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Correlations for the Interphase Drag in the Two-Fluid Model of Gas–Liquid Flows through Packed-Bed Reactors
IF 4.2 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-02-24 DOI: 10.1021/acs.iecr.4c04147
Pranay P. Nagrani, Amy M. Marconnet, Ivan C. Christov
Experiments conducted by NASA measured the pressure drop due to gas–liquid flow through a packed-bed reactor under microgravity conditions. From these experiments, we develop correlations for the gas–liquid fgl interphase drag in a two-fluid model (TFM). We use an Ergun-type closure for liquid–solid drag. Then, under a one-dimensional (1D) flow assumption, fgl is the only unknown in the TFM. Using a data-driven approach, we determine fgl and correlate it (via composite fits) with the liquid and gas Reynolds numbers, Rel and Reg, respectively, and the Suratman number Sul. To validate the proposed fgl(Rel, Reg, Sul) closure, we perform two-dimensional transient simulations at microgravity conditions using ANSYS Fluent and employing an Euler–Euler formulation. We find good agreement between the simulations based on the proposed fgl closure and the experimental data.
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引用次数: 0
Artificial Intelligence Meets Laboratory Automation in Discovery and Synthesis of Metal–Organic Frameworks: A Review
IF 4.2 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-02-24 DOI: 10.1021/acs.iecr.4c04636
Yiming Zhao, Yongjia Zhao, Jian Wang, Zhuo Wang
This review discusses the transformative impact of the convergence of artificial intelligence (AI) and laboratory automation on the discovery and synthesis of metal–organic frameworks (MOFs). MOFs, known for their tunable structures and extensive applications in fields such as energy storage, drug delivery, and environmental remediation, pose significant challenges due to their complex synthesis processes and high structural diversity. Laboratory automation has streamlined repetitive tasks, enabled high-throughput screening of reaction conditions, and accelerated the optimization of synthesis protocols. The integration of AI, particularly Transformers and large language models (LLMs), has further revolutionized MOF research by analyzing massive data sets, predicting material properties, and guiding experimental design. The emergence of self-driving laboratories (SDLs), where AI-driven decision-making is coupled with automated experimentation, represents the next frontier in MOF research. While challenges remain in fully realizing the potential of this synergistic approach, the integration of AI and laboratory automation heralds a new era of efficiency and innovation in the discovery and engineering of MOF materials.
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引用次数: 0
A DWCVaR-Based Optimization Approach For Multi-Period Refinery Planning Incorporating Equipment Maintenance Under Uncertainty
IF 3.8 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-02-24 DOI: 10.1021/acs.iecr.4c0337810.1021/acs.iecr.4c03378
Jiahao Lai, Ya Liu*, Bo Chen and Hanli Wang*, 

Refinery production planning is the cornerstone of operational decision-making in refineries. However, current practices often optimize production planning independently, neglecting the influence of equipment maintenance planning on production planning and the coupling relationship between them. Furthermore, the pervasive issue of uncertainty poses significant challenges to decision-making processes. To address these issues, this paper proposes a collaborative optimization model that aims to optimize both production planning and equipment maintenance planning simultaneously, thereby maximizing economic returns under uncertainty. Specifically, this study utilizes the 1-norm and ∞-norm of uncertainty sets, applying the Data-driven Worst Conditional Value at Risk (DWCVaR) method to reformulate the uncertainty model and reduce decision-making risks. To accelerate the solution process, we propose a single-layer computational approach approximating the current two-layer iterative algorithm. Empirical validation demonstrates that the proposed methods not only achieve higher economic benefits but also accelerate the solution process without compromising solution accuracy.

