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A 2D Continuum Model Based on Particle-Resolved CFD for Packed-Bed Reactors
IF 4.2 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-04-15 DOI: 10.1021/acs.iecr.5c00351
Junqi Weng, Song Wen, Zhongming Shu, Jie Jiang, Guanghua Ye, Xinggui Zhou
Classical 2D continuum models often fail to accurately predict temperature distributions in packed bed reactors due to their reliance on empirical correlations and simplified assumptions regarding the bed structure. This work develops an improved 2D continuum model that utilizes particle-resolved computational fluid dynamics (PRCFD) simulations to determine the spatially distributed effective thermal conductivity. This model addresses the inaccuracies of classical 2D continuum models and the high computational cost of the PRCFD model. The proposed 2D continuum model is highly accurate, as demonstrated by comparisons with classical 2D continuum models in predicting radial and axial temperature profiles. Furthermore, the accuracy of the proposed model is further improved by using the sintered metal fiber method to calculate the effective thermal conductivity (2D-PW-SMF). The 2D-PW-SMF model shows excellent adaptability, yielding precise temperature predictions under various packing heights, tube-to-pellet diameter ratios, pellet shapes, inlet velocities, and temperature zones. The accuracy of the 2D-PW-SMF model is also examined using a dry reforming of methane reaction, demonstrating its great feasibility in industrial applications. This work provides a powerful and efficient tool for the design and optimization of industrial packed bed reactors.
{"title":"A 2D Continuum Model Based on Particle-Resolved CFD for Packed-Bed Reactors","authors":"Junqi Weng, Song Wen, Zhongming Shu, Jie Jiang, Guanghua Ye, Xinggui Zhou","doi":"10.1021/acs.iecr.5c00351","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00351","url":null,"abstract":"Classical 2D continuum models often fail to accurately predict temperature distributions in packed bed reactors due to their reliance on empirical correlations and simplified assumptions regarding the bed structure. This work develops an improved 2D continuum model that utilizes particle-resolved computational fluid dynamics (PRCFD) simulations to determine the spatially distributed effective thermal conductivity. This model addresses the inaccuracies of classical 2D continuum models and the high computational cost of the PRCFD model. The proposed 2D continuum model is highly accurate, as demonstrated by comparisons with classical 2D continuum models in predicting radial and axial temperature profiles. Furthermore, the accuracy of the proposed model is further improved by using the sintered metal fiber method to calculate the effective thermal conductivity (2D-PW-SMF). The 2D-PW-SMF model shows excellent adaptability, yielding precise temperature predictions under various packing heights, tube-to-pellet diameter ratios, pellet shapes, inlet velocities, and temperature zones. The accuracy of the 2D-PW-SMF model is also examined using a dry reforming of methane reaction, demonstrating its great feasibility in industrial applications. This work provides a powerful and efficient tool for the design and optimization of industrial packed bed reactors.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"3 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143832061","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Co-Optimization of Design and Energy Economics of a Multi-Functional Catalytic Reactor for Combined Water–Gas Shift and COS Hydrolysis
IF 4.2 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-04-15 DOI: 10.1021/acs.iecr.4c03859
Pranav V. Kherdekar, Shantanu Roy, Divesh Bhatia
A model-based methodological framework is presented for optimization of catalytic water–gas shift (WGS) and COS hydrolysis reactions that occur during the conditioning of syngas derived from carbonaceous fuels, for 100 metric tonnes/day methanol production. A 1D + 1D model is used to simulate a conventional system of two parallel fixed-bed reactors, and the system is optimized using the multiobjective NSGA-II algorithm to achieve the desired CO conversion (40%) while maximizing the COS conversion. Pareto-optimal fronts involving decision variables such as feed split in each reactor, operating temperature, catalyst particle diameter, and quantity are obtained. Design conditions required to attain low deviation from the desired CO conversion result in a lower COS conversion. Further, the total COS conversion is predominantly dependent on the design of the WGS reactor. A multifunctional reactor is then optimized, and the required CO and COS conversions could be achieved in the optimized single reactor. Reactor designs with low feed temperatures (220–280 °C) and high molar ratio of steam and CO (>0.95) result in high COS conversions, and the former is attributed to equilibrium limitations. Techno-economic optimization of the multifunctional reactor is further performed wherein the reactor and the associated heat exchanger network are optimized simultaneously, in contrast to the conventional sequential optimization. It is shown that higher feed temperatures (283–305 °C) are preferable from the perspective of heat integration and could eliminate the need for hot utility. While a high steam-to-CO ratio (∼1) results in high COS conversion, it also results in high operating costs. The multifunctional reactor is found to yield performance comparable to that of the conventional system, albeit with a lower total annualized cost.
