Computers & Chemical Engineering最新文献

{"title":"Decision rule-based method for multiparametric linear programming","authors":"Said S. Rahal ,&nbsp;Zukui Li ,&nbsp;Dimitri J. Papageorgiou ,&nbsp;Abdallah AlShammari","doi":"10.1016/j.compchemeng.2025.109157","DOIUrl":"10.1016/j.compchemeng.2025.109157","url":null,"abstract":"<div><div>Multiparametric linear programming involves the solution of linear programming problems with parametric uncertainty. The optimal exact decisions and cost values are defined, in each region, as affine functions of the uncertain parameters. The solution, developed off-line, provides an attractive alternative for conventional on-line solution methods. Nevertheless, exact methods face significant challenges in solving problems with large number of decision variables and uncertain parameters. As the solution time and the required memory resources grow to levels that exceed practical or manageable limits, their reliability for large-scale applications comes into question. In this work, we propose a novel method to approximate the solution of multiparametric linear programming problems, under right-hand uncertainty, using a decision rule-based method. We introduce a decision rule leveraging the rectified linear units (ReLUs) found in artificial neural networks. The computational cost of the approximation technique is shown to be significantly less than that of the exact parametric solution with a reduction of one to two orders of magnitude. Notably, the memory resource required by the approximate solution is significantly less. For a given instance, the exact method required 519.9 GB of memory estimate, not accessible by common computing machines, to process the complete solution, while the approximate solution required less than 16 GB. We present a branching algorithm to enhance the approximation quality for specific subregions of the uncertainty space. We empirically show that our branching algorithm yields exponential increases in the solution quality at the expense of only a linear increase in the computational cost.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"199 ","pages":"Article 109157"},"PeriodicalIF":3.9,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143906737","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"FaultExplainer: Leveraging large language models for interpretable fault detection and diagnosis","authors":"Abdullah Khan,&nbsp;Rahul Nahar,&nbsp;Hao Chen,&nbsp;Gonzalo E. Constante Flores,&nbsp;Can Li","doi":"10.1016/j.compchemeng.2025.109152","DOIUrl":"10.1016/j.compchemeng.2025.109152","url":null,"abstract":"<div><div>Machine learning algorithms are increasingly being applied to fault detection and diagnosis (FDD) in chemical processes. However, existing data-driven FDD platforms often lack interpretability for process operators and struggle to identify root causes of previously unseen faults. This paper presents <em>FaultExplainer</em>, an interactive tool designed to improve fault detection, diagnosis, and explanation in the Tennessee Eastman Process (TEP). <em>FaultExplainer</em> integrates real-time sensor data visualization, Principal Component Analysis (PCA)-based fault detection, and identification of top contributing variables within an interactive user interface powered by large language models (LLMs). We evaluate the LLMs’ reasoning capabilities in two scenarios: one where historical root causes are provided, and one where they are not to mimic the challenge of previously unseen faults. Experimental results using GPT-4o and o1-preview models demonstrate the system’s strengths in generating plausible and actionable explanations, while also highlighting its limitations, including reliance on PCA-selected features and occasional hallucinations.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"199 ","pages":"Article 109152"},"PeriodicalIF":3.9,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143903631","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Techno-economic analysis of an integrated process for cyanobacteria-based nutrient recovery from livestock waste","authors":"Leonardo D. González ,&nbsp;Brenda Cansino-Loeza ,&nbsp;Theodore A. Chavkin ,&nbsp;Justin D. Gay ,&nbsp;Rebecca A. Larson ,&nbsp;Brian F. Pfleger ,&nbsp;Victor M. Zavala","doi":"10.1016/j.compchemeng.2025.109149","DOIUrl":"10.1016/j.compchemeng.2025.109149","url":null,"abstract":"<div><div>The dairy industry operates as a linear economy in which large amounts of non-renewable energy and mining resources are used for the production of synthetic chemical fertilizers (e.g., phosphate rock and ammonia). Moreover, significant greenhouse gas emissions and nutrient emissions result from the improper management of manure waste, leading to the simultaneous degradation of valuable air, soil, and water resources. In this work, we present a techno-economic analysis (TEA) framework to investigate the viability of an integrated process that aims to recover nutrients from dairy manure. A central tenet of the proposed process (which we call ReNuAl) is that it uses cyanobacteria (CB) as a key integrative component that simultaneously: (i) harnesses renewable energy to capture waste nutrients and (ii) captures carbon dioxide that results the anaerobic digestion of waste. In this way, ReNuAl provides a pathway to a more circular fertilizer economy that helps manage air and water pollution. Our TEA framework is used to evaluate the phosphorus recovery costs (PRC) under varying levels of process integration. Our analysis reveals that ReNuAl reduces emissions by 57% compared to land-application of manure and has a PRC of $119/kg. A sensitivity analysis show that the PRC can be reduced if P density is improved. This analysis highlights key aspects of the process that have the most impact on economic/environmental performance and to provide performance targets for new CB strain variants.