Computers & Chemical Engineering最新文献

Integrating machine learning and life cycle sustainability assessment for systematic optimization of petroleum coke oxidation for hydrogen residues processing 整合机器学习和生命周期可持续性评估的石油焦氧化氢渣处理系统优化

IF 3.9 2区工程技术

Computers & Chemical Engineering Pub Date : 2025-06-19 DOI: 10.1016/j.compchemeng.2025.109231

Zhibo Zhang , Yani Wang , Mengzhen Zhu , Zhenhua Zhao , Lingling Lv , Hanguo Zhu , Xingong Zhang , Xin Zhou , Hao Yan , Chaohe Yang , Xiaobo Chen

{"title":"Integrating machine learning and life cycle sustainability assessment for systematic optimization of petroleum coke oxidation for hydrogen residues processing","authors":"Zhibo Zhang , Yani Wang , Mengzhen Zhu , Zhenhua Zhao , Lingling Lv , Hanguo Zhu , Xingong Zhang , Xin Zhou , Hao Yan , Chaohe Yang , Xiaobo Chen","doi":"10.1016/j.compchemeng.2025.109231","DOIUrl":"10.1016/j.compchemeng.2025.109231","url":null,"abstract":"<div><div>This study addresses the multiphase reaction complexity and operational dynamics in fluidized bed ash-slag treatment processes by proposing a hybrid optimization framework integrating deep learning and mechanism models. A high-fidelity mechanism model, incorporating gas-solid flow, heat transfer, and reaction kinetics, was developed in Aspen Plus, generating a simulation dataset via design of experiments. A physics-constrained deep residual shrinkage network (DRSNet) was constructed by embedding mass/energy conservation equations as regularization terms, achieving precise mapping (R²>0.98) from process parameters (bed temperature, reaction pressure, fluidization air flowrate) to performance indicators (steam production, carbon content in ash-slag, carbon conversion). A multi-objective optimization model balancing economic cost, carbon emissions, and energy efficiency was solved using NSGA-II with elite strategy, yielding optimal parameters: RT=720°C, RP=3.96 bar, AF=208 t/h. Life cycle assessment (LCA) demonstrated reductions of 0.02 tCO₂eq/t steam in greenhouse gas emissions, 243 MJ/t steam in non-renewable energy consumption, and a 15.01 t/h increase in steam production compared to conventional methods. While maintaining 95% carbon conversion efficiency, the optimized process reduced non-renewable energy consumption by 14.76% and carbon emissions by 13.33%. The framework significantly improves high-dimensional optimization efficiency over traditional response surface methods while retaining accuracy. This \"mechanism modeling-data-driven-intelligent optimization\" paradigm offers a migratable solution for addressing \"curse of dimensionality\" and \"model mismatch\" in complex industrial processes.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"201 ","pages":"Article 109231"},"PeriodicalIF":3.9,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144313850","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 machine learning approach for intra- and inter-cast hot metal temperature forecasting 用机器学习方法预测铸内和铸间铁水温度

IF 3.9 2区工程技术

Computers & Chemical Engineering Pub Date : 2025-06-19 DOI: 10.1016/j.compchemeng.2025.109210

Thiago M. Paixão , Sérgio S. Mucciaccia , Letícia C. Navarro , Filipe Mutz , Vinicius Rampinelli , Claudine Badue , Alberto F. De Souza , Thiago Oliveira-Santos

{"title":"A machine learning approach for intra- and inter-cast hot metal temperature forecasting","authors":"Thiago M. Paixão , Sérgio S. Mucciaccia , Letícia C. Navarro , Filipe Mutz , Vinicius Rampinelli , Claudine Badue , Alberto F. De Souza , Thiago Oliveira-Santos","doi":"10.1016/j.compchemeng.2025.109210","DOIUrl":"10.1016/j.compchemeng.2025.109210","url":null,"abstract":"<div><div>Hot metal temperature (HMT) forecasting is beneficial for safe and efficient operation of blast furnaces (BFs) in the iron and steel industry. Despite relevant literature, most works addressing HMT forecasting focus on specific solutions tailored for a given (private) dataset. Such datasets reflect particular features of a blast furnace, posing challenges in determining the optimal strategies for HMT forecasting. To tackle the scarcity of more comprehensive studies, this paper presents a more in-depth quantitative and qualitative analysis of machine learning models for HMT forecasting. The study involved over 80,000 temperature records and focused on evaluating the performance of models trained specifically for intra-cast (short-term) and inter-cast (longer-term) scenarios. A detailed temporal analysis revealed that the Multilayer Perceptron yielded the lowest Mean Absolute Error for two-cast-ahead prediction: 11.280 °C for a prediction horizon between 5.5 to 6 h. Considering a variety of horizons, however, simpler and more time-efficient methods, such as Linear Regression and Partial Least Squares, yielded better performance in most cases. The findings offer valuable insights for better decision-making in BF control and maintenance.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"201 ","pages":"Article 109210"},"PeriodicalIF":3.9,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144313851","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

