Computers & Chemical Engineering最新文献_第2页

A Deep Learning-based Framework Towards inverse Green Solvent Design for Extractive Distillation with Multi-index Constraints 基于深度学习的多指标约束萃取精馏绿色溶剂逆设计框架

IF 4.3 2区工程技术

Computers & Chemical Engineering Pub Date : 2023-09-01 DOI: 10.1016/j.compchemeng.2023.108335

Jun Zhang , Qin Wang , Mario Eden , Weifeng Shen

{"title":"A Deep Learning-based Framework Towards inverse Green Solvent Design for Extractive Distillation with Multi-index Constraints","authors":"Jun Zhang , Qin Wang , Mario Eden , Weifeng Shen","doi":"10.1016/j.compchemeng.2023.108335","DOIUrl":"https://doi.org/10.1016/j.compchemeng.2023.108335","url":null,"abstract":"<div><p>Despite the popularity and efficiency of group contribution methods in computer-aided molecular design applications, their accuracy is sometimes limited due to the inability to discriminate some stereoisomers and complex compounds. One of the most urgent challenges in the chemical separation field is how to design desirable green solvents accurately and rapidly. In this contribution, a framework considering sustainability and techno-economic performance is proposed to purposively and effectively design green extractive solvents. First, a deep hierarchical molecular generative model is employed to navigate uncharted territories of the chemical space for extractive solvent inverse design. Then, the improved deep learning-based predictive models are proposed to accurately and rapidly predict the <em>V</em><sub>COSMO</sub> and <em>σ</em>-profile, which are prerequisites for the COSMO-SAC model to calculate the infinite dilution activity coefficients of the generated molecules. Subsequently, the developed deep hierarchical molecular generative model and the improved deep learning-based predictive model are coupled with the computer-aided molecular design approach. The green extractive solvent design process is decomposed into three sub-problems with multi-index constraints. Finally, the developed framework for designing green extractive solvent is employed in an industrial case of cyclohexane/benzene mixtures separation. As a result, the 5-methyl furfural survives from 2726 generated molecules and could be considered one of the best desirable green extractive solvents for separating cyclohexane and benzene by extraction distillation. Furthermore, the proposed framework can also be applied to other separation processes, such as liquid-liquid extraction, gas absorption, and crystallization.</p></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"177 ","pages":"Article 108335"},"PeriodicalIF":4.3,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"1748462","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: 3

Modeling of biopharmaceutical UF/DF from laboratory to manufacturing scale 生物制药UF/DF从实验室到生产规模的建模

IF 4.3 2区工程技术

Computers & Chemical Engineering Pub Date : 2023-09-01 DOI: 10.1016/j.compchemeng.2023.108337

Federico Rischawy , Till Briskot , Frederik Nitsch , David Saleh , Gang Wang , Simon Kluters , Joey Studts , Jürgen Hubbuch

引用次数: 0

Polynomial NARX-based nonlinear model predictive control of modular chemical systems 基于多项式narx的模块化化工系统非线性模型预测控制

IF 4.3 2区工程技术

Computers & Chemical Engineering Pub Date : 2023-09-01 DOI: 10.1016/j.compchemeng.2023.108272

Anastasia Nikolakopoulou, Richard D. Braatz

引用次数: 2

Structured nonlinear process modeling using neural networks and application to economic optimization 基于神经网络的结构化非线性过程建模及其在经济优化中的应用

IF 4.3 2区工程技术

Computers & Chemical Engineering Pub Date : 2023-09-01 DOI: 10.1016/j.compchemeng.2023.108314