{"title":"Co-Optimization of Design and Energy Economics of a Multi-Functional Catalytic Reactor for Combined Water–Gas Shift and COS Hydrolysis","authors":"Pranav V. Kherdekar, Shantanu Roy, Divesh Bhatia","doi":"10.1021/acs.iecr.4c03859","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03859","url":null,"abstract":"A model-based methodological framework is presented for optimization of catalytic water–gas shift (WGS) and COS hydrolysis reactions that occur during the conditioning of syngas derived from carbonaceous fuels, for 100 metric tonnes/day methanol production. A 1D + 1D model is used to simulate a conventional system of two parallel fixed-bed reactors, and the system is optimized using the multiobjective NSGA-II algorithm to achieve the desired CO conversion (40%) while maximizing the COS conversion. Pareto-optimal fronts involving decision variables such as feed split in each reactor, operating temperature, catalyst particle diameter, and quantity are obtained. Design conditions required to attain low deviation from the desired CO conversion result in a lower COS conversion. Further, the total COS conversion is predominantly dependent on the design of the WGS reactor. A multifunctional reactor is then optimized, and the required CO and COS conversions could be achieved in the optimized single reactor. Reactor designs with low feed temperatures (220–280 °C) and high molar ratio of steam and CO (>0.95) result in high COS conversions, and the former is attributed to equilibrium limitations. Techno-economic optimization of the multifunctional reactor is further performed wherein the reactor and the associated heat exchanger network are optimized simultaneously, in contrast to the conventional sequential optimization. It is shown that higher feed temperatures (283–305 °C) are preferable from the perspective of heat integration and could eliminate the need for hot utility. While a high steam-to-CO ratio (∼1) results in high COS conversion, it also results in high operating costs. The multifunctional reactor is found to yield performance comparable to that of the conventional system, albeit with a lower total annualized cost.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"121 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143837363","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Regeneration of Spent Iron Molybdate Catalysts via Ammonia Leaching for Catalytic Methanol Oxidation to Formaldehyde
IF 4.2 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-04-15 DOI: 10.1021/acs.iecr.5c00025
Yuji Qi, Yafei Liang, Mingli Bi, Shushuang Li, Zhen Shi, Jian Zhang, Xindang Zhang, Shuai Zhang, Yehong Wang, Feng Wang
The iron molybdate (FeMo) catalyst, due to its excellent catalytic activity, has been widely used in the oxidation of methanol to produce formaldehyde, while the partial loss of active molybdenum species leads to a short lifetime. The spent FeMo catalyst is generally discarded as solid waste; however, it still contains a significant amount of molybdenum species. Thus, the recovery and regeneration of molybdenum are greatly needed, yet it remains a great challenge. In this study, ammonia leaching was applied to recover molybdenum species from the spent FeMo catalyst, achieving a high recovery efficiency of 95.3%. Based on the results from XRD, Raman, and UV–vis analyses, the spent FeMo catalyst was found to consist of MoO3, Fe2(MoO4)3, and segregated FeOx, and then, a possible process for Mo leaching was proposed: Mo species leached rapidly from MoO3 at low pH values (<6.3), followed by leaching from Fe2(MoO4)3 at pH > 6.3. Meanwhile, segregated FeOx remained completely insoluble. Correspondingly, Mo species were leached as Mo3O102–, MoO42–, and Mo7O246–, which depend on the pH values during the leaching process. Finally, the leached Mo species were applied to prepare fresh FeMo catalysts for methanol oxidation. It showed 99.9% methanol conversion and 89.3% formaldehyde selectivity, which was comparable to that over the industrial FeMo catalyst. It also showed excellent catalytic stability in an ∼510 h continuous life test. These findings offer a potential pathway for large-scale industrial recovery and reuse of spent FeMo catalysts and other molybdenum-containing catalysts.
