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Multiscale process systems engineering—analysis and design of chemical and energy systems from moleculardesign up to process optimization

《化学科学与工程前沿（英文）》 2022年 第16卷 第2期   页码 137-140 doi: 10.1007/s11705-021-2135-x

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Synergistic optimization framework for the process synthesis and design of biorefineries

《化学科学与工程前沿（英文）》 2022年 第16卷 第2期   页码 251-273 doi: 10.1007/s11705-021-2071-9

摘要： The conceptual process design of novel bioprocesses in biorefinery setups is an important task, which remains yet challenging due to several limitations. We propose a novel framework incorporating superstructure optimization and simulation-based optimization synergistically. In this context, several approaches for superstructure optimization based on different surrogate models can be deployed. By means of a case study, the framework is introduced and validated, and the different superstructure optimization approaches are benchmarked. The results indicate that even though surrogate-based optimization approaches alleviate the underlying computational issues, there remains a potential issue regarding their validation. The development of appropriate surrogate models, comprising the selection of surrogate type, sampling type, and size for training and cross-validation sets, are essential factors. Regarding this aspect, satisfactory validation metrics do not ensure a successful outcome from its embedded use in an optimization problem. Furthermore, the framework’s synergistic effects by sequentially performing superstructure optimization to determine candidate process topologies and simulation-based optimization to consolidate the process design under uncertainty offer an alternative and promising approach. These findings invite for a critical assessment of surrogate-based optimization approaches and point out the necessity of benchmarking to ensure consistency and quality of optimized solutions.

关键词： biotechnology     surrogate modelling     superstructure optimization     simulation-based optimization     process design    

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Degradation of refractory organics in concentrated leachate by the Fenton process: Central compositedesign for process optimization

Senem Yazici Guvenc, Gamze Varank

《环境科学与工程前沿（英文）》 2021年 第15卷 第1期 doi: 10.1007/s11783-020-1294-1

摘要： Abstract • 90% total COD, 95.3% inert COD and 97.2% UV254 were removed. • High R2 values (over 95%) for all responses were obtained with CCD. • Operational cost was calculated to be 0.238 €/g CODremoved for total COD removal. • Fenton oxidation was highly-efficient method for inert COD removal. • BOD5/COD ratio of leachate concentrate raised from 0.04 to 0.4. The primary aim of this study is inert COD removal from leachate nanofiltration concentrate because of its high concentration of resistant organic pollutants. Within this framework, this study focuses on the treatability of leachate nanofiltration concentrate through Fenton oxidation and optimization of process parameters to reach the maximum pollutant removal by using response surface methodology (RSM). Initial pH, Fe2+ concentration, H2O2/Fe2+ molar ratio and oxidation time are selected as the independent variables, whereas total COD, color, inert COD and UV254 removal are selected as the responses. According to the ANOVA results, the R2 values of all responses are found to be over 95%. Under the optimum conditions determined by the model (pH: 3.99, Fe2+: 150 mmol/L, H2O2/Fe2+: 3.27 and oxidation time: 84.8 min), the maximum COD removal efficiency is determined as 91.4% by the model. The color, inert COD and UV254 removal efficiencies are determined to be 99.9%, 97.2% and 99.5%, respectively, by the model, whereas the total COD, color, inert COD and UV254 removal efficiencies are found respectively to be 90%, 96.5%, 95.3% and 97.2%, experimentally under the optimum operating conditions. The Fenton process improves the biodegradability of the leachate NF concentrate, increasing the BOD5/COD ratio from the value of 0.04 to the value of 0.4. The operational cost of the process is calculated to be 0.238 €/g CODremoved. The results indicate that the Fenton oxidation process is an efficient and economical technology in improvement of the biological degradability of leachate nanofiltration concentrate and in removal of resistant organic pollutants.