Pratyush Kumar, James B. Rawlings

{"title":"Structured nonlinear process modeling using neural networks and application to economic optimization","authors":"Pratyush Kumar, James B. Rawlings","doi":"10.1016/j.compchemeng.2023.108314","DOIUrl":"https://doi.org/10.1016/j.compchemeng.2023.108314","url":null,"abstract":"<div><p>This paper presents a model identification approach to develop structured dynamic models that utilize both the available first principles knowledge and neural networks<span><span> (NNs) estimated from data. The NNs in the dynamic model are used to approximate some complex unknown functions that may be challenging to model in applications using the available first principles knowledge. The parameters in the NNs are estimated by solving a multistep ahead prediction error minimization problem. The efficacy of the modeling approach is demonstrated via case studies with an illustrative chemical reactor and an industrially relevant </span>styrene polymerization process. In the latter example, we use NNs to approximate unknown reaction kinetics and polymer moment functions in the structured model. The economic performances of the structured models are analyzed by solving a steady-state optimization problem. First, we elucidate that to obtain a good steady-state economic performance using the structured models, the training data collected from the plant should contain sufficient steady-state information. In the styrene polymerization example, we examine the economic performances of two structured models with different NN parameterization choices. We show that a structured model that utilizes the most possible physical information about the process provides a median loss of 6.4% compared to the optimal performance of the true plant across a range of steady-state problems. We emphasize in the case studies that physical insight about the process is critical to obtain good economic performance using the structured models.</span></p></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"177 ","pages":"Article 108314"},"PeriodicalIF":4.3,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"3448359","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

Strategic planning for sustainable electric system operations: Integrating renewables and energy storage 可持续电力系统运行的战略规划:整合可再生能源和能源储存

IF 4.3 2区工程技术

Computers & Chemical Engineering Pub Date : 2023-09-01 DOI: 10.1016/j.compchemeng.2023.108312

Ilse María Hernández-Romero , Luis R. Barajas-Villarruel , Antonio Flores-Tlacuahuac , Luis Fabian Fuentes-Cortes , Vicente Rico-Ramirez

{"title":"Strategic planning for sustainable electric system operations: Integrating renewables and energy storage","authors":"Ilse María Hernández-Romero , Luis R. Barajas-Villarruel , Antonio Flores-Tlacuahuac , Luis Fabian Fuentes-Cortes , Vicente Rico-Ramirez","doi":"10.1016/j.compchemeng.2023.108312","DOIUrl":"https://doi.org/10.1016/j.compchemeng.2023.108312","url":null,"abstract":"<div><p><span><span>This work proposes a mathematical programming approach for strategic planning in power system operations<span><span> with the aim of promoting a sustainable energy transition. The approach identifies optimal operating policies that integrate conventional generation plants and renewable energies to meet user demand while considering energy generation<span>, transmission, and distribution. Additionally, the formulation determines the optimal storage units required in the energy transmission network to improve system stability and reduce operating costs by balancing energy supply and demand. However, the operation of the </span></span>power system is limited by several factors, such as economic and environmental factors as well as </span></span>energy losses. Therefore, the purpose is to operate the electricity system with the lowest operating cost while minimizing CO</span><span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> emissions generated by electricity production. Since there is a conflict between these objectives, a multi-objective approach is necessary to propose a compromise solution. The compromise solution represents a balance between technical, economic, and environmental factors; the results demonstrate that it is possible to achieve a balance between these factors. Finally, we present a case study of the Mexican Electricity System (SEN) to apply the developed model. The case study includes a maximum load operation analysis to determine the system’s limits and ranges. This analysis will enable system expansion or improvement planning to meet future energy demands.</p></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"177 ","pages":"Article 108312"},"PeriodicalIF":4.3,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"2574675","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: 2

Comparative life cycle assessment of industrial demand-side management via operational optimization 基于操作优化的工业需求侧管理的生命周期比较评估

IF 4.3 2区工程技术

Computers & Chemical Engineering Pub Date : 2023-09-01 DOI: 10.1016/j.compchemeng.2023.108323

Benedikt Nilges , Célia Burghardt , Kosan Roh , Christiane Reinert , Niklas von der Aßen