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"199 ","pages":"Article 109149"},"PeriodicalIF":3.9,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143906735","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Improving Round Trip Efficiency (RTE) in liquid air energy storage by integration with external thermal energy sources","authors":"Siyue Ren ,&nbsp;Truls Gundersen ,&nbsp;Zhongxuan Liu ,&nbsp;Ruiqi Wang ,&nbsp;Ting He ,&nbsp;Zhimin Tan ,&nbsp;Xiao Feng ,&nbsp;Yating Zhang","doi":"10.1016/j.compchemeng.2025.109168","DOIUrl":"10.1016/j.compchemeng.2025.109168","url":null,"abstract":"<div><div>As a promising large-scale electricity storage system, Liquid Air Energy Storage (LAES) has the advantage of being geographically unconstrained, with a considerable potential to improve energy efficiency by integrating with external sources of thermal energy. In this work, the Stirling Engine (SE) and using LNG and solar energy are introduced to improve the energy efficiency. Since the traditional Round Trip Efficiency (<em>RTE</em>) is defined for stand-alone systems, an important contribution of this work is a revised definition of <em>RTE</em> that accounts for the input of external sources of thermal energy. Three types of LAES systems are modelled and optimized: (i) using an SE to recover surplus compression heat, (ii) a redesigned LNG integrated system using cold energy from LNG regasification for cooling in the compression section and air liquefaction part, and (iii) integration with solar energy. The optimization results show that the <em>RTE</em> of the LAES-SE system with cooling water as cold sink is 68.20%, 3.20% points higher than a base case using ORC. For LNG integrated LAES systems, it is significantly better to use the cold energy in LNG to cool air in the compression section and contribute to air liquefaction in the cold box than to drive a Stirling Engine. The traditional <em>RTE</em>s for the two alternatives are 102.80% and 73.79%, respectively. Two methods were tested to account for the value of external energy input to the system in the <em>RTE</em>. Solar-LAES-SE is better in terms of energy and economy than Solar-LAES-ORC and Solar energy directly heated LAES.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"199 ","pages":"Article 109168"},"PeriodicalIF":3.9,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143906734","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"From process simulation to life cycle assessment: Generating life cycle inventory for the eco-design of essential oil extraction – A case study on Eucalyptus intertexta","authors":"Zouhour Limam ,&nbsp;Catherine Azzaro-Pantel ,&nbsp;Noureddine Hajjaji ,&nbsp;Mehrez Romdhane ,&nbsp;Jalloul Bouajila","doi":"10.1016/j.compchemeng.2025.109140","DOIUrl":"10.1016/j.compchemeng.2025.109140","url":null,"abstract":"<div><div>Essential oils from aromatic plants are increasingly sought after for applications in the food, cosmetic, and pharmaceutical sectors. This study investigates and compares two eco-friendly extraction processes for essential oils derived from Tunisian Eucalyptus leaves: supercritical fluid extraction and water distillation extraction. A comprehensive environmental impact assessment was conducted using Life Cycle Assessment with a functional unit of 1 kg of essential oil to enable direct comparison.</div><div>Process modeling using Aspen Plus® simulation software is used to generate Life Cycle Inventory of both processes. The Unifac-Dortmund model was employed to estimate liquid-phase activity coefficients, while the Hayden-O'Connell equation of state simulated vapor-phase behavior. The processes were scaled from laboratory and pilot levels to industrial production, achieving an annual capacity of 9 tons of essential oil.</div><div>Results show that supercritical fluid extraction, which uses CO₂ in a supercritical state, is significantly more energy-efficient and environmentally sustainable. Producing 1 kg of essential oil via supercritical fluid extraction required only 1.4 MJ of energy and resulted in 2.32 kg of CO₂-equivalent emissions, compared to water distillation extraction, which consumed 12.44 MJ of energy and resulted in 5.51 kg of CO₂-equivalent emissions. To further enhance the sustainability of supercritical fluid extraction, hydrosol—a by-product of distillation—was valorized. Additionally, waste by-products were combusted to generate electricity and heat, which were reintegrated into the process, improving overall energy efficiency.