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Multiscale process systems engineering—analysis and design of chemical and energy systems from molecular design up to process optimization

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Frontiers of Chemical Science and engineering 2022年第2期16卷 137-140页

作者： Teng Zhou Kai Sundmacher Process Systems Engineering Max Planck Institute for Dynamics of Complex Technical SystemsD-39106 MagdeburgGermany Process Systems Engineering Otto-von-Guericke University MagdeburgD-39106 MagdeburgGermany

As indicated by Grossmann and Westerberg[1],a process system can be generally decomposed into hierarchical levels or scales at which different physical and/or chemical phenomena take place(see Fig.1).The first step of multiscale process modeling is to connect the molecular level with the phase level,where the main task is to model and predict the properties of fluid mixtures based on the atomic-or molecular-level ***,quantum chemical(QC)computation,molecular simulation,and equations of state are used to provide such ***,due to the ever-increasing number of available data and fast development of cheminformatics and machine learning tools,data-driven descriptor models have been developed and widely used for property predictions[2].

关键词： process chemical optimization

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process control Principles for Scalable Electrolysis systems 28

Process Control Principles for Scalable Electrolysis Systems

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28th IEEE International Conference on Emerging Technologies and Factory Automation, ETFA 2023

作者： Lorenz, Julius Klose, Anselm Lange, Hannes Kock, Tobias Urbas, Leon TUD Dresden University of Technology Process Control Systems Dresden Germany TUD Dresden University of Technology Process to Order Lab Dresden Germany TUD Dresden University of Technology Process Systems Engineering Group Dresden Germany

ISBN: (纸本)9798350339918

The scale up of hydrogen production to large scale production systems demands a structured approach to control these systems. With suitable control principles, optimization for operation can be achieved whilst maintaining flexibility. In this paper, existing control strategies are analyzed and compared for large scale electrolysis systems. It is argued, how modularization can enable the optimal distribution of set-points and enables the systems for capacity extension. An initial implementation in MATLAB is presented, showing the feasibility of the proposed power distribution concept. © 2023 IEEE.

关键词： process control

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Flexible process control for Scalable Electrolysis systems

Flexible Process Control for Scalable Electrolysis Systems

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2023 IEEE International Conference on Electrical, Computer and Energy Technologies, ICECET 2023

作者： Lorenz, Julius Klose, Anselm Lange, Hannes Kock, Tobias Urbas, Leon Process Control Systems Tud Dresden University of Technology Dresden Germany Process to Order Lab Tud Dresden University of Technology Dresden Germany Process Systems Engineering Group Tud Dresden University of Technology Dresden Germany

ISBN: (纸本)9798350327816

Large-scale water electrolysis systems are built from a multitude of stack units. These stack units have to be controlled during operation. The question arises how process control of the system can be designed in that way, that scalable, extendable but also optimal operation of the stack units becomes possible. To achieve this goal, existing process control strategies from literature are analyzed. The requirements resulting from the inherent numbering up of stack units are described and an approach for an adaptable optimized process control strategy considering the system properties is proposed. The proposed process control strategy is implemented in a modeled electrolysis system and evaluated regarding the stated criteria. The results could show, that the inherent modularization of electrolysis systems can be used in advantage for a scalable operation. © 2023 IEEE.

关键词： Modular Automation process control Water Electrolysis

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Architecture of Digital Twin for Automating Waste and Recycling Material Sorting process 29

Architecture of Digital Twin for Automating Waste and Recycl...

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29th IEEE International Conference on Emerging Technologies and Factory Automation, ETFA 2024

作者： Parbat, Shreyas Iqbal, Imam Viedt, Isabell Urbas, Leon Technische Universität Dresden Process Control Systems & Process Systems Engineering Group Dresden Germany

ISBN: (纸本)9798350361230

Waste and recycling material sorting is crucial for reducing environmental impact and promoting resource recovery. However, its complexity poses significant challenges, necessitating the development of effective sorting processes. Manual operation of these plants can be less efficient than automated systems. The first step toward automation is utilizing a Digital Twin, which combines fundamental principles and data-driven insights into the waste sorting process. To achieve this, the equipment involved in waste sorting plants can be analyzed in detail, focusing on operational settings and their impact on overall efficiency. Initially, a steady-state model of the plant is developed, followed by the implementation of advanced strategies like model predictive control. The model can be rigorously tested and refined using a case study on German post-consumer waste. The architecture of the Digital Twin, comprising various building blocks such as the modeling and simulation block, is being developed to transition away from manual operations. This Digital Twin aims to enhance sorting efficiency through offline and online optimization of operational set points, leading to a more sustainable and resource-efficient future. Through simulations and real-time data integration, a Digital Twin for the waste and recycling material process can aid with process design, fine-tuning, and plant automation. © 2024 IEEE.