{"title":"Regeneration of Spent Iron Molybdate Catalysts via Ammonia Leaching for Catalytic Methanol Oxidation to Formaldehyde","authors":"Yuji Qi, Yafei Liang, Mingli Bi, Shushuang Li, Zhen Shi, Jian Zhang, Xindang Zhang, Shuai Zhang, Yehong Wang, Feng Wang","doi":"10.1021/acs.iecr.5c00025","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00025","url":null,"abstract":"The iron molybdate (FeMo) catalyst, due to its excellent catalytic activity, has been widely used in the oxidation of methanol to produce formaldehyde, while the partial loss of active molybdenum species leads to a short lifetime. The spent FeMo catalyst is generally discarded as solid waste; however, it still contains a significant amount of molybdenum species. Thus, the recovery and regeneration of molybdenum are greatly needed, yet it remains a great challenge. In this study, ammonia leaching was applied to recover molybdenum species from the spent FeMo catalyst, achieving a high recovery efficiency of 95.3%. Based on the results from XRD, Raman, and UV–vis analyses, the spent FeMo catalyst was found to consist of MoO<sub>3</sub>, Fe<sub>2</sub>(MoO<sub>4</sub>)<sub>3</sub>, and segregated FeO<i><sub><i>x</i></sub></i>, and then, a possible process for Mo leaching was proposed: Mo species leached rapidly from MoO<sub>3</sub> at low pH values (&lt;6.3), followed by leaching from Fe<sub>2</sub>(MoO<sub>4</sub>)<sub>3</sub> at pH &gt; 6.3. Meanwhile, segregated FeO<i><sub><i>x</i></sub></i> remained completely insoluble. Correspondingly, Mo species were leached as Mo<sub>3</sub>O<sub>10</sub><sup>2–</sup>, MoO<sub>4</sub><sup>2–</sup>, and Mo<sub>7</sub>O<sub>24</sub><sup>6–</sup>, which depend on the pH values during the leaching process. Finally, the leached Mo species were applied to prepare fresh FeMo catalysts for methanol oxidation. It showed 99.9% methanol conversion and 89.3% formaldehyde selectivity, which was comparable to that over the industrial FeMo catalyst. It also showed excellent catalytic stability in an ∼510 h continuous life test. These findings offer a potential pathway for large-scale industrial recovery and reuse of spent FeMo catalysts and other molybdenum-containing catalysts.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"22 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143837365","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Promotion Effect of Alkali Metals on Pt/Co-CeO2 Nanorod Catalysts for Low-Temperature CO Oxidation
IF 4.2 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-04-15 DOI: 10.1021/acs.iecr.4c04731
Yanbo Deng, Jiacheng Gao, Anmin Zhao, Wenjia Song, Wenhua Yin, Jiaxi He, Lei Yang, Li Yuan, Yuan Wang, Like Ouyang
Cerium-based materials show great potential in the field of CO catalytic oxidation. Introducing transition metals into CeO2 can effectively increase its oxygen vacancy concentration and adjust the surface and interface structures of the catalyst. Additionally, optimizing the electronic structure of the Pt active site through alkali metals can further improve the CO oxidation activity and stability. In this work, systematic characterization techniques including XRD, TEM, and BET confirmed the uniform dispersion of alkali metals and noble metal Pt on Co-CeO2 nanorods. Surface studies revealed that the alkali metals facilitated electron transfer from the support to the Pt active sites. In addition, in situ DRIFTS spectroscopy confirmed that CO catalysis oxidation on the Pt/K/Co-CeO2 catalyst predominantly follows the MvK mechanism, with carbonates serving as key intermediates. The activation of gas-phase O2 by abundant oxygen vacancies facilitates the generation of active oxygen species, thereby enhancing the level of CO oxidation. This study reveals promising perspectives for improving the catalysis activity of supported metal catalysts in CO oxidation through alkali metal modification.