</div><div>An economic allocation approach was applied to distribute environmental impacts fairly across the co-products. This study highlights the environmental and energy performance of supercritical fluid extraction, emphasizing its potential for scaling as a sustainable alternative to conventional extraction methods.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"200 ","pages":"Article 109140"},"PeriodicalIF":3.9,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143948077","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Event constrained programming","authors":"Daniel Ovalle ,&nbsp;Stefan Mazzadi ,&nbsp;Carl D. Laird ,&nbsp;Ignacio E. Grossmann ,&nbsp;Joshua L. Pulsipher","doi":"10.1016/j.compchemeng.2025.109145","DOIUrl":"10.1016/j.compchemeng.2025.109145","url":null,"abstract":"<div><div>In this paper, we present event constraints as a new modeling paradigm that generalizes joint chance constraints from stochastic optimization to: (1) enforce a constraint on the probability of satisfying a set of constraints aggregated via application-specific logic (constituting an event), and (2) to be applied to general infinite-dimensional optimization (InfiniteOpt) problems (i.e., time, space, and/or uncertainty domains). This new constraint class offers significant modeling flexibility in posing InfiniteOpt constraints that are enforced over a certain portion of their domain (e.g., to a certain probability level), but can be challenging to reformulate/solve due to difficulties in representing arbitrary logical conditions and specifying a probabilistic measure on a collection of constraints. To address these challenges, we derive a Generalized Disjunctive Programming (GDP) representation of event constrained optimization problems, which readily enables posing logical event conditions in a standard form and allows to draw from a suite of GDP solution strategies that leverage the special structure of this problem class. We also extend several approximation techniques from the chance constraint literature to provide a means to reformulate certain event constraints without the use of binary variables. We illustrate these findings with case studies in stochastic optimal power flow, dynamic disease control, and optimal 2D diffusion.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"199 ","pages":"Article 109145"},"PeriodicalIF":3.9,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143921852","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design and optimization of alcohol-ketone-hydrogen chemical heat pumps","authors":"Rajalakshmi Krishnadoss,&nbsp;Idun Aalstad Dyrland,&nbsp;Thomas A. Adams II","doi":"10.1016/j.compchemeng.2025.109158","DOIUrl":"10.1016/j.compchemeng.2025.109158","url":null,"abstract":"<div><div>The performance of the Alcohol–Ketone–Hydrogen working fluid system for chemical heat pumps was studied using steady state simulation, focusing on three systems: isopropanol–acetone–hydrogen, 2-butanol–methyl ethyl ketone–hydrogen and 2-Pentanol–methyl propyl ketone–hydrogen. Performance parameters such as Coefficient of Performance based on heat quantity (<span><math><mrow><mi>C</mi><mi>O</mi><mi>P</mi></mrow></math></span>), Coefficient of Performance based on electric work input (<span><math><mrow><mi>C</mi><mi>O</mi><msub><mi>P</mi><mi>W</mi></msub></mrow></math></span>), and Exergy efficiency (<span><math><msub><mi>η</mi><mn>25</mn></msub></math></span>, <span><math><msub><mi>η</mi><mn>78</mn></msub></math></span>) at reference temperatures 25 °C and 78 °C were calculated for different endothermic temperatures (∼130 °C to 200 °C) at temperature lift of 25 °C, 50 °C, 75 °C and 100 °C. For each operating scenario (e.g. the combination of the temperature of available waste heat and the desired temperature lift), the optimal design parameters such as feed tray locations, purity of distillate and bottom streams, and the ratio of hydrogen and Ketone at the exothermic reactor inlet were found through optimization techniques. Overall, the isopropanol–acetone–hydrogen working fluid system offers better performance in terms of <span><math><mrow><mi>C</mi><mi>O</mi><mi>P</mi></mrow></math></span>, <span><math><mrow><mi>C</mi><mi>O</mi><msub><mi>P</mi><mi>W</mi></msub></mrow></math></span>, <span><math><msub><mi>η</mi><mn>25</mn></msub></math></span> and <span><math><msub><mi>η</mi><mn>78</mn></msub></math></span> compared to the other considered chemical systems for most of the temperature range. In the best use cases, <span><math><msub><mi>η</mi><mn>78</mn></msub></math></span> reached as high as 70 % and <span><math><mrow><mi>C</mi><mi>O</mi><msub><mi>P</mi><mi>W</mi></msub></mrow></math></span> reached as high as 15.