{"title":"A DWCVaR-Based Optimization Approach For Multi-Period Refinery Planning Incorporating Equipment Maintenance Under Uncertainty","authors":"Jiahao Lai,&nbsp;Ya Liu*,&nbsp;Bo Chen and Hanli Wang*,&nbsp;","doi":"10.1021/acs.iecr.4c0337810.1021/acs.iecr.4c03378","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03378https://doi.org/10.1021/acs.iecr.4c03378","url":null,"abstract":"<p >Refinery production planning is the cornerstone of operational decision-making in refineries. However, current practices often optimize production planning independently, neglecting the influence of equipment maintenance planning on production planning and the coupling relationship between them. Furthermore, the pervasive issue of uncertainty poses significant challenges to decision-making processes. To address these issues, this paper proposes a collaborative optimization model that aims to optimize both production planning and equipment maintenance planning simultaneously, thereby maximizing economic returns under uncertainty. Specifically, this study utilizes the 1-norm and ∞-norm of uncertainty sets, applying the Data-driven Worst Conditional Value at Risk (DWCVaR) method to reformulate the uncertainty model and reduce decision-making risks. To accelerate the solution process, we propose a single-layer computational approach approximating the current two-layer iterative algorithm. Empirical validation demonstrates that the proposed methods not only achieve higher economic benefits but also accelerate the solution process without compromising solution accuracy.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"64 9","pages":"4979–4990 4979–4990"},"PeriodicalIF":3.8,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143547452","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
Adsorption of Cr(VI) from Industrial Wastewater Using a Novel Zeolite-A/Fe3O4/Biochar/MOF-5 Composite
IF 3.8 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-02-23 DOI: 10.1021/acs.iecr.4c0428210.1021/acs.iecr.4c04282
Tessema Derbe, Lijalem Ayele, Teketel Girma Gindose, Gebrehiwot Gebreslassie, Taju Sani and Enyew Amare Zereffa*, 

Disposal of Cr(VI) into environments without adequate pretreatment from various industrial wastes has detrimental effects on human health that range from skin irritation to cancer depending on the dose and the exposure level. Taking this into consideration, a novel Zeolite-A/Fe3O4/Biochar/MOF-5 (Z-A/Fe3O4/BC/MOF-5) composite was synthesized through the solvothermal method for the adsorption of Cr(VI) from industrial wastewater. The phase structure, surface area, functional group, surface morphology, and elemental composition of the as-synthesized adsorbent were characterized by using XRD, BET, FT-IR, and SEM-EDX, respectively. The batch adsorption was studied by optimizing the adsorption parameters. The maximum adsorption efficiency (95.12%) and adsorption capacity (47.57 mg/g) were obtained at 15 mg/L of initial concentration, 0.3 g/L of adsorbent dose, 120 min of contact time, and pH = 5, respectively. The adsorption isotherm and kinetic of Z-A/Fe3O4/BC/MOF-5 composite were well fitted with the Freundlich and pseudo-second-order models, which suggests that the adsorption occurred through chemosorption on the heterogeneous adsorbent’s surface. Furthermore, the recyclability of the Z-A/Fe3O4/BC/MOF-5 adsorbent was conducted for five successive runs and resulted in 95.07, 89.59, 85.69, 71.74, and 64.83% for the first, second, third, fourth, and fifth runs, respectively. The synthesized quaternary adsorbent was finally tested on industrial wastewater with a Cr(VI) initial concentration of 36.27 mg/L collected from Batu Tannery Industry PLC, Ethiopia. Interestingly, the Z-A/Fe3O4/BC/MOF-5 composite shows higher adsorption performance, 92.85% Cr(VI) removal efficiency, much higher than its pristine MOF-5 (90.57%), binary Z-A/MOF-5 (83.05%), and ternary Z-A/Fe3O4/BC (82.83%) composites. This could be due to the synergic effect of the individual materials in the Z-A/Fe3O4/BC/MOF-5 composite. Consequently, the quaternary Z-A/Fe3O4/BC/MOF-5 composite is promising for the removal of Cr(VI) from industrial wastewater.

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引用次数: 0
Balance of the Proton Conductivity and Dimensional Stability of Sulfonated Poly(ether ether ketone) Membranes through Ionic–Covalent Cross-Linking
IF 4.2 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-02-23 DOI: 10.1021/acs.iecr.4c04128
Xueyan Lv, Luyang Ding, Xinji Yu, Jihai Duan, Weiwen Wang, Shuguo Qu
To enhance proton transfer within the proton exchange membrane, a combination of ionic and covalent cross-linking strategies was utilized to fabricate sulfonated poly(ether ether ketone) (SPEEK) composite membranes. Side chains of SPEEK were grafted, and then, the ionic cross-linking intermediates were mixed with ionic liquid (IL) [AMIM][Cl] and graphene oxide (GO). Covalent cross-linking was subsequently achieved through the Menshutkin reaction. By adjusting the proportions of IL and GO, SPEEK ionic–covalent cross-linking composite membranes (C-SPEEK/IL/GO) with enhanced performance were synthesized. The establishment of the ionic cross-linking network and the presence of covalent cross-linking within the composite membranes were confirmed using Fourier Transform Infrared Spectroscopy (FT-IR) and X-ray photoelectron spectroscopy (XPS), respectively. The intricate microscopic network structure within the C-SPEEK/IL/GO facilitates rapid proton transport. Consequently, the proton conductivity of C-SPEEK/IL/GO-1% attained a remarkable 47.43 mS·cm–1 at 120 °C. The ionic–covalent cross-linking network within the C-SPEEK/IL/GO combined membrane endows it with a dense architecture, which constricts the hydrophilic channels, thereby enhancing the membrane’s dimensional stability. Additionally, the thermal stability of the C-SPEEK/IL/GO composite membrane has been significantly enhanced compared to that of the pristine SPEEK.
