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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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Methanation of renewable hydrogen within biogas reactors-A process systems engineering approach 21

Methanation of renewable hydrogen within biogas reactors-A p...

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21st International Congress of Chemical and process engineering, CHISA 2014 and 17th Conference on process Integration, Modelling and Optimisation for Energy Saving and Pollution Reduction, PRES 2014

作者： Bensmann, A. Hanke-Rauschenbach, R. Heyer, R. Kohrs, F. Benndorf, D. Sundmacher, K. Otto von Guericke University Magdeburg Institute of Process Engineering Universitäts-platz 2 Magdeburg39106 Germany Max Planck Institute for Dynamics of Complex Technical Systems Sandtorstr. 1 Magdeburg39106 Germany

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Intelligent systems in process engineering: A review

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COMPUTERS & CHEMICAL engineering 1996年第6-7期20卷 743-791页

作者： Stephanopoulos, G Han, C Laboratory for Intelligent Systems in Process Engineering Department of Chemical Engineering Massachusetts Institute of Technology Cambridge MA 02139 U.S.A.

The purpose of this review is three-fold. First, sketch the directions that research and industrial applications of ''intelligent systems'' have taken in several areas of process engineering. Second, identify the emerging trends in each area, as well as the common threads that cut across several domains of inquiry. Third, stipulate research and development themes of significant importance for the future evolution of ''intelligent systems'' in process engineering. The paper covers the following seven areas: diagnosis of process operations;monitoring and analysis of process trends;intelligent control;heuristics and logic in planning and scheduling of process operations;modeling languages, simulation, and reasoning;intelligence in scientific computing;knowledge-based engineering design. Certain trends seem to be common and will (in all likelihood) characterize the nature of the future deployment of ''intelligent systems''. These trends are: (1) Specialization to narrowly defined classes of problems. (2) Integration of multiple knowledge representations, so that all of relevant knowledge is captured and utilized. (3) Integration of processing methodologies, which tends to blur the past sharp distinctions between AI-based techniques and those from operations research, systems and control theory, probability and statistics. (4) Rapidly expanding range of industrial applications with significant increase in the scope of engineering tasks and size of problems.

关键词： Chemical engineering

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MODEL LA - A MODELING LANGUAGE FOR process engineering .2. MULTIFACETED MODELING OF processING systems

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COMPUTERS & CHEMICAL engineering 1990年第8期14卷 847-869页

作者： STEPHANOPOULOS, G HENNING, G LEONE, H Laboratory for Intelligent Systems in Process Engineering Department of Chemical Engineering Massachusetts Institute of Technology Cambridge MA 02139 U.S.A.

Multifaceted (multiview, multicontext, multilevel) modeling of processing systems is a central requirement for further automation of process engineering tasks. This paper describes how the formal framework of ***., established in Part I, is being used to construct multifaceted models of processing systems. More specifically, it shows how ***. (a) can access multiple views of a model; (b) generate contextual models; and (c) establish consistency among multiple, concurrent models developed at different levels of abstraction. The procedures carrying out these operations are described and a series of illustrations is used to clarify the various concepts.

关键词： Chemical Operations

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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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Optimization of batch cooling crystallization systems considering crystal growth,nucleation and *** I:Simulation

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Particuology 2025年第1期96卷 84-96页

作者： Qilei Xu Bin Lian Yan Long Baoming Shan Xuezhong Wang Fangkun Zhang College of Automation and Electronic Engineering Qingdao University of Science&TechnologyQingdao266061China School of Chemical and Process Engineering University of LeedsLeedsLS29JTUnited Kingdom Centre for Pharmaceutical and Crystallization Process Systems Engineering School of Chemical EngineeringBeijing Institute of Petrochemical TechnologyBeijing102617China