{"title":"Promotion Effect of Alkali Metals on Pt/Co-CeO2 Nanorod Catalysts for Low-Temperature CO Oxidation","authors":"Yanbo Deng, Jiacheng Gao, Anmin Zhao, Wenjia Song, Wenhua Yin, Jiaxi He, Lei Yang, Li Yuan, Yuan Wang, Like Ouyang","doi":"10.1021/acs.iecr.4c04731","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04731","url":null,"abstract":"Cerium-based materials show great potential in the field of CO catalytic oxidation. Introducing transition metals into CeO<sub>2</sub> can effectively increase its oxygen vacancy concentration and adjust the surface and interface structures of the catalyst. Additionally, optimizing the electronic structure of the Pt active site through alkali metals can further improve the CO oxidation activity and stability. In this work, systematic characterization techniques including XRD, TEM, and BET confirmed the uniform dispersion of alkali metals and noble metal Pt on Co-CeO<sub>2</sub> nanorods. Surface studies revealed that the alkali metals facilitated electron transfer from the support to the Pt active sites. In addition, in situ DRIFTS spectroscopy confirmed that CO catalysis oxidation on the Pt/K/Co-CeO<sub>2</sub> catalyst predominantly follows the MvK mechanism, with carbonates serving as key intermediates. The activation of gas-phase O<sub>2</sub> by abundant oxygen vacancies facilitates the generation of active oxygen species, thereby enhancing the level of CO oxidation. This study reveals promising perspectives for improving the catalysis activity of supported metal catalysts in CO oxidation through alkali metal modification.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"60 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143832292","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Experimental Studies of the Highly Active Cu–Ni/In2O3 Catalyst for CO2 Hydrogenation to Methanol
IF 4.2 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-04-15 DOI: 10.1021/acs.iecr.5c00237
Xuewu Zhang, Liangkai Xu, Rui Zou, Chang-Jun Liu
The copper-based catalysts have been extensively exploited for the hydrogenation of CO2 to methanol. The In2O3-supported copper catalyst has also been investigated. However, its activity is not satisfactory, compared to that of other metal-promoted In2O3 catalysts. Herein, the In2O3-supported Cu–Ni bimetallic catalyst with a high dispersion of Ni and Cu species was prepared by chemical reduction. The addition of nickel leads to significantly higher activity at each temperature tested compared to Cu/In2O3. The activity of the bimetallic catalyst is also slightly higher than that of Ni/In2O3. For example, over Cu–Ni/In2O3 with a ca. 5/5 Cu/Ni weight percentage ratio, the CO2 conversion reaches 12.7% at 275 °C with a methanol selectivity of 66.6% and a methanol STY of 0.46 gMeOH gcat–1 h–1. However, the CO2 conversion and methanol selectivity are only 5.9 and 68.7% for Cu/In2O3 and 12.1 and 62.7% for Ni/In2O3 under the same condition. The use of Ni promotes the dispersion and activity of Cu/In2O3 and improves the stability of oxygen vacancies on the surface of In2O3, inhibiting the formation of the CuIn alloy. With the assistance of nickel, the Cu species also causes the formation of strongly CO adsorbed sites, resulting in improved methanol selectivity. Moreover, the Cu–Ni bimetallic catalyst has a strong hydrogen spillover effect, leading to more oxygen vacancies and improved CO2 adsorption.