{"title":"Comparative life cycle assessment of industrial demand-side management via operational optimization","authors":"Benedikt Nilges , Célia Burghardt , Kosan Roh , Christiane Reinert , Niklas von der Aßen","doi":"10.1016/j.compchemeng.2023.108323","DOIUrl":"https://doi.org/10.1016/j.compchemeng.2023.108323","url":null,"abstract":"<div><p>Demand-side management (DSM) is a promising option to synchronize electricity demand with volatile electricity generation by renewable energy sources. For a comprehensive assessment of the environmental impacts of DSM, the holistic method of life cycle assessment (LCA) can be applied. However, not all purposes of industrial DSM are consistently defined in the functional unit, focusing either on the products or the flexible electricity consumption. We develop a method to jointly consider the products and the flexible electricity consumption in the functional unit of industrial DSM. To ensure a consistent LCA, we compare the DSM system with a reference system that provides the same functionality by operating the industrial process at steady state and utilizing electricity storage technologies to provide flexibility. We apply the proposed method on the switchable chlor-alkali electrolysis. The results show that the environmental impacts of applying DSM on the switchable electrolysis are comparable to integrating electricity storage.</p></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"177 ","pages":"Article 108323"},"PeriodicalIF":4.3,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"3137571","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: 1

Spatial discontinuous Galerkin spectral element method for a family of chromatography models in CADET CADET中一系列色谱模型的空间不连续伽辽金谱元法

IF 4.3 2区工程技术

Computers & Chemical Engineering Pub Date : 2023-09-01 DOI: 10.1016/j.compchemeng.2023.108340

Jan Michael Breuer , Samuel Leweke , Johannes Schmölder , Gregor Gassner , Eric von Lieres

{"title":"Spatial discontinuous Galerkin spectral element method for a family of chromatography models in CADET","authors":"Jan Michael Breuer , Samuel Leweke , Johannes Schmölder , Gregor Gassner , Eric von Lieres","doi":"10.1016/j.compchemeng.2023.108340","DOIUrl":"https://doi.org/10.1016/j.compchemeng.2023.108340","url":null,"abstract":"<div><p>Packed bed liquid chromatography<span><span> is widely applied in academia and industry. Model-based methods are increasingly utilized for process development and optimization, demanding multitudes of complex simulations. We derive spatial arbitrary order discontinuous Galerkin<span><span> (DG) discretizations for three commonly used </span>chromatography models, including the general rate model (GRM). The methods are integrated in the open source CADET software, making efficient implementations publicly available for the first time. The DG CADET code is validated and benchmarked against the original finite volume CADET code. We observe great performance advantages for DG, depending on the discrete problem size. For a four-component steric mass action GRM, we achieve a speed-up of an order of magnitude for an error range typical for </span></span>engineering applications. We explore the performance of a collocation Legendre–Gauß–Lobatto (LGL) quadrature DG method in comparison to an exact integration DG method. Our performance benchmarks indicate a slight advantage for collocation DG.</span></p></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"177 ","pages":"Article 108340"},"PeriodicalIF":4.3,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"3137573","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: 1

Resilience assessment of chemical processes using operable adaptive sparse identification of systems 使用可操作自适应系统稀疏识别的化学过程弹性评估

IF 4.3 2区工程技术

Computers & Chemical Engineering Pub Date : 2023-09-01 DOI: 10.1016/j.compchemeng.2023.108346

Bhushan Pawar , Bhavana Bhadriraju , Faisal Khan , Joseph Sang-II Kwon , Qingsheng Wang

{"title":"Resilience assessment of chemical processes using operable adaptive sparse identification of systems","authors":"Bhushan Pawar , Bhavana Bhadriraju , Faisal Khan , Joseph Sang-II Kwon , Qingsheng Wang","doi":"10.1016/j.compchemeng.2023.108346","DOIUrl":"https://doi.org/10.1016/j.compchemeng.2023.108346","url":null,"abstract":"<div><p>Ensuring resilience in process systems is essential for safe and sustainable operations. Resilience is a property of the system which is characterized by the absorption, adaptation, and recovery performances of the system. Fault prognosis predicts the system's behavior after the occurrence of a fault and the time to failure which in-turn helps in determining the intervention strategies for restoring the system to its normal operating conditions. In the proposed framework, an adaptive modeling technique called operable adaptive sparse identification of system is implemented for fault prognosis. The time to failure of the system is determined based on the predicted system behavior. The system's absorption, adaptation, and recovery performances are modeled for different available intervention strategies, and they are evaluated based on a resilience metric. A case study is conducted on a batch reactor in thermal runaway condition and various intervention strategies are employed to demonstrate the applicability of the framework.</p></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"177 ","pages":"Article 108346"},"PeriodicalIF":4.3,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"3137572","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: 1