关键词： Concentrated leachate     Fenton oxidation     Central composite design     Biodegradability     Inert COD    

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A review on membrane distillation in process engineering: design and exergy equations, materials and

《化学科学与工程前沿（英文）》 2022年 第16卷 第5期   页码 592-613 doi: 10.1007/s11705-021-2105-3

摘要： One of the problems that most afflicts humanity is the lack of clean water. Water stress, which is the pressure on the quantity and quality of water resources, exists in many places throughout the World. Desalination represents a valid solution to the scarcity of fresh water and several technologies are already well applied and successful (such as reverse osmosis), producing about 100 million m3·d−1 of fresh water. Further advances in the field of desalination can be provided by innovative processes such as membrane distillation. The latter is of particular interest for the treatment of waste currents from conventional desalination processes (for example the retentate of reverse osmosis) as it allows to desalt highly concentrated currents as it is not limited by concentration polarization phenomena. New perspectives have enhanced research activities and allowed a deeper understanding of mass and heat transport phenomena, membrane wetting, polarization phenomena and have encouraged the use of materials particularly suitable for membrane distillation applications. This work summarizes recent developments in the field of membrane distillation, studies for module length optimization, commercial membrane modules developed, recent patents and advancement of membrane material.

关键词： membrane distillation     recent developments     heat and mass transfer     wetting     membrane material    

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Energy-efficient recovery of tetrahydrofuran and ethyl acetate by triple-column extractive distillation: entrainer designand process optimization

Ao Yang, Yang Su, Tao Shi, Jingzheng Ren, Weifeng Shen, Teng Zhou

《化学科学与工程前沿（英文）》 2022年 第16卷 第2期   页码 303-315 doi: 10.1007/s11705-021-2044-z

摘要： An energy-efficient triple-column extractive distillation process is developed for recovering tetrahydrofuran and ethyl acetate from industrial effluent. The process development follows a rigorous hierarchical design procedure that involves entrainer design, thermodynamic analysis, process design and optimization, and heat integration. The computer-aided molecular design method is firstly used to find promising entrainer candidates and the best one is determined via rigorous thermodynamic analysis. Subsequently, the direct and indirect triple-column extractive distillation processes are proposed in the conceptual design step. These two extractive distillation processes are then optimized by employing an improved genetic algorithm. Finally, heat integration is performed to further reduce the process energy consumption. The results indicate that the indirect extractive distillation process with heat integration shows the highest performance in terms of the process economics.

关键词： extractive distillation     solvent selection     conceptual design     process optimization     heat integration    

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Optimization and simultaneous heat integration design of a coal-based ethylene glycol refining process

《化学科学与工程前沿（英文）》 2023年 第17卷 第9期   页码 1280-1288 doi: 10.1007/s11705-023-2301-4

摘要： Coal to ethylene glycol still lacks algorithm optimization achievements for distillation sequencing due to high-dimension and strong nonconvexity characteristics, although there are numerous reports on horizontal comparisons and process revamping. This scenario triggers the navigation in this paper into the simultaneous optimization of parameters and heat integration of the coal to ethylene glycol distillation scheme and double-effect superstructure by the self-adapting dynamic differential evolution algorithm. To mitigate the influence of the strong nonconvexity, a redistribution strategy is adopted that forcibly expands the population search domain by exerting external influence and then shrinks it again to judge the global optimal solution. After two redistributive operations under the parallel framework, the total annual cost and CO2 emissions are 0.61%/1.85% better for the optimized process and 3.74%/14.84% better for the superstructure than the sequential optimization. However, the thermodynamic efficiency of sequential optimization is 11.63% and 10.34% higher than that of simultaneous optimization. This study discloses the unexpected great energy-saving potential for the coal to ethylene glycol process that has long been unknown, as well as the strong ability of the self-adapting dynamic differential evolution algorithm to optimize processes described by the high-dimensional mathematical model.