{"title":"Experimental Studies of the Highly Active Cu–Ni/In2O3 Catalyst for CO2 Hydrogenation to Methanol","authors":"Xuewu Zhang, Liangkai Xu, Rui Zou, Chang-Jun Liu","doi":"10.1021/acs.iecr.5c00237","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00237","url":null,"abstract":"The copper-based catalysts have been extensively exploited for the hydrogenation of CO<sub>2</sub> to methanol. The In<sub>2</sub>O<sub>3</sub>-supported copper catalyst has also been investigated. However, its activity is not satisfactory, compared to that of other metal-promoted In<sub>2</sub>O<sub>3</sub> catalysts. Herein, the In<sub>2</sub>O<sub>3</sub>-supported Cu–Ni bimetallic catalyst with a high dispersion of Ni and Cu species was prepared by chemical reduction. The addition of nickel leads to significantly higher activity at each temperature tested compared to Cu/In<sub>2</sub>O<sub>3</sub>. The activity of the bimetallic catalyst is also slightly higher than that of Ni/In<sub>2</sub>O<sub>3</sub>. For example, over Cu–Ni/In<sub>2</sub>O<sub>3</sub> with a ca. 5/5 Cu/Ni weight percentage ratio, the CO<sub>2</sub> conversion reaches 12.7% at 275 °C with a methanol selectivity of 66.6% and a methanol STY of 0.46 g<sub>MeOH</sub> g<sub>cat</sub><sup>–1</sup> h<sup>–1</sup>. However, the CO<sub>2</sub> conversion and methanol selectivity are only 5.9 and 68.7% for Cu/In<sub>2</sub>O<sub>3</sub> and 12.1 and 62.7% for Ni/In<sub>2</sub>O<sub>3</sub> under the same condition. The use of Ni promotes the dispersion and activity of Cu/In<sub>2</sub>O<sub>3</sub> and improves the stability of oxygen vacancies on the surface of In<sub>2</sub>O<sub>3</sub>, inhibiting the formation of the CuIn alloy. With the assistance of nickel, the Cu species also causes the formation of strongly CO adsorbed sites, resulting in improved methanol selectivity. Moreover, the Cu–Ni bimetallic catalyst has a strong hydrogen spillover effect, leading to more oxygen vacancies and improved CO<sub>2</sub> adsorption.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"3 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143837366","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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 Design of Multieffect Vacuum Membrane Distillation Modules Based on the Combination of Computational Fluid Dynamics and Design of Experiments
IF 4.2 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-04-15 DOI: 10.1021/acs.iecr.5c00278
Weichen Jia, Xin Wang, Fang Cheng, Yulei Xing, Xiaoyue Zhao, Haiyang Chang, Zhi Wu
Multieffect membrane distillation (MD) is a process that can effectively reduce the energy consumption of the MD process, and it has broad industrial application prospects in the field of concentration and reduction of wastewater. Therefore, it is crucial to develop optimum membrane modules suitable for the multieffect distillation process. This study introduces a computational fluid dynamics (CFD) and design of experiments (DOE) integrated approach for the multiobjective optimization design of multieffect VMD modules, systematically investigating the interrelationships between structural variables and their coupled effects on module performance. First, a three-dimensional CFD model was established to calculate mass transfer flux (Jv), gain output ratio (GOR), and permeate-to-feed ratio (ϕp), and the CFD model was validated experimentally in a lab-scale VMD system. Based on the Box-Behnken response surface method (BBD response surface method), the inlet position, membrane surface length, and channel height of VMD modules were taken as variable factors to perform CFD simulation, and the response values of different variable combinations were obtained. The results show that inlet position and channel height are the main factors influencing Jv, and channel height is the main factor influencing GOR and ϕp. Based on these results, regression equations were developed to predict Jv, GOR, and ϕp, providing critical guidance for practical VMD module design. By application of the developed models, the structural dimensions of VMD modules were optimized to achieve concurrent improvements in both thermal efficiency and water productivity. These results establish a theoretical basis for deploying the optimized module in industrial-scale multieffect VMD systems.
