Christel-Olivier Lenge and Dorneanu, Bogdan and Arellano-Garc{\´i}a, Harvey}, title = {Novel approaches for preparation of 3D Ni-Al2O3 core with zeolite shell catalysts for dry reforming of methane}, series = {18th International Congress on Catalysis}, journal = {18th International Congress on Catalysis}, pages = {2}, language = {en} }