@misc{DorneanuZhangVassiliadisetal., author = {Dorneanu, Bogdan and Zhang, Sushen and Vassiliadis, Vassilios S. and Arellano-Garc{\´i}a, Harvey}, title = {Optimizing deep neural networks through hierarchical multiscale parameter tuning}, series = {Computer Aided Chemical Engineering}, volume = {53}, journal = {Computer Aided Chemical Engineering}, issn = {1570-7946}, doi = {10.1016/B978-0-443-28824-1.50155-1}, pages = {925 -- 930}, abstract = {Deep neural networks (DNNs) are frequently employed for information extraction in big data applications across various domains; however, their application in real-time industrial systems is hindered by constraints such as limited computational, storage capacity, energy availability, and time constraints. This contribution introduces the development of a novel hierarchical multiscale framework for the training of DNNs that incorporates neural sensitivity analysis for the automatic and selective training of neurons evaluated to be the most effective. This alternative training methodology generates local minima that closely match or surpass those achieved by traditional approaches, such as the backpropagation method, utilizing identical starting points for comparative purposes.}, language = {en} } @misc{VassiliadisMappasEspaasetal., author = {Vassiliadis, Vassilios S. and Mappas, Vassileios and Espaas, Tomas A. and Dorneanu, Bogdan and Isafiade, Adeniyi and M{\"o}ller, Klaus and Arellano-Garc{\´i}a, Harvey}, title = {Reloading process systems engineering within chemical engineering}, series = {Chemical Engineering Research and Design}, volume = {209}, journal = {Chemical Engineering Research and Design}, doi = {10.1016/j.cherd.2024.07.066}, pages = {380 -- 398}, abstract = {Established as a sub-discipline of Chemical Engineering in the 1960s by the late Professor R.W.H. Sargent at Imperial College London, Process Systems Engineering (PSE) has played a significant role in advancing the field, positioning it as a leading engineering discipline in the contemporary technological landscape. Rooted in Applied Mathematics and Computing, PSE aligns with the key components driving advancements in our modern, information-centric era. Sargent's visionary foresight anticipated the evolution of early computational tools into fundamental elements for future technological and scientific breakthroughs, all while maintaining a central focus on Chemical Engineering. This paper aims to present concise and concrete ideas for propelling PSE into a new era of progress. The objective is twofold: to preserve PSE's extensive and diverse knowledge base and to reposition it more prominently within modern Chemical Engineering, while also establishing robust connections with other data-driven engineering and applied science domains that play important roles in industrial and technological advancements. Rather than merely reacting to contemporary challenges, this article seeks to proactively create opportunities to lead the future of Chemical Engineering across its vital contributions in education, research, technology transfer, and business creation, fully leveraging its inherent multidisciplinarity and versatile character.}, language = {en} } @misc{SohailRiedelDorneanuetal., author = {Sohail, Norman and Riedel, Ramona and Dorneanu, Bogdan and Arellano-Garc{\´i}a, Harvey}, title = {Prolonging the Life Span of Membrane in Submerged MBR by the Application of Different Anti-Biofouling Techniques}, series = {Membranes}, volume = {13}, journal = {Membranes}, number = {2}, issn = {2077-0375}, doi = {10.3390/membranes13020217}, abstract = {The membrane bioreactor (MBR) is an efficient technology for the treatment of municipal and industrial wastewater for the last two decades. It is a single stage process with smaller footprints and a higher removal efficiency of organic compounds compared with the conventional activated sludge process. However, the major drawback of the MBR is membrane biofouling which decreases the life span of the membrane and automatically increases the operational cost. This review is exploring different anti-biofouling techniques of the state-of-the-art, i.e., quorum quenching (QQ) and model-based approaches. The former is a relatively recent strategy used to mitigate biofouling. It disrupts the cell-to-cell communication of bacteria responsible for biofouling in the sludge. For example, the two strains of bacteria Rhodococcus sp. BH4 and Pseudomonas putida are very effective in the disruption of quorum sensing (QS). Thus, they are recognized as useful QQ bacteria. Furthermore, the model-based anti-fouling strategies are also very promising in preventing biofouling at very early stages of initialization. Nevertheless, biofouling is an extremely complex phenomenon and the influence of various parameters whether physical or biological on its development is not completely understood. Advancing digital technologies, combined with novel Big Data analytics and optimization techniques offer great opportunities for creating intelligent systems that can effectively address the challenges of MBR biofouling.