Improving life cycle assessment consistency for biomass-derived processes: A case study on triacetic acid lactone production with CO2 recycling 提高生物质衍生工艺生命周期评估的一致性：以二氧化碳回收生产三乙酸内酯为例研究

IF 3.9 2区工程技术

Computers & Chemical Engineering Pub Date : 2025-06-14 DOI: 10.1016/j.compchemeng.2025.109244

Ching-Mei Wen, Marianthi Ierapetritou

{"title":"Improving life cycle assessment consistency for biomass-derived processes: A case study on triacetic acid lactone production with CO2 recycling","authors":"Ching-Mei Wen, Marianthi Ierapetritou","doi":"10.1016/j.compchemeng.2025.109244","DOIUrl":"10.1016/j.compchemeng.2025.109244","url":null,"abstract":"<div><div>This study addresses methodological inconsistencies in Life Cycle Assessment (LCA) for biomass-derived processes, focusing on system boundary selection, biogenic carbon accounting, and allocation methods. Using both a hypothetical example and a case study on triacetic acid lactone (TAL) production with carbon capture and utilization (CCU), this work evaluates the impact of methodological choices on greenhouse gas (GHG) results. This work identifies three major inconsistencies between LCA goals (e.g., attributional LCA and consequential LCA) and methodologies: (1) system boundary choices (cradle-to-gate vs. cradle-to-grave) for biogenic carbon flows, (2) multi-output allocation methods (system expansion, substitution method, economic allocation, mass allocation, and carbon content-based allocation), and (3) carbon footprint of CO₂ feedstocks, focusing on the impacts of CO₂ recycling, particularly for co-products. Results show that GHG emissions for TAL vary from 0.3 to 13.1 kg CO₂-eq/kg depending on the allocation method and system boundary applied. Substitution and system expansion methods reveal net-negative emissions when CO₂-derived formic acid displaces fossil-based alternatives, while economic and mass-based allocations shift the burden significantly between TAL and co-products (GHG emissions for TAL vary from 2.4 to 13.1 kg CO₂-eq/kg). The study emphasizes that consistent alignment between LCA type, system boundaries, and allocation choices is essential to avoid overestimating climate benefits. Aligning system boundaries, carbon assumptions, and allocation methods with study goals is crucial for consistent and robust LCA results. This work provides practical recommendations to improve transparency and comparability in evaluating biomass-derived processes and carbon recycling systems.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"201 ","pages":"Article 109244"},"PeriodicalIF":3.9,"publicationDate":"2025-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144279097","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

Towards a sustainable and defossilized chemical and process industry 走向可持续发展和非化石化的化学和加工工业

IF 3.9 2区工程技术

Computers & Chemical Engineering Pub Date : 2025-06-12 DOI: 10.1016/j.compchemeng.2025.109245

Mariano Martín

引用次数: 0

Accurate property predictions and reliability quantification in molecular design based on molecular similarity 基于分子相似性的分子设计中精确的性能预测和可靠性量化

IF 3.9 2区工程技术

Computers & Chemical Engineering Pub Date : 2025-06-12 DOI: 10.1016/j.compchemeng.2025.109241

Youquan Xu, Zhijiang Shao, Anjan K. Tula

{"title":"Accurate property predictions and reliability quantification in molecular design based on molecular similarity","authors":"Youquan Xu, Zhijiang Shao, Anjan K. Tula","doi":"10.1016/j.compchemeng.2025.109241","DOIUrl":"10.1016/j.compchemeng.2025.109241","url":null,"abstract":"<div><div>A crucial step in developing high-performance chemical products is the design of their constituent molecules. Computer-aided molecular design (CAMD) has gained significant attention for its potential to accelerate and enhance this design process. The typical approach involves using machine learning models trained on existing molecular databases to predict the properties of potential molecules. From these predictions, the best candidates are selected. However, prediction errors can occur, leading to unreliability in the design and limiting the effectiveness of molecular discovery. To tackle this issue, this paper presents a novel framework for modeling molecular properties based on a similarity coefficient. This framework introduces a new formula for assessing molecular similarity. By calculating the similarity between a target molecule and those in an existing database, the framework selects the most similar molecules, creating a tailored dataset for model training. This significantly enhances the accuracy of property predictions. Additionally, a quantitative reliability index is proposed based on the similarity coefficient, which allows for more informed decision-making during the molecular selection process.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"201 ","pages":"Article 109241"},"PeriodicalIF":3.9,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144313849","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