{"title":"Balance of the Proton Conductivity and Dimensional Stability of Sulfonated Poly(ether ether ketone) Membranes through Ionic–Covalent Cross-Linking","authors":"Xueyan Lv, Luyang Ding, Xinji Yu, Jihai Duan, Weiwen Wang, Shuguo Qu","doi":"10.1021/acs.iecr.4c04128","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04128","url":null,"abstract":"To enhance proton transfer within the proton exchange membrane, a combination of ionic and covalent cross-linking strategies was utilized to fabricate sulfonated poly(ether ether ketone) (SPEEK) composite membranes. Side chains of SPEEK were grafted, and then, the ionic cross-linking intermediates were mixed with ionic liquid (IL) [AMIM][Cl] and graphene oxide (GO). Covalent cross-linking was subsequently achieved through the Menshutkin reaction. By adjusting the proportions of IL and GO, SPEEK ionic–covalent cross-linking composite membranes (C-SPEEK/IL/GO) with enhanced performance were synthesized. The establishment of the ionic cross-linking network and the presence of covalent cross-linking within the composite membranes were confirmed using Fourier Transform Infrared Spectroscopy (FT-IR) and X-ray photoelectron spectroscopy (XPS), respectively. The intricate microscopic network structure within the C-SPEEK/IL/GO facilitates rapid proton transport. Consequently, the proton conductivity of C-SPEEK/IL/GO-1% attained a remarkable 47.43 mS·cm<sup>–1</sup> at 120 °C. The ionic–covalent cross-linking network within the C-SPEEK/IL/GO combined membrane endows it with a dense architecture, which constricts the hydrophilic channels, thereby enhancing the membrane’s dimensional stability. Additionally, the thermal stability of the C-SPEEK/IL/GO composite membrane has been significantly enhanced compared to that of the pristine SPEEK.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"18 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-02-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143473465","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
Synthesis of Cross-Linked Polyolefin Elastomers with High Performance Yet Good Reprocessability
IF 3.8 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-02-23 DOI: 10.1021/acs.iecr.4c0413410.1021/acs.iecr.4c04134
Yangke Xiao, Liqian Zhu, Hanyu Gao, Qingyue Wang, Wen-Jun Wang, Bo-Geng Li* and Pingwei Liu*, 

The development of polymer materials with high performance and good reusability is critical to sustainability of the polymer industry. However, the balance of these two aspects in elastomers and rubbers is highly challenging. Here, we report the synthesis of a novel polyolefin elastomer (POE) dynamically cross-linked by an imine-linked boronic ester. It improves the tensile strength at break (σ) of POE by 148.2%, Young’s modulus (E) by 92.6%, and the tensile toughness (UT) by 49.4%, with a slightly decreased elongation at break. The cross-linked POE also has higher thermal resistance than the pristine one and presents a steady storage modulus plateau of 2.8 MPa above 150 °C. Moreover, it can be reprocessed with an impressive recovery ratio of UT of 89.7% because of the dynamic exchanges of the boronic ester and imine. Dynamic mechanical analysis shows that the cross-linking of an imine-linked boronic ester has a short characteristic relaxation time of 9.6 min and a low apparent activation energy of 65.1 kJ·mol–1. Our study on dynamically cross-linked POEs provides a new way for the sustainable development of polymer elastomers.