关键词： ethylene glycol     redistribution     heat integration     optimization     parallel framework    

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基于活动方法的协同设计过程管理系统研究

郝永平,张建富,史春景,邵伟平

《中国工程科学》 2005年 第7卷 第12期   页码 69-73

摘要：

通过分析活动的组成及与过程建模的关系，提出了一种协同环境下设计过程管理的体系结构。根据产品开发过程的现状和特点，讨论了过程建模、多活动单元设计环境、过程监控以及系统间的数据交换等一系列重要的问题。最后，给出了协同设计过程管理和过程监控显示情况。

关键词： 活动理论     活动单元     过程建模     设计过程管理    

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“ALL FREE” — a novel design concept of applying partial oxidation process to vehicle

Ling LIN, Wenshuang LIN, Qingbiao LI, Yao ZHOU,

《化学科学与工程前沿（英文）》 2010年 第4卷 第2期   页码 207-212 doi: 10.1007/s11705-009-0240-3

摘要： With the rapid expansion of the global motor vehicle population, the transportation sector has taken up a growing proportion among all the carbon dioxide emission-related sectors. To contribute to solutions of the carbon dioxide-oriented problem in transportation, this paper proposes the “ALL FREE” concept that applies partial oxidation process instead of the conventional complete oxidation to vehicle engines. In such an engine, the fuels are partially oxidized into corresponding chemical products, which, as a result, enable the process to be theoretically free of CO, while the heat output of the partial oxidation could drive the vehicle. On the other hand, the resulting products are of great value, which could decrease or even counteract the cost of fuels in transportation. In this paper, the thermodynamic and kinetic data (e.g., the heat output and heat release rate) of five selected partial oxidation reactions were calculated at length to demonstrate and exemplify the theoretical feasibility of the “ALL FREE” concept. It turned out that the partial oxidation of -butane to maleic anhydride has the most potential to meet the basic requirements of this concept. To sum up, this design concept is of significant application potential for the reduction of CO emissions in the transportation industry, although there remain many technical challenges.

关键词： oxidation process     CO     complete oxidation     ALL FREE     -butane    

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Design and optimization of reactive distillation: a review

《化学科学与工程前沿（英文）》 2022年 第16卷 第6期   页码 799-818 doi: 10.1007/s11705-021-2128-9

摘要： Reactive distillation process, a representative process intensification technology, has been widely applied in the chemical industry. However, due to the strong interaction between reaction and separation, the extension of reactive distillation technology is restricted by the difficulties in process analysis and design. To overcome this problem, the design and optimization of reactive distillation have been widely studied and illustrated for plenty of reactive mixtures over the past three decades. These design and optimization methods of the reactive distillation process are classified into three categories: graphical, optimization-based, and evolutionary/heuristic methods. The primary objective of this article is to provide an up-to-date review of the existing design and optimization methods. Desired and output information, advantages and limitations of each method are stated, the modification and development for original methodologies are also reviewed. Perspectives on future research on the design and optimization of reactive distillation method are proposed for further research.

关键词： reactive distillation     process intensification     design method     reactive phase diagram     optimization algorithm    

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协同设计中基于DSM过程重构的研究

徐路宁,张和明,张永康

《中国工程科学》 2006年 第8卷 第5期   页码 52-57

摘要：

将设计结构矩阵方法应用到复杂产品的协同设计开发过程中，通过分析设计行为之间的信息交互获得DSM的量化表达，利用图论中的强连通分支问题算法识别耦合活动集，并在此基础上根据DSM重构原则对DSM进行模块化的过程重构，同时对块内设计任务进行聚类、撕裂，获得协同设计开发过程中的优化重组，为复杂产品的设计开发提供了有效的解决方法，并通过实例说明了该方法的实用性。

关键词： DSM（设计结构矩阵）     过程重构     耦合     撕裂    

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General framework for bridge life cycle design

Junhai MA, Airong CHEN, Jun HE

《结构与土木工程前沿（英文）》 2009年 第3卷 第1期   页码 50-56 doi: 10.1007/s11709-009-0004-7

摘要： Based on a detailed illustration for bridge life cycle design which comprises the processes of service life design, aesthetics design, performance design, environmental and ecological design, inspection, maintenance and repair design as well as cost analysis, this paper presented a general framework for bridge life cycle design comprising three design phases and six design processes.