Optimal control of batch crystallization systems is still a focus and hot topic in the field of industrial crystallization, which seriously affects the consistency of batch product quality. In this paper, a new method with a new objective function and improved optimization algorithm was proposed for optimization of crystal size distribution (CSD) in case of fine crystals occurrence. The new objective function was developed with better margin metric and weighting technique to minimize fine crystal mass, meanwhile, a newly constructed sinusoidal weight function was introduced to improve the particle swarm optimization (PSO) algorithm. A precise control of CSD with suppressed numerical discrepancy caused by fine crystals removal was developed by combining seed recipe and temperature-swing. In addition, the effects of temperature curve segments on CSD during process optimization were systematically investigated to achieve optimal results. Two typical batch cooling crystallization systems were used to verify the effectiveness of the proposed method in controlling product CSD while minimizing fine crystal mass. Results demonstrated that the desired product CSD can be achieved with minor errors while the fine crystals could be shrunk to be negligible, i.e., the fine crystal mass and number can be reduced by over 90%. This work has an important guiding significance for the removal of fine crystals in industrial crystallization processes, especially when only operational optimization rather than equipment updating is considered.

关键词： Crystal size distribution Optimization Objective function Fine crystals removal Batch crystallization

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A brief review of preparation and applications of monolithic aerogels in atmospheric environmental purification

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Journal of Environmental Sciences 2025年第3期149卷 209-220页

作者： Linfeng Nie Shuangde Li Mengjie Cao Ning Han Yunfa Chen State Key Laboratory of Multiphase Complex Systems Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China Key Laboratory of Science&Technology on Particle Materials Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China

Monolithic aerogels are promising candidates for use in atmospheric environmental purification due to their structural advantages,such as fine building block size together with high specific surface area,abundant pore structure,***,monolithic aerogels possess a unique monolithic macrostructure that sets them apart from aerogel powders and nanoparticles in practical environmental clean-up *** review delves into the available synthesis strategies and atmospheric environmental applications of monolithic aerogels,covering types of monolithic aerogels including SiO_(2),graphene,metal oxides and their combinations,along with their preparation *** particular,recent developments for VOC adsorption,CO_(2)capture,catalytic oxidation of VOCs and catalytic reduction of CO_(2)are ***,challenges and future opportunities for monolithic aerogels in the atmospheric environmental purification field are *** reviewprovides valuable insights for designing and utilizing monolithic aerogel-based functional materials.

关键词： Monolithic aerogel Environmental purification Catalysis Adsorption

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Single-Electrode Electrostatic Repulsion Phenomenon for Remote Actuation and Manipulation

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Research 2025年第1期2024卷 333-345页

作者： Wei Tang Dong Yan Kecheng Qin Xinyu Guo Yiding Zhong Huxiu Xu Huayong Yang Jun Zou State Key Laboratory of Fluid Power and Mechatronic Systems Zhejiang UniversityHangzhouChina School of Mechanical Engineering Zhejiang UniversityHangzhouChina Institute of Process Equipment College of Energy EngineeringZhejiang UniversityHangzhouChina

One of the fundamental principles of electrostatics is that an uncharged object will be attracted to a charged object through electrostatic induction as the two approaches one *** refer to the charged object as a single electrode and examine the scenario where a positive voltage is *** of electrostatic induction phenomenon,single-electrode electrostatics only generates electrostatic attraction ***,we discover that single-electrode electrostatics can generate electrostatic repulsion forces and define this new phenomenon as single-electrode electrostatic repulsion *** investigate the fundamental electrostatic phenomena,giving a curve of electrostatic force versus voltage and then defining 3 *** actuation and manipulation are essential technologies that are of enormous concern,with tweezers playing an important *** tweezers designed on the basis of external fields of optics,acoustics,and magnetism can be used for remote actuation and manipulation,but some inherent drawbacks still *** would benefit greatly from our discovery in *** the basis of this discovery,we propose the concept of electrostatic tweezers,which can achieve noncontact and remote actuation and *** characterizations and successful applications in metamaterials,robots,and manipulating objects demonstrated that electrostatic tweezers can produce large deformation rates(>6,000%),fast actuation(>100 Hz),and remote manipulating distance(~15 cm)and have the advantages of simple device structure,easy control,lightweight,no dielectric breakdown,and low *** work may deepen people's understanding of single-electrode electrostatics and opens new opportunities for remote actuation and manipulation.