Multi-objective optimal control of nonlinear processes using reinforcement learning with adaptive weighting 基于自适应加权强化学习的非线性过程多目标最优控制

IF 3.9 2区工程技术

Computers & Chemical Engineering Pub Date : 2025-06-09 DOI: 10.1016/j.compchemeng.2025.109206

Yujia Wang , Zhiyuan Wang , Zhe Wu

引用次数: 0

Multi-time scale CCUS pipeline network optimization: modeling cost-effective emission reduction trajectories by multi-policy integration 多时间尺度CCUS管网优化：基于多政策整合的成本效益减排轨迹建模

IF 3.9 2区工程技术

Computers & Chemical Engineering Pub Date : 2025-06-09 DOI: 10.1016/j.compchemeng.2025.109239

Jun Zhou, Cui Liu, Guangchuan Liang, Shitao Liu, Zhifu Cheng

{"title":"Multi-time scale CCUS pipeline network optimization: modeling cost-effective emission reduction trajectories by multi-policy integration","authors":"Jun Zhou, Cui Liu, Guangchuan Liang, Shitao Liu, Zhifu Cheng","doi":"10.1016/j.compchemeng.2025.109239","DOIUrl":"10.1016/j.compchemeng.2025.109239","url":null,"abstract":"<div><div>As global climate change escalates, curbing greenhouse gas emissions has emerged as a shared imperative and pressing necessity for the global community. Recognized as a critical decarbonization mechanism, carbon capture, utilization and storage (CCUS) systems require source-sink matching optimization to maximize their carbon sequestration potential. However, current research on source-sink matching predominantly focuses on a single dimension of space, time, or policy, lacking an integrated consideration of these three dimensions. Based on this, and in combination with the regional emission reduction requirements, a mixed-integer linear programming (MILP) framework was developed to enable carbon quota trading among sources. The model took into account not only the economy of CCUS technology but also its flexibility and adaptability during the multi-period construction process. The study divided the CCUS pipeline network into multiple construction periods and formulated differentiated emission reduction targets and policies for each. The aim was to optimize the network layout, considering time, space, and policy dimensions, to maximize emission reduction benefits and minimize costs. Case study verification revealed that, without considering carbon trading and carbon taxes, the total project cost increased yearly from 1.42 × 10⁹ USD in period u1 to 8.23 × 10<sup>9</sup> USD in u8, with a marginal emission reduction cost of 35.64 USD/t. In contrast, when carbon tax and trading mechanisms were incorporated, the total cost still rose (from 1.08 × 10⁹ USD in u1 to 5.32 × 10<sup>9</sup> USD in u8), but the marginal cost decreased by 21.12 % to 182.29 USD/t. This demonstrates the effectiveness of the proposed multi-period adjustment method and the synergistic role of policy integration in reducing decarbonization costs.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"201 ","pages":"Article 109239"},"PeriodicalIF":3.9,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144272617","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

Optimal control of scheduling and production for a multienzymatic system in continuous reactors 连续反应器中多酶系统调度和生产的最优控制

IF 3.9 2区工程技术

Computers & Chemical Engineering Pub Date : 2025-06-09 DOI: 10.1016/j.compchemeng.2025.109209

Pablo Silva , Felipe Scott , Sai Darshan Adloor , Vassilios S. Vassiliadis , Andrés Illanes , Lorena Wilson , Raúl Conejeros

