Chemical Engineering Science最新文献

Optimal flowsheet configuration and grade transition policy for tandem polymerization processes based on microstructure

IF 4.7 2区工程技术

Chemical Engineering Science Pub Date : 2025-04-03 DOI: 10.1016/j.ces.2025.121618

Shi-Xiang Ruan, Zheng-Hong Luo, Xi-Bao Zhang

{"title":"Optimal flowsheet configuration and grade transition policy for tandem polymerization processes based on microstructure","authors":"Shi-Xiang Ruan, Zheng-Hong Luo, Xi-Bao Zhang","doi":"10.1016/j.ces.2025.121618","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121618","url":null,"abstract":"In response to increasing market volatility and the demand for high-quality products, this study pursues optimal flowsheet configurations and grade transition policies for tandem polymerization processes based on microstructural quality indices. To achieve this, a generalized continuous process model for tandem polymerization of ethylene with integrated molecular weight distributions (MWD) is established. A comprehensive differential–algebraic equations (DAE) model is then developed, in which dynamic MWD is reconstructed using the orthogonal collocation method. A simultaneous collocation approach is adopted to reformulate the DAE model into a large-scale nonlinear programming (NLP) problem, while a generalized initialization method is proposed to effectively solve the NLP problem. The optimized flowsheet configurations demonstrate high economic potential and flexibility, achieving over 80% monomer conversion and multiple polymer grades. The dynamic optimization methodologies efficiently solve MWD-based grade transition formulations, achieving high-performance control profiles that reduce off-spec products and transition time by over 30%. These methodologies demonstrate significant potential for microstructure-oriented optimization in complex polymerization processes.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"10 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143766872","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

Establishment of CFD-ANN-NSGA-II model for stirred reactor design

IF 4.7 2区工程技术

Chemical Engineering Science Pub Date : 2025-04-03 DOI: 10.1016/j.ces.2025.121614

Zhou Jiang, Jiajun Chen, Suwen Xie, Xingyan Li, Huazong Liu, Luyao Wang, Chen Hong, Ganlu Li, Hui Li, Kequan Chen

{"title":"Establishment of CFD-ANN-NSGA-II model for stirred reactor design","authors":"Zhou Jiang, Jiajun Chen, Suwen Xie, Xingyan Li, Huazong Liu, Luyao Wang, Chen Hong, Ganlu Li, Hui Li, Kequan Chen","doi":"10.1016/j.ces.2025.121614","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121614","url":null,"abstract":"Herein, the multiobjective optimization method based on the CFD-ANN-NSGA-Ⅱ model is proposed to efficiently optimize the structural parameters of the stirred reactor, thereby improving its gas–liquid mass transfer efficiency and reducing its energy consumption. Coupling CFD simulations with the ANN-NSGA-Ⅱ model enabled accurate performance predictions. The R2 values of the parameters ε, kLa, t, and P/V were 0.940, 0.989, 0.956, and 0.970, respectively, and their mean square error values were 0.0010, 0.0224, 0.0218, and 0.0521, respectively. The optimal reactor structural parameters were H/D = 2.16, d/D = 0.38, w/d = 0.50, and C1/D = 0.30. The ε and kLa values of the structure increased with optimization to 13.5 % and 0.171 s−1, respectively, while the t and P/V values decreased. The study describes an efficient and reliable theoretical method for the multiobjective optimization of chemical equipment, verifying the potential of adopting artificial intelligence in complex fluid system optimization, with important value for engineering applications.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"23 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143766693","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

Packed bed reactor technology in sugar oxidation

IF 4.7 2区工程技术

Chemical Engineering Science Pub Date : 2025-04-03 DOI: 10.1016/j.ces.2025.121580

Mouad Hachhach, Vincenzo Russo, Irina Simakova, Kari Eränen, Dmitry Yu Murzin, Tapio Salmi

{"title":"Packed bed reactor technology in sugar oxidation","authors":"Mouad Hachhach, Vincenzo Russo, Irina Simakova, Kari Eränen, Dmitry Yu Murzin, Tapio Salmi","doi":"10.1016/j.ces.2025.121580","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121580","url":null,"abstract":"Packed beds are among the most used reactors in many sectors of chemical industries. In this work, the aim was to develop a general dynamic heterogeneous multiscale model for continuous packed bed reactors, by using experimental data to improve the accuracy of mass transfer modelling. Arabinose oxidation to arabinoic acid with molecular oxygen was used as a case study.Experiments were performed in a continuous reactor system composed of a packed bed connected with a buffer tank for allowing recycling of the liquid phase and precise pH control. The packed bed was filled with laboratory prepared gold on alumina (3 %) catalyst extrudates. Various liquid flowrates were screened (150 mL/min, 200 mL/min and 250 mL/min). The obtained experimental results were used to estimate more accurately the gas–liquid mass transfer coefficient, which was implemented in the model by using the gPROMS Model Builder. The effect of different liquid flowrates on the reactor performance was evaluated. The results showed that complete arabinose conversion can be obtained in all the cases. However, a high conversion was achieved faster in case of higher liquid flowrates (9.9 h for the 250 mL/min, 10.4 h for the 200 mL/min and 10.95 h for 150 mL/min), which agreed with our experimental discoveries: the reason is that the high flow rate suppresses the external mass transfer resistances at the gas–liquid interface and around the catalyst extrudates.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"43 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143766694","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