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引用次数: 0
Adsorption of Cr(VI) from Industrial Wastewater Using a Novel Zeolite-A/Fe3O4/Biochar/MOF-5 Composite
IF 4.2 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-02-23 DOI: 10.1021/acs.iecr.4c04282
Tessema Derbe, Lijalem Ayele, Teketel Girma Gindose, Gebrehiwot Gebreslassie, Taju Sani, Enyew Amare Zereffa
Disposal of Cr(VI) into environments without adequate pretreatment from various industrial wastes has detrimental effects on human health that range from skin irritation to cancer depending on the dose and the exposure level. Taking this into consideration, a novel Zeolite-A/Fe3O4/Biochar/MOF-5 (Z-A/Fe3O4/BC/MOF-5) composite was synthesized through the solvothermal method for the adsorption of Cr(VI) from industrial wastewater. The phase structure, surface area, functional group, surface morphology, and elemental composition of the as-synthesized adsorbent were characterized by using XRD, BET, FT-IR, and SEM-EDX, respectively. The batch adsorption was studied by optimizing the adsorption parameters. The maximum adsorption efficiency (95.12%) and adsorption capacity (47.57 mg/g) were obtained at 15 mg/L of initial concentration, 0.3 g/L of adsorbent dose, 120 min of contact time, and pH = 5, respectively. The adsorption isotherm and kinetic of Z-A/Fe3O4/BC/MOF-5 composite were well fitted with the Freundlich and pseudo-second-order models, which suggests that the adsorption occurred through chemosorption on the heterogeneous adsorbent’s surface. Furthermore, the recyclability of the Z-A/Fe3O4/BC/MOF-5 adsorbent was conducted for five successive runs and resulted in 95.07, 89.59, 85.69, 71.74, and 64.83% for the first, second, third, fourth, and fifth runs, respectively. The synthesized quaternary adsorbent was finally tested on industrial wastewater with a Cr(VI) initial concentration of 36.27 mg/L collected from Batu Tannery Industry PLC, Ethiopia. Interestingly, the Z-A/Fe3O4/BC/MOF-5 composite shows higher adsorption performance, 92.85% Cr(VI) removal efficiency, much higher than its pristine MOF-5 (90.57%), binary Z-A/MOF-5 (83.05%), and ternary Z-A/Fe3O4/BC (82.83%) composites. This could be due to the synergic effect of the individual materials in the Z-A/Fe3O4/BC/MOF-5 composite. Consequently, the quaternary Z-A/Fe3O4/BC/MOF-5 composite is promising for the removal of Cr(VI) from industrial wastewater.
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引用次数: 0
Synthesis of Cross-Linked Polyolefin Elastomers with High Performance Yet Good Reprocessability
IF 4.2 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-02-23 DOI: 10.1021/acs.iecr.4c04134
Yangke Xiao, Liqian Zhu, Hanyu Gao, Qingyue Wang, Wen-Jun Wang, Bo-Geng Li, Pingwei Liu
The development of polymer materials with high performance and good reusability is critical to sustainability of the polymer industry. However, the balance of these two aspects in elastomers and rubbers is highly challenging. Here, we report the synthesis of a novel polyolefin elastomer (POE) dynamically cross-linked by an imine-linked boronic ester. It improves the tensile strength at break (σ) of POE by 148.2%, Young’s modulus (E) by 92.6%, and the tensile toughness (UT) by 49.4%, with a slightly decreased elongation at break. The cross-linked POE also has higher thermal resistance than the pristine one and presents a steady storage modulus plateau of 2.8 MPa above 150 °C. Moreover, it can be reprocessed with an impressive recovery ratio of UT of 89.7% because of the dynamic exchanges of the boronic ester and imine. Dynamic mechanical analysis shows that the cross-linking of an imine-linked boronic ester has a short characteristic relaxation time of 9.6 min and a low apparent activation energy of 65.1 kJ·mol–1. Our study on dynamically cross-linked POEs provides a new way for the sustainable development of polymer elastomers.
