Computers & Chemical Engineering最新文献_第3页

Model-based design of experiments for efficient and accurate isotherm model identification in High Performance Liquid Chromatography

IF 3.9 2区工程技术

Computers & Chemical Engineering Pub Date : 2025-01-30 DOI: 10.1016/j.compchemeng.2025.109021

Konstantinos Katsoulas, Federico Galvanin, Luca Mazzei, Maximilian Besenhard, Eva Sorensen

{"title":"Model-based design of experiments for efficient and accurate isotherm model identification in High Performance Liquid Chromatography","authors":"Konstantinos Katsoulas, Federico Galvanin, Luca Mazzei, Maximilian Besenhard, Eva Sorensen","doi":"10.1016/j.compchemeng.2025.109021","DOIUrl":"10.1016/j.compchemeng.2025.109021","url":null,"abstract":"<div><div>Chromatography is a key purification process in the pharmaceutical industry. The process design is based on knowledge of the adsorption isotherm that describes the separation within the chromatographic column. Although obtaining the values of isotherm model parameters has traditionally been the work of experimentalists, recently design methods based on mathematical models have emerged, and for these, accurate isotherm models and model parameter values are crucial. Different methods exist for parameter estimation, all depending on experiment execution. Model-Based Design of Experiments (MBDoE) can be used to optimally design experiments that maximise the information obtained from each experiment. In this work, we propose an MBDoE-based methodology that aims to identify the most suitable isotherm model, to estimate its parameters, and to evaluate its predictive capability. The methodology is tested on an in-silico case study where the performance is compared to that of traditional factorial design of experiments.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"195 ","pages":"Article 109021"},"PeriodicalIF":3.9,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143348536","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Resilient pharmaceutical supply chains: Assessment of stochastic optimization strategies for process uncertainty integration in network design problems

IF 3.9 2区工程技术

Computers & Chemical Engineering Pub Date : 2025-01-30 DOI: 10.1016/j.compchemeng.2025.109013

Miriam Sarkis, Nilay Shah, Maria M. Papathanasiou

{"title":"Resilient pharmaceutical supply chains: Assessment of stochastic optimization strategies for process uncertainty integration in network design problems","authors":"Miriam Sarkis, Nilay Shah, Maria M. Papathanasiou","doi":"10.1016/j.compchemeng.2025.109013","DOIUrl":"10.1016/j.compchemeng.2025.109013","url":null,"abstract":"<div><div>In recent years, the market boom of next-generation therapies and vaccines has pressured the pharmaceutical industry to rapidly scale up capacity to meet societal needs. Manufacturers catering for these markets reported shortages due to unforeseen demand trends and a crucial uncertainty in capabilities of platforms still under development. In this work, we present an optimization-simulation framework for the design of resilient supply chains to manufacturing uncertainty. Given previously quantified probability distributions of process parameters, we formulate stochastic optimization problems integrating process uncertainty via a sampling-based methodology. Stochastic programming results in networks of higher optimal costs compared to deterministic approaches. Furthermore, stochastic designs ensure product supply meets target demands under simulated uncertainty and result in a larger probability of achieving lower costs per dose. The optimization-simulation framework is used to test solution stability for a varying number of optimization scenarios, highlighting that the minimum number of samples to guarantee stability is problem-specific, thus motivating the investigation of scenario reduction techniques to ensure stability of scenario sets <em>a priori</em>. Overall, the cost-supply benefits of integrating manufacturing uncertainty are quantified, demonstrating the scope for its consideration in strategic planning problems in the sector.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"195 ","pages":"Article 109013"},"PeriodicalIF":3.9,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143349789","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

An evolutionary study on technologies for polyethylene terephthalate waste recycling using natural language processing

IF 3.9 2区工程技术

Computers & Chemical Engineering Pub Date : 2025-01-27 DOI: 10.1016/j.compchemeng.2025.109011

Avan Kumar , Harshitha Chandra Jami , Bhavik R. Bakshi , Manojkumar Ramteke , Hariprasad Kodamana

{"title":"An evolutionary study on technologies for polyethylene terephthalate waste recycling using natural language processing","authors":"Avan Kumar , Harshitha Chandra Jami , Bhavik R. Bakshi , Manojkumar Ramteke , Hariprasad Kodamana","doi":"10.1016/j.compchemeng.2025.109011","DOIUrl":"10.1016/j.compchemeng.2025.109011","url":null,"abstract":"<div><div>Polyethylene terephthalate (PET) is valued for its durability, tensile strength, low moisture absorption, and cost-effectiveness. However, its non-biodegradability poses an environmental threat, and plastic recycling is the sole remedy. This study proposes an NLP framework for concisely extracting and summarizing key information on recycling technologies and alternatives from relevant scientific literature. This NLP framework comprises three approaches: time-series knowledge graphs, dynamic transformer-based topic modeling, and estimating popularity indices for technologies. The framework aims to streamline the extraction of qualitative and quantitative insights for sustainable and economical PET waste recycling pathways. Key findings of the study show that there is a 406% rise in pyrolysis technology use, a 278% increase in chemical conversion, and a 1353% surge in waste PET utilization for electronic device-making. It is worth noting that some of the identified recycling pathways corroborate well with the actual implementation in the industries.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"195 ","pages":"Article 109011"},"PeriodicalIF":3.9,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143349506","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}