Catalytic Enhancement of potassium aluminosilicates on Petroleum coke Gasification: Role of molar ratios and free potassium in KAlSi2O6

IF 4.7 2区工程技术

Chemical Engineering Science Pub Date : 2025-04-03 DOI: 10.1016/j.ces.2025.121593

Meirong Ke, Jiaofei Wang, Xudong Song, Yonghui Bai, Peng Lv, Weiguang Su, Guangsuo Yu

{"title":"Catalytic Enhancement of potassium aluminosilicates on Petroleum coke Gasification: Role of molar ratios and free potassium in KAlSi2O6","authors":"Meirong Ke, Jiaofei Wang, Xudong Song, Yonghui Bai, Peng Lv, Weiguang Su, Guangsuo Yu","doi":"10.1016/j.ces.2025.121593","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121593","url":null,"abstract":"Aluminosilicates derived from the interaction between alkali metals in biomass and silicate-aluminum minerals affect the gasification reactivity of petroleum coke (PC) during their co-gasification. To study the formation of active aluminosilicates and their catalytic mechanism on PC gasification, different potassium aluminosilicates were precisely synthesized using KOH, Al2O3, and SiO2 under simulated gasification conditions. The results show that when the molar ratio of K/(Al + Si) ≥ 0.481, Al/Si ≥ 1, KAlSiO4 is the main mineral, and KAlSi3O8 is formed when K/(Al + Si) ≤ 0.048, Al/Si < 1, respectively. Both of these two aluminosilicates have little influence on PC gasification. Conversely, when K/(Al + Si)≈1/3, Al/Si < 1, KAlSi2O6 is mainly formed and can significantly improve gasification reactivity. The carbon conversion of PC is enhanced by up to twofold with the addition of 30 %KAlSi2O6-based compounds at 1100 ℃. It is believed that the presence of free potassium in KAlSi2O6 molecular structure is the key to its better catalytic activity. The possible catalytic mechanism is also proposed.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"37 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143766692","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

Computational models for the prediction of yields in the autothermal pyrolysis of biomass

IF 4.7 2区工程技术

Chemical Engineering Science Pub Date : 2025-04-02 DOI: 10.1016/j.ces.2025.121599

Barlev R. Nagawkar, Shankar Subramaniam, Robert C. Brown, Alberto Passalacqua

引用次数: 0

Efficient degradation of organic pollutants using MnCuFe-LDH as a photo-fenton catalyst 利用 MnCuFe-LDH 作为光-芬顿催化剂高效降解有机污染物

IF 4.7 2区工程技术

Chemical Engineering Science Pub Date : 2025-04-02 DOI: 10.1016/j.ces.2025.121611

H. Mkaddem, A. Fdez-Sanromán, E. Rosales, M. Pazos, H. Benamor, M.A. Sanromán

{"title":"Efficient degradation of organic pollutants using MnCuFe-LDH as a photo-fenton catalyst","authors":"H. Mkaddem, A. Fdez-Sanromán, E. Rosales, M. Pazos, H. Benamor, M.A. Sanromán","doi":"10.1016/j.ces.2025.121611","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121611","url":null,"abstract":"A novel heterogeneous photocatalyst, MnCuFe- Layered Double Hydroxide (LDH), was successfully accomplished by co-precipitation method. Structural and morphological properties were ascertained and an amorphous structure, enhancing active site exposure and significantly boosting its intrinsic catalytic activity was observed. MnCuFe-LDH effectiveness was assessed in the degradation of Rhodamine B (RhB) and Antipyrine (ANT) solutions, by heterogeneous photo-Fenton process. This approach is designed to address key environmental challenges by providing a highly effective method for pollutant degradation. This aspect is particularly crucial when considering the necessity of avoiding false positives in environmental remediation efforts. The results demonstrated that MnCuFe-LDH exhibits remarkable degradation efficiency (RhB 97.23 % and ANT 72.76 % within only 1 h), under acidic conditions and UV-A radiation. The MnCuFe-LDH stability and reusability were confirmed through consistent performance in degrading RhB across five consecutive cycles. Additionally, the identification of degradation products generated during pollutant breakdown facilitated the understanding of pollutant degradation pathways.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"33 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143758052","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