{"title":"Optimal Design of Multieffect Vacuum Membrane Distillation Modules Based on the Combination of Computational Fluid Dynamics and Design of Experiments","authors":"Weichen Jia, Xin Wang, Fang Cheng, Yulei Xing, Xiaoyue Zhao, Haiyang Chang, Zhi Wu","doi":"10.1021/acs.iecr.5c00278","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00278","url":null,"abstract":"Multieffect membrane distillation (MD) is a process that can effectively reduce the energy consumption of the MD process, and it has broad industrial application prospects in the field of concentration and reduction of wastewater. Therefore, it is crucial to develop optimum membrane modules suitable for the multieffect distillation process. This study introduces a computational fluid dynamics (CFD) and design of experiments (DOE) integrated approach for the multiobjective optimization design of multieffect VMD modules, systematically investigating the interrelationships between structural variables and their coupled effects on module performance. First, a three-dimensional CFD model was established to calculate mass transfer flux (<i>J</i><sub>v</sub>), gain output ratio (GOR), and permeate-to-feed ratio (ϕ<sub>p</sub>), and the CFD model was validated experimentally in a lab-scale VMD system. Based on the Box-Behnken response surface method (BBD response surface method), the inlet position, membrane surface length, and channel height of VMD modules were taken as variable factors to perform CFD simulation, and the response values of different variable combinations were obtained. The results show that inlet position and channel height are the main factors influencing <i>J</i><sub>v</sub>, and channel height is the main factor influencing GOR and ϕ<sub>p</sub>. Based on these results, regression equations were developed to predict <i>J</i><sub>v</sub>, GOR, and ϕ<sub>p</sub>, providing critical guidance for practical VMD module design. By application of the developed models, the structural dimensions of VMD modules were optimized to achieve concurrent improvements in both thermal efficiency and water productivity. These results establish a theoretical basis for deploying the optimized module in industrial-scale multieffect VMD systems.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"6 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143837368","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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 Fluidized Bed Flow Field Reconstruction Using Limited Measurements
IF 4.2 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-04-15 DOI: 10.1021/acs.iecr.5c00522
Xieyu He, Yu Zhang, Qiang Zhou, Xiao Chen
The rapid acquisition of internal flow field data in fluidized beds is essential for applications in monitoring, prediction, risk warning, prevention, and diagnostics. This study proposes an effective approach for reconstructing the solid volume fraction field in fluidized beds based on sensor placement optimization. First, proper orthogonal decomposition (POD) is applied to the training set to reduce the dimensionality. Next, different sensor schemes are discussed, with Gappy POD utilizing sensor selection based on QR decomposition with column pivoting, reducing reconstruction errors from 671.3 and 541.0 to 58.1%, compared to random and regular sensor selection schemes. Furthermore, when the number and spatial distribution of sensors are fixed, multilayer perceptron (MLP) models deliver the best reconstruction performance, reducing errors by approximately 9%. These findings suggest that the QR sensor scheme can effectively guide sensor placement while MLP models can be employed to further optimize reconstruction accuracy.