{"title":"Optimal control of scheduling and production for a multienzymatic system in continuous reactors","authors":"Pablo Silva , Felipe Scott , Sai Darshan Adloor , Vassilios S. Vassiliadis , Andrés Illanes , Lorena Wilson , Raúl Conejeros","doi":"10.1016/j.compchemeng.2025.109209","DOIUrl":"10.1016/j.compchemeng.2025.109209","url":null,"abstract":"<div><div>Enzyme inactivation significantly impacts reactor performance by reducing substrate conversion and product quality. This study, with its focus on optimizing the economic benefits of a novel two-step biocatalytic system, aims to control biocatalyst replacement intervals and operational conditions, thereby enhancing the economic viability of biocatalytic processes. The results demonstrate that optimal control strategies can be effectively implemented for Continuous Stirred Tank Reactors (CSTRs) and Packed Bed Reactors (PBRs). Moreover, PBRs show distinct advantages due to their enhanced capacity to meet demand, primarily resulting from differences in mixing patterns and the extended contact time between reactants and the biocatalyst. An essential contribution of this work is the detailed spatial analysis of temperature distribution within the PBR, an innovative approach to studying multienzyme systems. Considering a 16-week time horizon, the application of the proposed methodology resulted in a total of 3 catalyst changeovers for the CSTR configuration, and one for the PBR, achieving 80% of the total seasonal demand. Furthermore, the development of a comprehensive model that integrates two-stage enzyme inactivation, diffusional limitations, and Michaelis–Menten kinetics for both enzymes provides a thorough understanding and valuable insights into determining optimal biocatalyst replacement times. This approach advances the design and operation of biocatalytic processes for improved economic performance.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"201 ","pages":"Article 109209"},"PeriodicalIF":3.9,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144263017","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

On ReLU neural networks as piecewise linear surrogate models ReLU神经网络作为分段线性代理模型的研究

IF 3.9 2区工程技术

Computers & Chemical Engineering Pub Date : 2025-06-09 DOI: 10.1016/j.compchemeng.2025.109208

Amirhossein Hosseini , Martin Guay , Xiang Li

{"title":"On ReLU neural networks as piecewise linear surrogate models","authors":"Amirhossein Hosseini , Martin Guay , Xiang Li","doi":"10.1016/j.compchemeng.2025.109208","DOIUrl":"10.1016/j.compchemeng.2025.109208","url":null,"abstract":"<div><div>Continuous piecewise linear (CPWL) surrogate models are increasingly used in process systems engineering to represent complex, nonlinear relationships. Neural networks with ReLU activation functions (ReLU-NN) have become a common method to represent CPWL models. However, the structure and behavior of the linear partitions formed by rectifier networks have not been fully examined. In this study, we propose exact mathematical expressions for linear functions and linear regions of small rectifier networks. Moreover, we analyze the performance of the rectifier networks from a polyhedral perspective and introduce the three major challenges associated with these models: redundancy, degeneracy, and low efficiency. Furthermore, we assess difference-of-convex continuous piecewise linear (DC-CPWL) function as an alternative representation of CPWL relationships and compare it to ReLU-based shallow and deep Neural Networks across four industrial case studies. Our findings demonstrate that the DC-CPWL representation consistently yields highly efficient models while the ReLU-NN representation generates less efficient ones.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"201 ","pages":"Article 109208"},"PeriodicalIF":3.9,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144263018","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 digital twin simulator of a pastillation process with applications to automatic control based on computer vision 基于计算机视觉的造粒过程自动控制数字孪生模拟器

IF 3.9 2区工程技术

Computers & Chemical Engineering Pub Date : 2025-06-09 DOI: 10.1016/j.compchemeng.2025.109205

Leonardo D. González , Joshua L. Pulsipher , Shengli Jiang , Angan Mukherjee , Tyler Soderstrom , Victor M. Zavala

{"title":"A digital twin simulator of a pastillation process with applications to automatic control based on computer vision","authors":"Leonardo D. González , Joshua L. Pulsipher , Shengli Jiang , Angan Mukherjee , Tyler Soderstrom , Victor M. Zavala","doi":"10.1016/j.compchemeng.2025.109205","DOIUrl":"10.1016/j.compchemeng.2025.109205","url":null,"abstract":"<div><div>We present a digital-twin simulator for a pastillation process. The simulation framework produces realistic thermal image data of the process that is used to train computer vision-based soft sensors based on convolutional neural networks (CNNs); the soft sensors produce output signals for temperature and product flow rate that enable real-time monitoring and feedback control. Pastillation technologies are high-throughput devices that are used in a broad range of industries; these processes face operational challenges such as real-time identification of clog locations (faults) in the rotating shell and the automatic, real-time adjustment of conveyor belt speed and operating conditions to stabilize output. The proposed simulator is able to capture this behavior and generates realistic data that can be used to benchmark different algorithms for image processing and different control architectures. We present a case study to illustrate the capabilities; the study explores behavior over a range of equipment sizes, clog locations, and clog duration. A feedback controller (tuned using Bayesian optimization) is used to adjust the conveyor belt speed based on the CNN output signal to achieve the desired process outputs.</div></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"201 ","pages":"Article 109205"},"PeriodicalIF":3.9,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144290859","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