关键词： bridge whole life design     design phase     design process     general framework    

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Computational design of structured chemical products

Faheem Mushtaq, Xiang Zhang, Ka Y. Fung, Ka M. Ng

《化学科学与工程前沿（英文）》 2021年 第15卷 第5期   页码 1033-1049 doi: 10.1007/s11705-020-2002-1

摘要： In chemical product design, the aim is to formulate a product with desired performance. Ingredients and internal product structure are two key drivers of product performance with direct impact on the mechanical, electrical, and thermal properties. Thus, there is a keen interest in elucidating the dependence of product performance on ingredients, structure, and the manufacturing process to form the structure. Design of product structure, particularly microstructure, is an intrinsically complex problem that involves different phases of different physicochemical properties, mass fraction, morphology, size distribution, and interconnectivity. Recently, computational methods have emerged that assist systematic microstructure quantification and prediction. The objective of this paper is to review these computational methods and to show how these methods as well as other developments in product design can work seamlessly in a proposed performance, ingredients, structure, and manufacturing process framework for the design of structured chemical products. It begins with the desired target properties and key ingredients. This is followed by computation for microstructure and then selection of processing steps to realize this microstructure. The framework is illustrated with the design of nanodielectric and die attach adhesive products.

关键词： product design     performance     ingredients     structure     manufacturing process framework     structured chemical products     microstructure design    

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Standard method design considerations for semi-quantification of total naphthenic acids in oil sandsprocess affected water by mass spectrometry: A review

Kevin A. Kovalchik, Matthew S. MacLennan, Kerry M. Peru, John V. Headley, David D.Y. Chen

《化学科学与工程前沿（英文）》 2017年 第11卷 第3期   页码 497-507 doi: 10.1007/s11705-017-1652-0

摘要： Naphthenic acids are a complex class of thousands of naturally occurring aliphatic and alicyclic carboxylic acids found in oil sands bitumen and in the wastewater generated from bitumen processing. Dozens of analytical methods have been developed for the semi-quantification of total naphthenic acids in water samples. However, different methods can give different results, prompting investigation into the comparability of the many methods. A review of important methodological features for analyzing total naphthenic acids is presented and informs the design of future standard methods for the semi-quantification of total naphthenic acids using mass spectrometry. The design considerations presented are a synthesis of discussions from an Environment and Climate Change Canada (ECCC) led taskforce of 10 laboratory experts from government, industry and academia during April 2016 and subsequent discussions between University of British Columbia and ECCC representatives. Matters considered are: extraction method, solvent, pH, and temperature; analysis instrumentation and resolution; choice of calibration standards; use of surrogate and internal standards; and use of online or offline separation prior to analysis. The design considerations are amenable to both time-of-flight and Orbitrap mass spectrometers.

关键词： total naphthenic acids     environmental samples     oil sands process affected water     polar organics     mass spectrometry    

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DE based economic control chart design and application for a typical petrochemical process

Zhi LI, Feng QIAN, Wenli DU, Weimin ZHONG

《工程管理前沿（英文）》 2017年 第4卷 第3期   页码 348-356 doi: 10.15302/J-FEM-2017043

摘要： Petrochemical industry plays an important role in the development of the national economy. Purified terephthalic acid (PTA) is one of the most important intermediate raw materials in the petrochemical and chemical fiber industries. PTA production has two parts: -xylene (PX) oxidation process and crude terephthalic acid (CTA) hydropurification process. The CTA hydropurification process is used to reduce impurities, such as 4-carboxybenzaldehyde, which is produced by a side reaction in the PX oxidation process and is harmful to the polyester industry. From the safety and economic viewpoints, monitoring this process is necessary. Four main faults of this process are analyzed in this study. The common process monitoring methods always use and SPE statistic as control limits. However, the traditional methods do not fully consider the economic viewpoint. In this study, a new economic control chart design method based on the differential evolution (DE) algorithm is developed. The DE algorithm transforms the economic control chart design problem to an optimization problem and is an excellent solution to such problem. Case studies of the main faults of the hydropurification process indicate that the proposed method can achieve minimum profit loss. This method is useful in economic control chart design and can provide guidance for the petrochemical industry.