快速获取流化床内部流场数据对于监测、预测、风险预警、预防和诊断等应用至关重要。本研究提出了一种基于传感器位置优化重建流化床固体体积分数场的有效方法。首先,对训练集进行适当的正交分解(POD)以降低维度。接下来,讨论了不同的传感器方案,其中 Gappy POD 利用基于 QR 分解的传感器选择和列透视,与随机和常规传感器选择方案相比,将重建误差从 671.3 和 541.0 降低到 58.1%。此外,当传感器的数量和空间分布固定时,多层感知器(MLP)模型的重建性能最佳,误差减少了约 9%。这些研究结果表明,QR 传感器方案能有效指导传感器的放置,而 MLP 模型则能进一步优化重建精度。
{"title":"Data-Driven Fluidized Bed Flow Field Reconstruction Using Limited Measurements","authors":"Xieyu He, Yu Zhang, Qiang Zhou, Xiao Chen","doi":"10.1021/acs.iecr.5c00522","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00522","url":null,"abstract":"The rapid acquisition of internal flow field data in fluidized beds is essential for applications in monitoring, prediction, risk warning, prevention, and diagnostics. This study proposes an effective approach for reconstructing the solid volume fraction field in fluidized beds based on sensor placement optimization. First, proper orthogonal decomposition (POD) is applied to the training set to reduce the dimensionality. Next, different sensor schemes are discussed, with Gappy POD utilizing sensor selection based on QR decomposition with column pivoting, reducing reconstruction errors from 671.3 and 541.0 to 58.1%, compared to random and regular sensor selection schemes. Furthermore, when the number and spatial distribution of sensors are fixed, multilayer perceptron (MLP) models deliver the best reconstruction performance, reducing errors by approximately 9%. These findings suggest that the QR sensor scheme can effectively guide sensor placement while MLP models can be employed to further optimize reconstruction accuracy.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"40 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143831968","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Sodium Carbonate-Roasting-Aqueous-Leaching Method to Process Flot-Grade Scheelite-Sulfide Tungsten Ore Concentrates 碳酸钠-焙烧-水溶液-浸出法处理白钨矿-硫化钨精矿
IF 4.2 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-04-15 DOI: 10.1021/acs.iecr.4c03754
Raj P. Singh Gaur, Thomas A. Wolfe, Scott A. Braymiller
Tungsten, the strongest natural metal on earth, has two main economic minerals: Wolframite (Fe,Mn)WO4 and scheelite (CaWO4). Approximately two-thirds of the world’s tungsten reserves consist of scheelite deposits. Scheelite high grade ore concentrate is expected to contain more than 50% W. However, low-grade (flot grade) scheelite concentrates with W-content as low as 11% are also reported. During the scheelite ore concentration process at the mine site, two grades of ore concentrates are prepared. These are known as high grade ore concentrate containing 55–60% tungsten and flot grade ore concentrate containing 12–36% tungsten. Most APT (Ammonium Para Tungstate) producing plants prefer to process only high-grade ore concentrates. Scheelite in flot grade ore concentrates is diluted with the presence of non-tungsten minerals such as phlogopite: KMg3(Si3Al)O10(OH)2; talc: Mg3Si4O10(OH)2; calcite: CaCO3; sulfide phases such as chalcopyrite: CuFeS2; and pyrrhotite: Fe1–xS; and calcium hydroxy apatite: Ca5(PO4)3(OH). These concentrates also contain flotation-chemicals, especially fatty acids which are not acceptable to the APT plants due to their suspected interference in the LIX (liquid ion exchange) step of the APT process. In fact, the conventional LIX process is not suitable to process flot grade scheelite ore concentrate without removing flotation chemicals and sulfide phases by heat treatment, an additional step that needs to be performed either at a third-party site, at the APT plant site or the mine site. In this paper, we propose an economic method that uses high and/or low temperature roasting of scheelite-sulfide flot grade ore concentrate in sodium carbonate. Tungsten from roasted scheelite flot concentrate is extracted in water, leaving a residue that could be disposed of or used in other applications. Sodium carbonate roasting experiments were conducted with 100 g of scheelite-sulfide flot grade ore concentrate in a furnace at the temperature 650–900 °C for 1–15 h. No oxidant, such as NaNO3, was used. The method is optimized for the amount of sodium carbonate, roasting temperature, and time as well as corrosion of the calciner tube metal. The amount of sodium carbonate used was 30–45% less than the amount of ore concentrates used in the roasting. Aqueous leaching of roasted concentrate resulted in concentrated filtrates containing 78 to120 g per liter tungsten, which can be economically processed for APT production (using LIX). The method aligns with circular hydrometallurgy for processing flot grade scheelite-sulfide ore concentrate, as it has one fewer step and uses cheaper Na2CO3 in place of NaOH.