关键词： Circular economy

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A projected Newton algorithm based on chemically allowed interval for chemical equilibrium computations

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Frontiers of Chemical Science and engineering 2024年第3期18卷 25-37页

作者： Hongbin Lu Shaohui Tao Xiaoyan Sun Li Xia Shuguang Xiang Institute of Process Systems Engineering College of Chemical EngineeringQingdao University of Science and TechnologyQingdao266042China

The chemical equilibrium equations utilized in reactive transport modeling are complex and nonlinear,and are typically solved using the Newton-Raphson *** this algorithm is known for its quadratic convergence near the solution,it is less effective far from the solution,especially for ill-conditioned *** such cases,the algorithm may fail to converge or require excessive *** address these limitations,a projected Newton method is introduced to incorporate the concept of *** method constrains the Newton step by utilizing a chemically allowed interval that generates feasible descending ***,we utilize the positive continuous fraction method as a preconditioning technique,providing reliable initial values for solving the *** numerical results are compared with those derived using the regular Newton-Raphson method,the Newton-Raphson method based on chemically allowed interval updating rules,and the bounded variable least squares method in six different test *** numerical results highlight the robustness and efficacy of the proposed algorithm.

关键词： chemical equilibrium reactive transport modeling numerical methods projected Newton method

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COSMO-RS screening of organic mixtures for membrane extraction of aromatic amines: TOPO-based mixtures as promising solvents

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Green Chemical engineering 2025年第02期6卷 263-274页

作者： Gilles Van Eygen Catherine Echezuria Anita Buekenhoudt Jo?o A.P.Coutinho Bart Van der Bruggen Patricia Luis Process Engineering for Sustainable Systems (ProcESS) Materials & Process Engineering (IMAP) Université catholique de Louvain Unit Separation and Conversion Technology Vlaamse Instelling voor Technologisch Onderzoek (VITO NV) CICECO-Aveiro Institute of Materials Chemistry DepartmentUniversity of Aveiro Research & Innovation Centre for Process Engineering (ReCIPE)

Aromatic amines are crucial in pharmaceuticals, but their synthesis is challenging due to unfavorable reaction equilibria and the use of costly, environmentally unfriendly methods. This study presents a membrane extraction（ME） process for rn srtu product removal（ISPR） of aromatic amines. Using a supported liquid membrane（SLM）,α-methylbenzylamine（MBA） and 1-methyl-3-phenylpropylamine（MPPA） were separated from isopropyl amine（IPA）. Conductor-like Screening Model for Real Solvents（COSMO-RS） was employed to screen over 200 organic mixtures, identifying twelve mixtures based on trioctylphosphine oxide（TOPO）, lidocaine, and menthol as solvent candidates, due to their hydrophobicity. These mixtures were analysed for critical solvent properties including density, viscosity, hydrophobicity, and H-bonding interactions. ME tests showed TOPO-thymol had the highest solvent residual and selectivity. Moreover, TOPO-thymol demonstrated solute fluxes of 9.0±3.0 g/（m2h） for MBA, 16.5±5.4 g/（m2h） for MPPA, and 0.7±0.3 g/（m2h） for IPA, with selectivity values of 12.4±0.8 for MBA/IPA and 22.8±1.4 for MPPA/IPA. Compared to undecane, which had lower selectivity values of 6.9±0.8 for MBA/IPA and 10.1±1.3 for MPPA/IPA, TOPO-thymol showed superior selectivity, indicating its promise as an extractant for ME applications.

关键词： Aromatic amines Membrane extraction COSMO-RS Supported liquid membranes TOPO-based solvents

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Construction of multifunctional lanthanum manganese mixed nanoparticles mediated by ionic liquids for selective aerobic oxidation of cyclohexane

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Rare Metals 2024年第5期43卷 2205-2221页

作者： Hao Li Rui-Rui Zhang Ke-Xin Li Shuang Wei Yu-Mei Liu Rui-Xia Liu Beijing Key Laboratory of Ionic Liquids Clean Process CAS Key Laboratory of Green Process and EngineeringState Key Laboratory of Multiphase Complex SystemsInstitute of Process EngineeringChinese Academy of SciencesBeijing 100190China University of Chinese Academy of Sciences Beijing 100049China