Ionic Liquid-Based hybrid acidic catalysts enabling phase splitting and reactive separation for methyl esterification of Long-Chain fatty acids 离子液体基混合酸性催化剂可实现长链脂肪酸甲酯化的相分离和反应分离

IF 4.7 2区工程技术

Chemical Engineering Science Pub Date : 2025-04-02 DOI: 10.1016/j.ces.2025.121595

Wenquan Wu, Jiayin Zhang, Yongde Ma, Hongwei Zhang, Zhenping Cai, Yanning Cao, Kuan Huang, Lilong Jiang

{"title":"Ionic Liquid-Based hybrid acidic catalysts enabling phase splitting and reactive separation for methyl esterification of Long-Chain fatty acids","authors":"Wenquan Wu, Jiayin Zhang, Yongde Ma, Hongwei Zhang, Zhenping Cai, Yanning Cao, Kuan Huang, Lilong Jiang","doi":"10.1016/j.ces.2025.121595","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121595","url":null,"abstract":"Developing catalysts enabling reactive separation is a promising strategy to enhance reaction and separation efficiency of esterification processes. Herein, we designed a class of hybrid catalysts with p-toluenesulfonic acid (PTSA) as main catalyst, and hydrogensulfate ILs as support catalyst and extractant. Using the designed catalysts for methyl esterification of long-chain fatty acids, phase splitting can occur, resulting in ester-rich and catalyst-rich phases. Under optimal conditions, the conversion of palmitic acid (PA) gives methyl palmitate (MP) yield of 98.2 % in 3 h at 348.2 K. The catalysts are also applicable for effective conversion of other long-chain fatty acids and can be facilely recycled through liquid–liquid separation without loss of activity. COSMOtherm and Gaussian calculations were performed to rationalize the reactive separation behavior of the designed catalysts. The kinetic and thermodynamic properties of the esterification reaction were also examined using pseudo-homogeneous (PH) model with non-ideality corrections.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"38 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143758054","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

Cluster level analysis of mass transfer in a riser using CFD-DEM

IF 4.7 2区工程技术

Chemical Engineering Science Pub Date : 2025-04-02 DOI: 10.1016/j.ces.2025.121613

Balivada Kusum Kumar, Himanshu Goyal

引用次数: 0

Vine-pruning waste derived catalyst for ibuprofen degradation from water through ozonation

IF 4.7 2区工程技术

Chemical Engineering Science Pub Date : 2025-04-02 DOI: 10.1016/j.ces.2025.121612

Julia Nieto-Sandoval, Rodrigo P. Cavalcante, Bernardí Bayarri, Carmen Sans

引用次数: 0

Efficient activation of peroxymonosulfate by FeCe bimetallic nanoparticle loaded biochar for high-efficiency acetaminophen degradation

IF 4.7 2区工程技术

Chemical Engineering Science Pub Date : 2025-04-02 DOI: 10.1016/j.ces.2025.121604

Chenyu Du, Caijuan Zhong, Hui Xu, Shengxiao Zhang, Hou Chen, Qiang Xu

{"title":"Efficient activation of peroxymonosulfate by FeCe bimetallic nanoparticle loaded biochar for high-efficiency acetaminophen degradation","authors":"Chenyu Du, Caijuan Zhong, Hui Xu, Shengxiao Zhang, Hou Chen, Qiang Xu","doi":"10.1016/j.ces.2025.121604","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121604","url":null,"abstract":"Fe and Ce co-doped biochar composites were synthesized and used to activate peroxymonosulfate (PMS) to degrade acetaminophen (APAP). The results indicated that the catalyst with 5 % Ce doping (FeCe0.05/BC) resulted in the best activation performance, achieving 99.9 % APAP removal within 15 min. Fe species were the main active sites, and the introduction of Ce promoted the redox cycle of Fe2+/Fe3+ and accelerated the generation of reactive oxygen species (ROSs). Utilizing a combined approach of quenching studies and electron paramagnetic resonance spectroscopy, we have conclusively demonstrated the pivotal ROSs (•OH, SO4•−, O2•−, and 1O2) were involved in the degradation of APAP. Moreover, FeCe0.05/BC showed excellent stability and applicability, which are important for practical water treatment operations. We further loaded the catalyst onto the filter membrane to develop a microfiltration device and demonstrated that APAP could be removed by simple passage through the filter.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"56 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143758051","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