开发具有高性能和良好重复使用性的聚合物材料对于聚合物行业的可持续发展至关重要。然而,如何在弹性体和橡胶中平衡这两方面的要求却极具挑战性。在此,我们报告了一种新型聚烯烃弹性体(POE)的合成,该弹性体通过亚胺连接的硼酸酯进行动态交联。它使 POE 的断裂拉伸强度 (σ)提高了 148.2%,杨氏模量 (E) 提高了 92.6%,拉伸韧度 (UT) 提高了 49.4%,断裂伸长率略有下降。交联 POE 的耐热性也高于原始 POE,在 150 °C 以上呈现出 2.8 MPa 的稳定存储模量平台。此外,由于硼酸酯和亚胺的动态交换,交联 POE 可进行再加工,UT 回收率高达 89.7%。动态力学分析表明,亚胺键合硼酸酯的交联具有较短的特征松弛时间(9.6 分钟)和较低的表观活化能(65.1 kJ-mol-1)。我们对动态交联 POE 的研究为聚合物弹性体的可持续发展提供了一条新途径。
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引用次数: 0
Balance of the Proton Conductivity and Dimensional Stability of Sulfonated Poly(ether ether ketone) Membranes through Ionic–Covalent Cross-Linking
IF 3.8 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-02-23 DOI: 10.1021/acs.iecr.4c0412810.1021/acs.iecr.4c04128
Xueyan Lv, Luyang Ding, Xinji Yu, Jihai Duan, Weiwen Wang and Shuguo Qu*, 

To enhance proton transfer within the proton exchange membrane, a combination of ionic and covalent cross-linking strategies was utilized to fabricate sulfonated poly(ether ether ketone) (SPEEK) composite membranes. Side chains of SPEEK were grafted, and then, the ionic cross-linking intermediates were mixed with ionic liquid (IL) [AMIM][Cl] and graphene oxide (GO). Covalent cross-linking was subsequently achieved through the Menshutkin reaction. By adjusting the proportions of IL and GO, SPEEK ionic–covalent cross-linking composite membranes (C-SPEEK/IL/GO) with enhanced performance were synthesized. The establishment of the ionic cross-linking network and the presence of covalent cross-linking within the composite membranes were confirmed using Fourier Transform Infrared Spectroscopy (FT-IR) and X-ray photoelectron spectroscopy (XPS), respectively. The intricate microscopic network structure within the C-SPEEK/IL/GO facilitates rapid proton transport. Consequently, the proton conductivity of C-SPEEK/IL/GO-1% attained a remarkable 47.43 mS·cm–1 at 120 °C. The ionic–covalent cross-linking network within the C-SPEEK/IL/GO combined membrane endows it with a dense architecture, which constricts the hydrophilic channels, thereby enhancing the membrane’s dimensional stability. Additionally, the thermal stability of the C-SPEEK/IL/GO composite membrane has been significantly enhanced compared to that of the pristine SPEEK.

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引用次数: 0
Thiourea Modification Promoting the Activity on Pt/CeO2 for CO Oxidation by Weakening the Metal–Support Interaction
IF 4.2 3区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-02-22 DOI: 10.1021/acs.iecr.4c04820
Lijun Ni, Wei Tan, Bifeng Zhang, Qi Zhang, Jing Xu, Ying Zhang, Chengsi Pan, Yongfa Zhu, Fudong Liu, Yang Lou
Supported metal catalysts play a vital role in the chemical industry; however, ensuring high activity while maintaining high stability remains a significant challenge. Herein, a strategy for modulating the metal–support interactions (MSIs) in CeO2-supported Pt-based catalyst via doping N into ceria using thiourea as a dopant (Pt/TA-CeO2) is proposed, through which excellent low-temperature CO oxidation activity and recycling stability are achieved simultaneously. Experimental characterization results demonstrate that the introduction of thiourea properly alters the structural defects and electronic state of Pt in the Pt/TA-CeO2 catalyst, thereby weakening the metal–support interaction. As a result, the complete conversion temperature of Pt/TA-CeO2 decreases from 200 to 150 °C while still maintaining high activity after 11 cycles of CO oxidation. This work offers valuable insights into modulating the catalytic capability in essential reactions by regulating the metal–support interactions in supported metal catalysts.
{"title":"Thiourea Modification Promoting the Activity on Pt/CeO2 for CO Oxidation by Weakening the Metal–Support Interaction","authors":"Lijun Ni, Wei Tan, Bifeng Zhang, Qi Zhang, Jing Xu, Ying Zhang, Chengsi Pan, Yongfa Zhu, Fudong Liu, Yang Lou","doi":"10.1021/acs.iecr.4c04820","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04820","url":null,"abstract":"Supported metal catalysts play a vital role in the chemical industry; however, ensuring high activity while maintaining high stability remains a significant challenge. Herein, a strategy for modulating the metal–support interactions (MSIs) in CeO<sub>2</sub>-supported Pt-based catalyst via doping N into ceria using thiourea as a dopant (Pt/TA-CeO<sub>2</sub>) is proposed, through which excellent low-temperature CO oxidation activity and recycling stability are achieved simultaneously. Experimental characterization results demonstrate that the introduction of thiourea properly alters the structural defects and electronic state of Pt in the Pt/TA-CeO<sub>2</sub> catalyst, thereby weakening the metal–support interaction. As a result, the complete conversion temperature of Pt/TA-CeO<sub>2</sub> decreases from 200 to 150 °C while still maintaining high activity after 11 cycles of CO oxidation. This work offers valuable insights into modulating the catalytic capability in essential reactions by regulating the metal–support interactions in supported metal catalysts.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"3 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143470608","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
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Industrial & Engineering Chemistry Research
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