引用次数: 0

Data evaluation for wastewater treatment plants: Linear vs bilinear mass balances

IF 3.9 2区工程技术

Computers & Chemical Engineering Pub Date : 2025-01-25 DOI: 10.1016/j.compchemeng.2025.109012

Q.H. Le , P. Carrera , M.C.M. van Loosdrecht , E.I.P. Volcke

引用次数: 0

A multi-objective robust optimization model to sustainable closed-loop lithium-ion battery supply chain network design under uncertainties

IF 3.9 2区工程技术

Computers & Chemical Engineering Pub Date : 2025-01-23 DOI: 10.1016/j.compchemeng.2025.109008

Moheb Mottaghi, Saeed Mansour

{"title":"A multi-objective robust optimization model to sustainable closed-loop lithium-ion battery supply chain network design under uncertainties","authors":"Moheb Mottaghi, Saeed Mansour","doi":"10.1016/j.compchemeng.2025.109008","DOIUrl":"10.1016/j.compchemeng.2025.109008","url":null,"abstract":"<div><div>Recently, lithium-ion batteries (LIBs) have achieved more acceptance as clean and sustainable technology because of their widespread application in exploiting portable electronic devices and electric vehicles (EVs). Since the LIBs have a finite useful life cycle and cannot be applied after losing their initial capacity, focusing on the end-of-life (EOL) LIBs and sustainability in the supply chain network design (SCND) of these batteries seems obligatory. In this respect, this study deploys a multi-objective stochastic robust optimization model to plan and design a sustainable closed-loop LIBs supply chain (SC) network under uncertainties considering environmental and social aspects alongside economic aspects. The effective life cycle assessment (LCA) method is incorporated to evaluate the relevant environmental impacts (EIs). Various relevant social measures are adopted in the model to calculate and formulate the social impacts. Likewise, the augmented ε-constraint method is applied to provide the Pareto optimal set. Eventually, the performance and validity of the proposed model will be vindicated by a real case study in Iran. The key finding of this paper indicates that paying attention to EOL strategies and addressing the reverse SC (RSC) increases total profits by 25.18 %. Also, the model can manage the environmental and social burdens of LIBs, particularly at the EOL stage.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"195 ","pages":"Article 109008"},"PeriodicalIF":3.9,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143348534","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}

引用次数: 0

Control of wastewater treatment plants using economic-oriented MPC and attention-based RNN disturbance prediction models

IF 3.9 2区工程技术

Computers & Chemical Engineering Pub Date : 2025-01-22 DOI: 10.1016/j.compchemeng.2025.109009

Teo Protoulis , Ioannis Kordatos , Ioannis Kalogeropoulos , Haralambos Sarimveis , Alex Alexandridis

{"title":"Control of wastewater treatment plants using economic-oriented MPC and attention-based RNN disturbance prediction models","authors":"Teo Protoulis , Ioannis Kordatos , Ioannis Kalogeropoulos , Haralambos Sarimveis , Alex Alexandridis","doi":"10.1016/j.compchemeng.2025.109009","DOIUrl":"10.1016/j.compchemeng.2025.109009","url":null,"abstract":"<div><div>In this work, we introduce a nonlinear economic-oriented model predictive control framework that can optimize the economic operation of wastewater treatment plants (WWTPs), while accounting for inlet flow disturbances. The proposed method utilizes an attention-based recurrent neural network (RNN) model to predict influent flow rate variations, and a WWTP reduced-order model specifically tailored for MPC integration. At each sampling instant, the proposed scheme recursively solves an optimal control problem, where the objective is to minimize the plant energy consumption. The inlet flow rate RNN predictions are integrated within the scheme and critical controller parameters, such as the prediction horizon, are optimized by considering the best RNN multi-step ahead prediction horizon. The proposed framework is applied to a modified benchmark simulation model no 1 (BSM1) representation that corresponds to an actual WWTP and its performance is compared against different control schemes, outperforming the alternative methods in terms of optimizing WWTP performance.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"196 ","pages":"Article 109009"},"PeriodicalIF":3.9,"publicationDate":"2025-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143422195","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}

引用次数: 0

A computationally efficient policy optimization scheme in feedback iterative learning control for nonlinear batch process

IF 3.9 2区工程技术

Computers & Chemical Engineering Pub Date : 2025-01-21 DOI: 10.1016/j.compchemeng.2025.109005

Kaihua Gao , Jingyi Lu , Yuanqiang Zhou , Furong Gao

引用次数: 0

Machine learning-guided space-filling designs for high throughput liquid formulation development

IF 3.9 2区工程技术

Computers & Chemical Engineering Pub Date : 2025-01-18 DOI: 10.1016/j.compchemeng.2025.109007