}, language = {en} } @misc{DorneanuHeinzelmannSchnitzleinetal., author = {Dorneanu, Bogdan and Heinzelmann, Norbert and Schnitzlein, Klaus and Arellano-Garc{\´i}a, Harvey}, title = {BasMo - An interactive approach to modelling of trickle bed reactors}, series = {Jahrestreffen der "Prozess-, Apparate- und Anlagentechnik", 21.-22. November 2022, Frankfurt am Main}, journal = {Jahrestreffen der "Prozess-, Apparate- und Anlagentechnik", 21.-22. November 2022, Frankfurt am Main}, abstract = {The trickle bed reactor (TBR), in which gas and liquid flow downward through a packed bed to undergo chemical reactions, is a frequently used solution for industrial multiphase exothermic catalytic reactions (e.g., hydrogenation, oxidation, etc.) due to flexibility and simplicity of operation and large annual throughput (Tan et al., 2021). They have significant advantages with respect to other solutions, but they also show complex behaviour, with uncertainties in catalyst heterogeneity, packing, fluid flow, and transport parameters, resulting in its modelling being highly challenging (Azarpour et al., 2021). In this contribution, the development of an interactive toolbox for the simulation of TBRs, based on the work of Schwidder \& Schnitzlein (2012) is introduced. The implementation uses a modular and flexible setup, mirroring the multiscale nature of the phenomena tacking place in the reactor, from large scale of the reactor to the medium and low scale of the particle bed, fluid flow, as well as fluid-solid and fluid-fluid interactions, including chemical reactions. The toolbox enables implementation of complex geometries of the catalyst particles, enabled by a novel representation of the surface mesh. Validation using experimental data shows that the model is able to reliably predict the performance of the catalytic TBR.}, language = {en} } @misc{StraubDorneanuArellanoGarcia, author = {Straub, Adrian and Dorneanu, Bogdan and Arellano-Garc{\´i}a, Harvey}, title = {Towards a novel concept for solid energy storage}, series = {Computer Aided Chemical Engineering}, volume = {Vol. 52}, journal = {Computer Aided Chemical Engineering}, issn = {1570-7946}, doi = {10.1016/B978-0-443-15274-0.50472-8}, pages = {2965 -- 2970}, abstract = {In this contribution, the model-based development of a novel process concept for the storage and release of ammonia in solids is proposed. The concept is validated by means of the Aspen Plus® process simulator. As a promising prospect, Hexaaminenickel(II) chloride is selected. After a preparative stage, the process can cycle between the storage and release of energy. The process is split in a reaction and a separation section, in such a way that the same equipment is used for both storage and release steps. Sensitivity analysis and design parameter optimization are used to determine key process parameters. The operation ranges from standard conditions (25 °C and 1 atm) to temperatures not higher than 120 °C. Moreover, the simulation results show that it is possible to store over 50\% of the base material in form of ammonia, equivalent to almost 10 wt.\% hydrogen, placing the concept within the specific system targets set by the U.S. Department of Energy.}, language = {en} } @misc{DorneanuMiahMechlerietal., author = {Dorneanu, Bogdan and Miah, Sayeef and Mechleri, Evgenia and Arellano-Garc{\´i}a, Harvey}, title = {Multiobjective optimization of distributed energy systems design through 3E (economic, environmental and exergy) analysis}, series = {Computer Aided Chemical Engineering}, volume = {Vol. 52}, journal = {Computer Aided Chemical Engineering}, issn = {1570-7946}, doi = {10.1016/B978-0-443-15274-0.50473-X}, pages = {2971 -- 2976}, abstract = {Distributed energy systems (DES) are promising alternative to conventional centralized generation, with multiple financial incentives in many parts of the world. Current approaches focus on the design optimization of a DES through economic and environmental cost minimization. However, these two criteria alone do not satisfy long-term sustainability priorities of the system. The novelty of this paper is the simultaneous investigation of economic, environmental and exergetic criteria in the modelling of DES through the two most commonly used solution methodologies for solving multi-objective optimization problems - the weighted sum and the epsilon-constraint methods. Out of the set of Pareto optimal solutions, a best-compromised solution is chosen using the fuzzy-based method. Numerical results reveal reduction of around 93\% and 89-91\% in environmental and primary exergy input, respectively.