Absorption-compression hybrid refrigeration analysis and application for energy conservation of cryogenic separation in propane dehydrogenation 吸收-压缩复合制冷分析及在丙烷脱氢低温分离中的节能应用

IF 4.3 2区工程技术

Computers & Chemical Engineering Pub Date : 2023-09-01 DOI: 10.1016/j.compchemeng.2023.108336

Wenjing Li, Yang Yang, Qiao Zhang, Xiao Feng

{"title":"Absorption-compression hybrid refrigeration analysis and application for energy conservation of cryogenic separation in propane dehydrogenation","authors":"Wenjing Li, Yang Yang, Qiao Zhang, Xiao Feng","doi":"10.1016/j.compchemeng.2023.108336","DOIUrl":"https://doi.org/10.1016/j.compchemeng.2023.108336","url":null,"abstract":"<div><p>Cryogenic separation is an energy extensive process in chemical industries and compression refrigeration (CR) is the most common refrigeration technology with huge energy consumption and carbon emission. Based on the principle and thermodynamic analysis of absorption refrigeration (AR) and CR, this paper puts forward serial AR-CR combined absorption-compression hybrid refrigeration (ACHR) technology as a substitution for traditional CR to conserve both power consumption and carbon emission. Industrial propane dehydrogenation is employed and the ACHR is introduced to accomplish the cryogenic separation by refrigerating temperature and load division. The phase transition of refrigerated streams encompassed by AR is crucial to the performance of ACHR. When the inter-connected temperature is determined to be 6 °C, the optimal refrigeration scenario is obtained. Through partial substitution of AR driven by waste heat for CR, the results show that the hybrid refrigeration can save 48.73% of power consumption and 110.8 GW h of energy per year, which is equivalent to the annual reduction of 39.8 kt standard coal and 0.12 Mt carbon emission. This work demonstrated that absorption-compression hybrid refrigeration is prospective in energy consumption and emission reduction industrially.</p></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"177 ","pages":"Article 108336"},"PeriodicalIF":4.3,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"3268599","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

Improved energy graph-based visualisation fault detection and isolation — A spectral theorem approach 改进的基于能量图的可视化故障检测和隔离——谱定理方法

IF 4.3 2区工程技术

Computers & Chemical Engineering Pub Date : 2023-09-01 DOI: 10.1016/j.compchemeng.2023.108326

Wikus Wolmarans , George van Schoor , Kenneth R. Uren

{"title":"Improved energy graph-based visualisation fault detection and isolation — A spectral theorem approach","authors":"Wikus Wolmarans , George van Schoor , Kenneth R. Uren","doi":"10.1016/j.compchemeng.2023.108326","DOIUrl":"https://doi.org/10.1016/j.compchemeng.2023.108326","url":null,"abstract":"<div><p>This paper illustrates how the energy graph-based visualisation (EGBV) fault detection and isolation (FDI) method may be interpreted in terms of the spectral theorem to gain insight into the sensitivity and robustness performance of the method. It is shown that the EGBV monitoring structure can be decomposed into components of varying importance. A formula is proposed as a guideline for informed component removal. These principles are applied to a practical heated two-tank process. It is shown that lesser-weighted components exhibit noisy behaviour and, when removed, increase the robustness of EGBV. Additionally, the computational requirements for the EGBV method and its fault signatures are reduced. It is also shown that retaining smaller components provides the benefit of improved sensitivity. Therefore, a trade-off exists between sensitive and robust process monitoring. Furthermore, it is acknowledged that component removal may compromise the resolution of EGBV’s fault signatures and so, a formula is derived to verify its resolution integrity.</p></div>","PeriodicalId":286,"journal":{"name":"Computers & Chemical Engineering","volume":"177 ","pages":"Article 108326"},"PeriodicalIF":4.3,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"1633404","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: 2