关键词： petrochemical     PTA     economic control chart design     process monitoring     DE algorithm    

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多尺度材料与过程设计的数据驱动和机理混合建模方法 Perspective

周腾, Rafiqul Gani, Kai Sundmacher

《工程（英文）》 2021年 第7卷 第9期   页码 1231-1238 doi: 10.1016/j.eng.2020.12.022

摘要：

世界人口的不断增长要求加工业以更高效和更可持续的方式生产食品、燃料、化学品和消费品。功能性过程材料是这一挑战的核心。传统上，人们根据经验或者通过反复试验的方法来发现新型先进材料。随着理论方法和相关工具的不断改进和计算机能力的提高，现在流行使用计算方法来指导材料选择和设计，这种方法也非常有效。由于材料选择与材料使用的过程操作之间存在很强的相互作用，必须同时进行材料设计和过程设计。尽管有这种重要联系，但由于通常需要使用不同规模的多个模型，材料和过程的集成设计并不容易。混合建模为解决此类复杂的设计问题提供了一个有前景的选择。在混合建模中，用数据驱动模型描述原本计算成本高昂的材料特性，而用机理模型表示众所周知的过程相关原理。本文重点介绍了混合建模在多尺度材料和过程设计中的重要性。首先介绍通用设计方法，然后选择了六个重要的应用领域：四个来自化学工程领域，两个来自能源系统工程领域。对于选定的每个领域，讨论了使用混合建模进行多尺度材料和过程设计的最新研究。最后，本文给出了结论，指出当前研究的局限性和未来的发展空间。

关键词： 数据驱动     代理模型     机器学习     混合建模     材料设计     过程优化    

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标题 作者 时间 类型 操作

Multiscale process systems engineering—analysis and design of chemical and energy systems from moleculardesign up to process optimization

期刊论文

Synergistic optimization framework for the process synthesis and design of biorefineries

期刊论文

Degradation of refractory organics in concentrated leachate by the Fenton process: Central compositedesign for process optimization

Senem Yazici Guvenc, Gamze Varank

期刊论文

A review on membrane distillation in process engineering: design and exergy equations, materials and

期刊论文

Energy-efficient recovery of tetrahydrofuran and ethyl acetate by triple-column extractive distillation: entrainer designand process optimization

Ao Yang, Yang Su, Tao Shi, Jingzheng Ren, Weifeng Shen, Teng Zhou

期刊论文

Optimization and simultaneous heat integration design of a coal-based ethylene glycol refining process

期刊论文

基于活动方法的协同设计过程管理系统研究

郝永平,张建富,史春景,邵伟平

期刊论文

“ALL FREE” — a novel design concept of applying partial oxidation process to vehicle

Ling LIN, Wenshuang LIN, Qingbiao LI, Yao ZHOU,

期刊论文

Design and optimization of reactive distillation: a review

期刊论文

协同设计中基于DSM过程重构的研究

徐路宁,张和明,张永康

期刊论文

General framework for bridge life cycle design

Junhai MA, Airong CHEN, Jun HE

期刊论文

Computational design of structured chemical products

Faheem Mushtaq, Xiang Zhang, Ka Y. Fung, Ka M. Ng

期刊论文

Standard method design considerations for semi-quantification of total naphthenic acids in oil sandsprocess affected water by mass spectrometry: A review

Kevin A. Kovalchik, Matthew S. MacLennan, Kerry M. Peru, John V. Headley, David D.Y. Chen

期刊论文

DE based economic control chart design and application for a typical petrochemical process

Zhi LI, Feng QIAN, Wenli DU, Weimin ZHONG

期刊论文

多尺度材料与过程设计的数据驱动和机理混合建模方法

周腾, Rafiqul Gani, Kai Sundmacher

期刊论文