}, language = {en} } @misc{AlvesAmorimDorneanuValverdePontesetal., author = {Alves Amorim, Ana Paula and Dorneanu, Bogdan and Valverde Pontes, Karen and Arellano-Garc{\´i}a, Harvey}, title = {A framework for decision-making to encourage utilization of residential distributed energy systems in Brazil}, series = {Computer Aided Chemical Engineering}, volume = {Vol. 52}, journal = {Computer Aided Chemical Engineering}, issn = {1570-7946}, doi = {10.1016/B978-0-443-15274-0.50481-9}, pages = {3019 -- 3024}, abstract = {The Distributed Energy Systems (DES) or microgrid arose from the need to reduce greenhouse gases (GHG) emitted into the atmosphere by burning fossil fuels to generate energy. Reduction of energy losses, reconfiguration of the protection system and reduction of costs, and optimizing the configuration of these systems is recommended. Despite new research in literature, there is still a lack of optimization models that address the Brazilian reality. Therefore, the objective of this work is to introduce a decision-making framework for the design and operation of residential DES that takes into account the particularities of Brazil, based on mixed-integer programming models. The applicability of the framework is tested on a case study of a residential DES of 5 houses, located in Salvador, and used to compare scenarios pre- and post-COVID-19. The results show significant reduction in total annual cost and GHG emissions versus the base case without DES. This indicates that, although the country has a mostly "clean" energy matrix due to the use of hydroelectric plants, DES can enable improvement in residential electricity generation.}, language = {en} } @misc{DorneanuMashamKeykhaetal., author = {Dorneanu, Bogdan and Masham, Elliot and Keykha, Mina and Mechleri, Evgenia and Cole, Rosanna and Arellano-Garc{\´i}a, Harvey}, title = {Assessment of centralised and localised ice cream supply chains using neighbourhood flow configuration models}, series = {Supply Chain Analytics}, volume = {Vol. 4}, journal = {Supply Chain Analytics}, doi = {10.1016/j.sca.2023.100043}, abstract = {Traditional food supply chains are often centralised and global in nature, entailing substantial resource consumption. However, in the face of growing demand for sustainability, this strategy faces significant challenges. Adoption of localised supply chains is deemed a more sustainable option, yet its efficacy requires verification. Supply chain analytics methodologies provide invaluable tools to guide decisions regarding inventory management, demand forecasting and distribution optimisation. These solutions not only enhance facilitate operational efficiency, but also pave the way for cost reduction, further aligning with sustainability objectives. This research introduces a novel decision-making approach anchored in mixed integer linear programming (MILP) and neighbourhood flow models defined in cellular automata to compare the environmental benefits and vulnerability to disruption of these two chain configurations. Additionally, a comprehensive cost analysis is integrated to assess the economic feasibility of incorporating layout changes that enhance supply chain sustainability. The proposed framework is applied on an ice cream supply chain across England over a one-year timeframe. The findings indicate the superiority of the localised configuration in terms of economic benefits, leading to savings exceeding \pounds 1 million, alongside important reductions in environmental impact. However, in terms of resilience, the traditional configuration remains superior in three out of the four examined scenarios.