Aniket Chitre , Daria Semochkina , David C. Woods , Alexei A. Lapkin

{"title":"Machine learning-guided space-filling designs for high throughput liquid formulation development","authors":"Aniket Chitre , Daria Semochkina , David C. Woods , Alexei A. Lapkin","doi":"10.1016/j.compchemeng.2025.109007","DOIUrl":"10.1016/j.compchemeng.2025.109007","url":null,"abstract":"<div><div>Liquid formulation design involves using a relatively limited experimental budget to search a high-dimensional space, owing to the combinatorial selection of ingredients and their concentrations from a larger subset of available ingredients. This work investigates alternative shampoo formulations. A space-filling design is desired for screening relatively unexplored formulation chemistries. One of the few computationally efficient solutions for this mixed nominal-continuous design of experiments problem is the adoption of maximum projection designs with quantitative and qualitative factors (MaxProQQ). However, such purely space-filling designs can select experiments in infeasible regions of the design space. Here, stable products are considered feasible. We develop and apply weighted-space filling designs, where predictive phase stability classifiers are trained for difficult-to-formulate (predominantly unstable) sub-systems, to guide these experiments to regions of feasibility, whilst simultaneously optimising for chemical diversity by building on MaxProQQ. This approach is extendable to other mixed-variable design problems, particularly those with sequential design objectives.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"195 ","pages":"Article 109007"},"PeriodicalIF":3.9,"publicationDate":"2025-01-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143360858","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Systematic design of pulse dosing to eradicate persister bacteria: The case of fluoroquinolones

IF 3.9 2区工程技术

Computers & Chemical Engineering Pub Date : 2025-01-18 DOI: 10.1016/j.compchemeng.2025.109010

Garima Singh, Sayed Golam Mohiuddin, Sreyashi Ghosh, Jenet Narzary, Mehmet A. Orman, Michael Nikolaou

{"title":"Systematic design of pulse dosing to eradicate persister bacteria: The case of fluoroquinolones","authors":"Garima Singh, Sayed Golam Mohiuddin, Sreyashi Ghosh, Jenet Narzary, Mehmet A. Orman, Michael Nikolaou","doi":"10.1016/j.compchemeng.2025.109010","DOIUrl":"10.1016/j.compchemeng.2025.109010","url":null,"abstract":"<div><div>A small fraction of infectious bacteria use persistence as a strategy to survive exposure to antibiotics. Pulse dosing of antibiotics, if designed well, has long been considered a potentially effective strategy towards eradication of such bacterial pathogens. In a recent study, we developed a method to systematically design optimal pulse dosing regimens for rapid eradication of persisters with <span><math><mi>β</mi></math></span>-lactam antibiotics, and validated the effectiveness of that method experimentally. In this paper, we extend that method for fluoroquinolones. This is because, in contrast to <span><math><mi>β</mi></math></span>-lactams, fluoroquinolones impart different dynamic behavior on treated bacteria, by inducing persister formation and by triggering a non-negligible post-antibiotic effect. Pulse dosing designed according to the proposed method demonstrated rapid bacterial population reduction compared to constant dosing, underscoring the potential of optimal pulse dosing for efficient use of fluoroquinolone antibiotics. In addition, model fitting and parameter estimation also highlighted differences in persister mechanisms between fluoroquinolones and β-lactams. Overall, our study demonstrates that pulse dosing strategies can be effectively designed with the proposed method, using simple formulas and data derived from basic experiments.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"195 ","pages":"Article 109010"},"PeriodicalIF":3.9,"publicationDate":"2025-01-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143348530","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}

引用次数: 0

Data-driven contextual robust optimization based on support vector clustering

IF 3.9 2区工程技术

Computers & Chemical Engineering Pub Date : 2025-01-17 DOI: 10.1016/j.compchemeng.2025.109004

Xianyu Li , Fenglian Dong , Zhiwei Wei , Chao Shang

{"title":"Data-driven contextual robust optimization based on support vector clustering","authors":"Xianyu Li , Fenglian Dong , Zhiwei Wei , Chao Shang","doi":"10.1016/j.compchemeng.2025.109004","DOIUrl":"10.1016/j.compchemeng.2025.109004","url":null,"abstract":"<div><div>Support vector clustering (SVC) is an effective data-driven method to construct uncertainty sets in robust optimization (RO). However, it cannot appropriately address varying uncertainty in a contextually uncertain environment. In this work, we propose a new contextual RO (CRO) scheme, where an efficient contextual uncertainty set called kNN-SVC is developed to capture the correlation between covariates and uncertainty. Using the k-nearest neighbors (kNN) to select a subset of historical observations, contextual information can be integrated into SVC uncertainty sets, thereby alleviating conservatism while inheriting merits of SVC such as polytopic representability and ease of manipulating robustness. Besides, using only a fraction of data samples ensures low computational costs. Numerical examples demonstrate the performance improvement of the proposed kNN-SVC uncertainty set over conventional sets without considering contextual information. An industrial case of gasoline blending shows the usefulness of the proposed approach in producing robust decisions against linearization errors in nonlinear blending.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"195 ","pages":"Article 109004"},"PeriodicalIF":3.9,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143348529","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}

引用次数: 0