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"199 ","pages":"Article 109158"},"PeriodicalIF":3.9,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143911597","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Model-based design of mesenchymal stem cell seeding-cultivation-passage processes considering dynamics and variabilities","authors":"Keita Hirono ,&nbsp;Yusuke Hayashi ,&nbsp;Masahiro Kino-oka ,&nbsp;Hirokazu Sugiyama","doi":"10.1016/j.compchemeng.2025.109165","DOIUrl":"10.1016/j.compchemeng.2025.109165","url":null,"abstract":"<div><div>Mesenchymal stem cells (MSCs) represent a promising route for regenerative medicine because of their therapeutic functions. Considering the anticipated demand growth of MSCs, design spaces (DSs) have been emphasized to ensure cell quality by process design. However, a model that can consider all the effects throughout the multiple steps of MSC manufacturing processes has yet to be presented. Here, we propose a model-based design that considers dynamics and variabilities through the seeding, cultivation, and passage culture of MSCs. An integrated kinetic model was developed, incorporating the effects of seeding heterogeneity and passage-associated senescence into dynamic variations of quality indicators. Two seeding cases were implemented to yield DSs, fulfilling quality specifications with a specified probability. The DS assessment proposed a condition that maximized cell growth efficiency, with confirming robustness against seeding deviations. The presented methodology would contribute to simulation-based decision-making in therapeutic cell manufacturing process design.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"200 ","pages":"Article 109165"},"PeriodicalIF":3.9,"publicationDate":"2025-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143947951","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A fast computational framework for the design of solvent-based plastic recycling processes","authors":"Ugochukwu M. Ikegwu ,&nbsp;Panzheng Zhou ,&nbsp;Reid C. Van Lehn ,&nbsp;Victor M. Zavala ,&nbsp;Aurora del Carmen Munguía-López","doi":"10.1016/j.compchemeng.2025.109148","DOIUrl":"10.1016/j.compchemeng.2025.109148","url":null,"abstract":"<div><div>Multicomponent plastics cannot be processed using mechanical recycling technologies, hindering efforts to deal with plastic waste. Multicomponent plastics include multilayer plastic films, which are widely used for food and healthcare packaging. Multilayer films combine several layers (potentially dozens) of different polymers to protect products from external factors (e.g., oxygen, water, temperature, shock, and light). Solvent-based separation processes have emerged as a promising alternative to recycle these complex materials. For instance, the Solvent-Targeted Recovery and Precipitation (STRAP^TM) process uses sequential solvent washes to selectively dissolve and separate constituent polymers from multicomponent plastic waste, including films. STRAP^TM process design (separation sequence, type of solvents, and operating conditions) changes significantly depending on the design of the multilayer plastic film (e.g., number, types, and proportions of polymers). The ability to quickly quantify the economic and environmental benefits of diverse STRAP^TM process designs is essential to accelerate the development of sustainable recycling processes and more recyclable multilayer film products. In this work, we present a fast computational framework that integrates molecular-scale models, process modeling, and techno-economic and life cycle analysis to quickly evaluate STRAP^TM designs. The computational framework is general and can be used to study the processing of complex multilayer plastic waste streams that contain many layers. We highlight the different uses of the framework via targeted case studies.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"199 ","pages":"Article 109148"},"PeriodicalIF":3.9,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143891091","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Modelling and safe control of hydrogen doped natural gas pipeline using pressure-flow dual control methodology","authors":"Qingqing Xu ,&nbsp;Xiaopeng Yu ,&nbsp;Yizhen Sun ,&nbsp;Ziwen Zhu ,&nbsp;Xuan Zhang","doi":"10.1016/j.compchemeng.2025.109161","DOIUrl":"10.1016/j.compchemeng.2025.109161","url":null,"abstract":"<div><div>Blending hydrogen into a natural gas pipeline system for transportation changes the dynamic characteristics of the gas, and consequently, disturbances caused by valve misoperation, water hammer, and other factors will have a greater impact on the safe operation of the pipeline. This article establishes a boundary control model for pipeline transportation systems, which controls the safe operation of hydrogen doped natural gas pipeline transportation systems by regulating pressure and flow rate. Using the model predictive control method, the constraint relaxation variables and safety index are used as the constraint conditions for the quadratic optimization function, ensuring the safe operation of the pipeline system during the process of solving the control variables. Finally, the model predictive control simulation under water hammer conditions proves that the control strategy can effectively suppress the fluctuation of state variables, ensuring the safe and stable operation of pipeline transportation systems.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"199 ","pages":"Article 109161"},"PeriodicalIF":3.9,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143902119","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}