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引用次数: 0
Multi-Fidelity Predictive Modeling for Residual Oil Hydrotreating Process
IF 3.8 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-04-15 DOI: 10.1021/acs.iecr.4c0433310.1021/acs.iecr.4c04333
Pengcheng Zhu, Fei Zhao*, Gang Chen, Bo Chen* and Xi Chen, 

The residual oil hydrotreating process presents challenges in input–output modeling due to its complex compositions, inaccurate mechanisms, and limited available data sets. Previous efforts indicate that single-fidelity modeling based on first-principles or actual data is inadequate for predicting effluent compositions. This work proposes an improved multifidelity modeling method, termed gradient addition and factor selection based nonlinear Gaussian process (GFNGP), which effectively integrates prior mechanisms and industrial data. By incorporating gradients and selecting factors, GFNGP outperforms the traditional multifidelity nonlinear autoregressive Gaussian process, low-fidelity neural network, and high-fidelity Gaussian process. Taking the low-fidelity neural network as the baseline, GFNGP reduces prediction error by at least 27% across seven output variables. Its robustness and applicability are verified by testing different training sets, yielding median performance improvements ranging from 12% to 64%. Consequently, GFNGP is a practicable modeling strategy for the residual oil hydrotreating process and prompts the petrochemical industry to operate intelligently and efficiently.

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引用次数: 0
A 2D Continuum Model Based on Particle-Resolved CFD for Packed-Bed Reactors
IF 3.8 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-04-15 DOI: 10.1021/acs.iecr.5c0035110.1021/acs.iecr.5c00351
Junqi Weng, Song Wen, Zhongming Shu, Jie Jiang, Guanghua Ye* and Xinggui Zhou, 

Classical 2D continuum models often fail to accurately predict temperature distributions in packed bed reactors due to their reliance on empirical correlations and simplified assumptions regarding the bed structure. This work develops an improved 2D continuum model that utilizes particle-resolved computational fluid dynamics (PRCFD) simulations to determine the spatially distributed effective thermal conductivity. This model addresses the inaccuracies of classical 2D continuum models and the high computational cost of the PRCFD model. The proposed 2D continuum model is highly accurate, as demonstrated by comparisons with classical 2D continuum models in predicting radial and axial temperature profiles. Furthermore, the accuracy of the proposed model is further improved by using the sintered metal fiber method to calculate the effective thermal conductivity (2D-PW-SMF). The 2D-PW-SMF model shows excellent adaptability, yielding precise temperature predictions under various packing heights, tube-to-pellet diameter ratios, pellet shapes, inlet velocities, and temperature zones. The accuracy of the 2D-PW-SMF model is also examined using a dry reforming of methane reaction, demonstrating its great feasibility in industrial applications. This work provides a powerful and efficient tool for the design and optimization of industrial packed bed reactors.

经典的二维连续模型通常无法准确预测填料床反应器中的温度分布,这是因为它们依赖于经验相关性以及对床层结构的简化假设。这项研究开发了一种改进的二维连续模型,利用颗粒分辨计算流体动力学(PRCFD)模拟来确定空间分布的有效热导率。该模型解决了经典二维连续模型的不准确性和 PRCFD 模型的高计算成本问题。在预测径向和轴向温度剖面时,通过与经典二维连续模型的比较,证明了所提出的二维连续模型具有很高的准确性。此外,通过使用烧结金属纤维法计算有效导热系数(2D-PW-SMF),还进一步提高了所提模型的准确性。2D-PW-SMF 模型显示出极佳的适应性,在各种填料高度、管与颗粒直径比、颗粒形状、入口速度和温度区域下都能获得精确的温度预测。此外,还利用甲烷干重整反应检验了二维-PW-SMF 模型的准确性,证明了其在工业应用中的巨大可行性。这项工作为工业填料床反应器的设计和优化提供了一个强大而高效的工具。
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引用次数: 0
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Industrial & Engineering Chemistry Research
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