关键词： electrostatic induction remote actuation single electrode single electrode electrostatics charged object electrostatic repulsion

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Computational study of the effect of friction coefficients and particle shape on the repose angle and porosity of sinter piles

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Particuology 2025年第3期98卷 231-240页

作者： Meng Li Yaowei Yu Henrik Saxén Process and Systems Engineering Laboratory Faculty of Science and EngineeringÅbo Akademi University20500TurkuFinland State Key Laboratory of Advanced Special Steel Shanghai Key Laboratory of Advanced FerrometallurgySchool of Materials Science and EngineeringShanghai University200444ShanghaiChina

Shape has an undeniable impact on particle behaviour,and the shapes of naturally occurring granular matter are typically *** studies of irregularly shaped particles are challenging but necessary to gain a better understanding of the flow of particulate *** study focuses on the behaviour of irregular sinter particles and applies the discrete element method to examine the effects of static and rolling friction coefficients and particle shape on the angle of repose and porosity of sinter piles.A three-dimensional model of an irregular sinter particle reconstructed by close-range photogrammetry served as the template for generating multi-sphere particles with varying numbers of sub-spheres(1,3,7,22,and 135)and sphericity ranging from 1 to *** of particle piles were conducted for a range of values of the coefficients of static and rolling *** results indicate that the angle of repose increases with static friction and also increases with rolling friction coefficient when it is lower than the static *** angle of repose shows clear dependence on particle shape,particularly for lower rolling friction *** friction coefficients for particles of five different shapes were individually determined through bulk calibration,and irregularly shaped particles in DEM were found to require lower friction *** was marginally affected by the static and rolling friction coefficients for spherical particles,while non-spherical particles showed porosity increasing with the rolling friction *** relationship between particle sphericity and porosity was nonlinear:as sphericity decreases from 1.00 to 0.69,the porosity first decreases to a minimum and then *** findings confirmed that both friction and particle shape have a significant influence on the structure of sinter piles,with implications for material handling and processing in industrial applications.

关键词： Sinter Discrete element method Friction coefficients Particle shape Repose angle Porosity

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Boosting electrochemical reduction of CO_(2)to CO using molecule-regulated Ag nanoparticle in ionic liquids

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Green Energy & Environment 2025年第4期10卷 813-820页

作者： Fangfang Li Kuilin Peng Chongyang Jiang Shaojuan Zeng Xiangping Zhang Xiaoyan Ji Energy Engineering Division of Energy ScienceLuleåUniversity of TechnologyLuleå97187Sweden Beijing Key Laboratory of Ionic Liquids Clean Process State Key Laboratory of Multiphase Complex SystemsInstitute of Process EngineeringChinese Academy of SciencesBeijing100190China College of Chemical Engineering and Environment China University of PetroleumBeijing102249China

Electrochemical reduction of CO_(2)is a promising approach to convert CO_(2)to high-valued chemicals and ***,developing efficient electrocatalysts featuring desirable activity and selectivity is still a big *** this work,a strategy of introducing functionalized molecules with desirable CO_(2)affinity to regulate Ag catalyst for promoting electrochemical reduction of CO_(2)was ***,3-mercapto-1,2,4-triazole was introduced onto the Ag nanoparticle(Ag-m-Triz)for the first time to achieve selectively converting CO_(2)to carbon monoxide(CO).This Ag-m-Triz exhibits excellent performance for CO_(2)reduction with a high CO Faradaic efficiency(FECO)of 99.2%and CO partial current density of 85.0 mA cm^(-2)at-2.3 V ***/Agt in H-cell when combined with the ionic liquid-based electrolyte,30 wt%1-butyl-3-methylimidazolium hexafluorophosphate([Bmim][PF6])-65 wt%acetonitrile(AcN)-5 wt%H2O,which is 2.5-fold higher than the current density in Ag-powder under the same *** studies confirm that the significantly improved performance of Ag-m-Triz originates from(i)the stronger adsorption ability of CO_(2)molecule and(ii)the weaker binding energy to form the COOH*intermediate on the surface of Ag-m-Triz compared with the Ag-powder catalyst,which boosts the conversion of CO_(2)to *** research provides a facile way to regulate electrocatalysts for efficient CO_(2)reduction by introducing functionalized molecules.

关键词： CO_(2)reduction CO Electrochemical Molecule-regulated Silver Ionic liquid

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