Selective oxidation of alkanes to produce highvalue chemicals is an essential strategy and means to realize efficient utilization of *** this work,a strategy of lanthanum manganese mixed metal oxides(LMMO)regulated via a facile ionic liquid(IL)-assisted hydrothermal method was proposed to construct the multifunctional catalysts,which exhibited excellent catalytic performance in the selective aerobic oxidation of *** 8.9%cyclohexane conversion with 90%KA oi(cyclohexanol and cyclohexanone)selectivity was achieved over the optimal LMMO catalyst under mild *** effects of anion type,carbon chain length and concentration of ILs on the structure and properties of catalysts were investigated through various characterizations,indicating the structure-directing and template effect of ILs on the multifunctional *** formation of self-assembled spherical nanoparticles followed the"dissolution-nucleation-proliferation"mechanism with the introduction of 1-butyl-3-methylimidazolium hydrogen sulfate,ascribing the synergistic effect between the microenvironment of ILs and the hydrothermal ***,the high reactive oxygen concentration redox capacity,and suitable basic sites of LMMO catalysts mediated by ILs enhance the activation of C-H bonds and molecular oxygen,simultaneously influencing the adsorption and desorption of the substrate.A comprehensive understanding of the high KA oil selectivity and radical reaction mechanism was elucidated based on in situ diffuse reflectance infrared Fourier transform spectroscopy(DRIFTS)and radical trapping *** recycling and regeneration experiments further illuminated that the removal of adsorbed cyclohexanone acting on the LMMO catalyst was the key to achieve high KA oil selectivity.

关键词： Ionic liquids Nanoparticle Multifunctional catalyst Cyclohexane oxidation

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A Prototype for Navigation in Signed Directed Graphs of Chemical processes 28

A Prototype for Navigation in Signed Directed Graphs of Chem...

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28th IEEE International Conference on Emerging Technologies and Factory Automation, ETFA 2023

作者： Hamedi, Nazanin Richter, Julia Schrank, Bernhard Lischinski, Eric Chen, Jiaxin Sun, Xiaoyu Klose, Anselm Urbas, Leon TU Dresden DFG RTG Conducive Design of Cyber Physical Systems Dresden Germany TU Dresden Process Control Systems Dresden Germany TU Dresden Process Control Systems Process-to-Order Lab Dresden Germany TU Dresden Process Control Systems & Process Systems Engineering Dresden Germany

ISBN: (纸本)9798350339918

Signed Directed Graphs (SDGs) are among the very beneficial, and well-known tools for fault diagnosis in chemical process plants. Based on the size of the process plant, their corresponding SDGs can be very large in size;and therefore, significantly difficult to navigate. Besides that, the recent advancement in semantic description of process structures and intelligent process and Instrumentation Diagrams (P&IDs), has led to the development of several computer tools for navigating in a process plant structure and examining the connectivity of different process equipment to each other. In this study a prototype for an intelligent P&ID, in which the SDG is considered to help the user understand the influence of process parameters on each other is developed. Requirements were derived and implemented as a click prototype, using Axure RP. The evaluation results indicate that despite the high understandability of the prototype, the cognitive efforts for linking the information derived from the SDG with the plant's P&ID scheme are still too high for achieving a good overall usability. © 2023 IEEE.

关键词： Directed graphs

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Operation Strategies for modular large-scale alkaline electrolysis systems 22

Operation Strategies for modular large-scale alkaline electr...

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22nd IEEE International Conference on Industrial Informatics, INDIN 2024

作者： Lange, Hannes Schirmer, Christioph Mock, Michael Viedt, Isabell Klose, Anselm Urbas, Leon Process Systems Engineering Group TUD Dresden University of Technology Dresden Germany Process Control Systems TUD Dresden University of Technology Dresden Germany

ISBN: (纸本)9798331527471

In this paper we compare different operation strategies for alkaline electrolyzis (AEL) systems using numeric simulation. We derived general models for mass and energy balances from literature and composed them into a model for an AEL system. Here we considered a numbered-up plant topology, containing multiple AEL stacks with single electrolyte distribution and gas separation systems. The gas impurities and achievable minimal load distribution were compared for the different operating strategies. The results were discussed and further conclusions for the operation of a homogeneous numbered-up AEL system were derived. © 2024 IEEE.

关键词： Electrolysis

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Far vs. Near: A Decision Framework for Cloud and Edge Use in the process Industry 22

Far vs. Near: A Decision Framework for Cloud and Edge Use in...

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22nd IEEE International Conference on Industrial Informatics, INDIN 2024

作者： Vogt, Lucas Charania, Zohra Urbas, Leon Process-to-Order Lab TU Dresden Dresden Germany Process Control Systems TU Dresden Dresden Germany

ISBN: (纸本)9798331527471

The technology readiness levels of cloud infrastructure and edge devices have increased significantly in recent years. This means that companies now have a growing number of computing environments at their disposal that could be suitable for the computing and control tasks involved in their production processes. Consequently, the need arises to select the best computing environment based on objective criteria and metrics. In order to create the basis for such a decision-making process, first an overview of the definitions and a comparison between edge and cloud environments is provided. Then a decision-making framework is derived that aims to facilitate this selection process. This is accomplished by providing a set of criteria that can be detailed to analyze a given use case. This analysis is then represented in a custom radar chart, which offers decision-makers a compact but meaningful representation of the decision space. Finally, the limits and future potentials of such a decision-making framework are discussed. © 2024 IEEE.

关键词： Cloud platforms

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