}, language = {en} } @misc{CunhaCordeiroSafdarAquinoetal., author = {Cunha Cordeiro, Jos{\´e} Luiz and Safdar, Muddasar and Aquino, Gabrielle S. and Silva, Jefferson S. and Paff, Jessica Sophie and Valverde Pontes, Karen and Dorneanu, Bogdan and Arellano-Garc{\´i}a, Harvey and Mascarenhas, Artur Jos{\´e}}, title = {Sustainable hydrogen production via biogas reforming over NiO-MxOy - Al2O3 catalysts (M = Na, K, Ca and Mg)}, series = {22 Congreso Brasileiro de Catalise}, journal = {22 Congreso Brasileiro de Catalise}, abstract = {A sustainable way to generate hydrogen is through dry biogas reforming, which uses methane gas and carbon dioxide to produce hydrogen. This study reveals partial results of the dry reforming of biogas in NiO-MxOy-Al2O3 catalysts (M=Na, K, Ca and Mg). The CO2 conversion varied between 79\% and 94\%, the CH4 conversion between 58\% and 75\%, the H2/CO ratio between 0.98 and 1.15 and the H2 yield between 37\% and 45\%. These values ​​surpass literary references and the industrial catalyst, highlighting the promise of these materials for sustainable hydrogen production. The catalyst with Ca stood out due to its higher surface basicity, exhibiting the best conversion results and yield in H2.}, language = {en} } @misc{SafdarShezadDorneanuetal., author = {Safdar, Muddasar and Shezad, Nasir and Dorneanu, Bogdan and Jafari, Mitra and Shashank Bhat, Sharvendu and Akhtar, Farid and Arellano-Garc{\´i}a, Harvey}, title = {Dry Reforming of Methane for the Syngas Production Catalyzed by Ni-doped Perovskites}, series = {15Th European Congress on Katakysis EUROPACAT2023}, journal = {15Th European Congress on Katakysis EUROPACAT2023}, abstract = {different perovskite-type supports considering ABO3 (such as A= Al, La with B=Ce and A=Mg, Mn with B=Zr) were prepared via the sol-gel method. Ni metal loading of 10 wt.\% was deposited on prepared perovskite supports via the impregnation method. The catalysts were characterized using XRD and FTIR techniques. The DRM activity was carried out in a tubular reactor as described in our previous study [5]. The catalytic performance was assessed in the temperature range of 500-700 ◦C, CH4/CO2 = 1/1 and under GHSV of 12,000 h-1. Among the prepared catalysts, Ni-doped perovskite combination (i.e. A=Mg with B=Zr)O3-δ exhibited higher (CH4, CO2) conversion ca. (69, 59) percent and syngas yield of ca. (H2/CO =0.72) at 700 oC. This indicates that the magnesium zirconate perovskite catalyst established strong interfacial metal-support interaction, redox properties and surface basic sites that linked with good performance of the catalyst during DRM process.}, language = {en} } @misc{MappasVassiliadisDorneanuetal., author = {Mappas, Vassileios and Vassiliadis, Vassilios S. and Dorneanu, Bogdan and Arellano-Garc{\´i}a, Harvey}, title = {Use of Multistage Optimal Control Principles for Novel Design and Implementation of Classical Controllers}, series = {AIChE Annual Meeting}, journal = {AIChE Annual Meeting}, abstract = {Classical controllers, such as Proportional-Integral (PI) and Proportional-Integral Derivative (PID) controllers, are the most long-established and widely used in industry. Various methods for tuning these types of controllers exist (Ziegler et al., 1942; Blondin et al., 2018; Do et al., 2021), and up to this point, there is no fruitful avenue to improve their performance. In this contribution, a new approach for PI and PID controller implementation, based on a Multistage Optimal Control (MSOCP) approach is introduced. Our approach incorporates path and end-point constraints during its controller tuning phase, as well as parameter and disturbance uncertainty. The proposed framework is applied for different case studies and is able to reject any disturbances introduced to the examined systems, with or without uncertainty, satisfies end-point constraints and exhibits quicker response for switching steady states, compared to classical methods. Other aspects of controller design and incorporation within industrial process models, as related to using rigorous optimization methodologies and implementations, will further be highlighted within the context of the PI and PID controllers.}, language = {en} } @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{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{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} } @misc{CunhaCordeiroSilvadeAquinoSantosdaSilvaetal., author = {Cunha Cordeiro, Jos{\´e} Luiz and Silva de Aquino, Gabrielle and Santos da Silva, Jefferson and Safdar, Muddasar and Dorneanu, Bogdan and Arellano-Garc{\´i}a, Harvey and Valverde Pontes, Karen and Santos Mascarenhas, Artur Jos{\´e}}, title = {Estudo do efeito do suporte em catalisadores de Ni preparados pelo m{\´e}todo da combust{\~a}o aplicados na reforma a seco do biog{\´a}s para produ{\c{c}}{\~a}o de hidrog{\^e}nio sustent{\´a}vel}, series = {63rd Brazilian Chemistry Congress}, journal = {63rd Brazilian Chemistry Congress}, pages = {11}, language = {pt} }