Pub Date : 2025-05-18DOI: 10.1021/acs.iecr.5c00580
Qian-Wen Lu, Qing He, Qing-Shuai Zhang, Da Sheng, Song-Hai Wu, Yong Liu, Xu Han
Although thermocatalytic oxidation of 5-hydroxymethylfurfural (HMF) to 2,5-formylfuran (DFF) by O2 is an important reaction, achieving a high yield of DFF is still challenging. In this study, a series of MoxCuy/NH2-SBA-15 are prepared, and Mo3Cu1/NH2-SBA-15 exhibits the desirable catalytic reactivity with a complete conversion of HMF and high selectivity of 94.4% toward DFF. XPS and EPR analyses indicate that the abundant oxygen vacancies (Ov) and Cu(I) are the reactive sites for O2 activation. Quenching experiments and various characterizations reveal that superoxo (≡Cu(II)/Ov-OO•) on the surface of catalyst, instead of •OH and O2•–, are the primary oxidizing species to abstract H from HMF to RCH2-O•, accompanied by the formation of ≡Cu(II)/Ov-OOH peroxo. Meanwhile, the doped Mo(V/VI) further activates ≡Cu(II)/Ov-OOH peroxo to form ≡Mo-(η2-O2) peroxo, which significantly promotes the oxidation selectivity of RCH2-O• toward DFF via the H-abstraction pathway. This study provides new insight on selective thermal-oxidation of biomass-derived compounds to high-value-added chemicals via regulating reactive oxidizing species on the surface of catalysts.
{"title":"Highly Selective Oxidation of 5-Hydroxymethylfurfural to 2,5-Formylfuran Mediated by Surface Superoxo and Peroxo on Mo3Cu1/NH2-SBA-15","authors":"Qian-Wen Lu, Qing He, Qing-Shuai Zhang, Da Sheng, Song-Hai Wu, Yong Liu, Xu Han","doi":"10.1021/acs.iecr.5c00580","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00580","url":null,"abstract":"Although thermocatalytic oxidation of 5-hydroxymethylfurfural (HMF) to 2,5-formylfuran (DFF) by O<sub>2</sub> is an important reaction, achieving a high yield of DFF is still challenging. In this study, a series of Mo<sub><i>x</i></sub>Cu<sub><i>y</i></sub>/NH<sub>2</sub>-SBA-15 are prepared, and Mo<sub>3</sub>Cu<sub>1</sub>/NH<sub>2</sub>-SBA-15 exhibits the desirable catalytic reactivity with a complete conversion of HMF and high selectivity of 94.4% toward DFF. XPS and EPR analyses indicate that the abundant oxygen vacancies (O<sub>v</sub>) and Cu(I) are the reactive sites for O<sub>2</sub> activation. Quenching experiments and various characterizations reveal that superoxo (≡Cu(II)/O<sub>v</sub>-OO<sup>•</sup>) on the surface of catalyst, instead of <sup>•</sup>OH and O<sub>2</sub><sup>•–</sup>, are the primary oxidizing species to abstract H from HMF to RCH<sub>2</sub>-O<sup>•</sup>, accompanied by the formation of ≡Cu(II)/O<sub>v</sub>-OOH peroxo. Meanwhile, the doped Mo(V/VI) further activates ≡Cu(II)/O<sub>v</sub>-OOH peroxo to form ≡Mo-(η<sup>2</sup>-O<sub>2</sub>) peroxo, which significantly promotes the oxidation selectivity of RCH<sub>2</sub>-O<sup>•</sup> toward DFF via the H-abstraction pathway. This study provides new insight on selective thermal-oxidation of biomass-derived compounds to high-value-added chemicals via regulating reactive oxidizing species on the surface of catalysts.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"206 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144083154","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}
Pub Date : 2025-05-17DOI: 10.1021/acs.iecr.5c00325
Liangsa You, Hui Xu, Hang Gong, Fanggong Cai, Gang Chen, Yuhui Xie, Delong Xie, Yi Mei, Jiupeng Song, Dong Feng
LiFePO4 (LFP) is a widely studied cathode material known for its elevated safety, cost-effectiveness, and stable long-cycle performance. Whereas, its practical application is hindered by challenges such as low electronic conductivity and insufficient capacity and rate performance. Herein, we propose a supercritical CO2 (scCO2)-assisted method to apply a low-cost, conductive polyacrylonitrile (PAN)-induced carbon coating on the LFP surface to resolve these issues. In this way, a 2 wt % PAN solution, calcined at 600 °C, forms a uniform N–C layer on the LFP particles. This modification leads to considerable improvements in both the electronic conductivity and the specific capacity of the materials. Electrochemical testing reveals that LFP/sc-PAN composite demonstrates an initial discharge capacity of 155.7 mAh g–1 when tested at a rate of 1 C, retaining 83.13% of its capacity after 500 cycles, which outperforms both LFP/PAN and LFP. Additionally, LFP/sc-PAN shows stable rate performance across various discharge rates (0.2–10 C), with capacities of 165.1, 157.6, 155.7, 133.3, 110.1, 95.9, 85.1, and 75.8 mAh g–1, all superior to LFP/PAN and LFP. These differences become more pronounced at greater rates, demonstrating the superior electrochemical performance of LFP/sc-PAN. These results indicate that the strategy of applying a uniform surface coating provides a scalable method for improving the performance of LFP and other cathode materials.
LiFePO4 （LFP）是一种被广泛研究的正极材料，以其高安全性、高成本效益和稳定的长周期性能而闻名。然而，它的实际应用受到电子导电性低、容量和速率性能不足等挑战的阻碍。在此，我们提出了一种超临界CO2 （scCO2）辅助方法，在LFP表面应用低成本、导电的聚丙烯腈（PAN）诱导碳涂层来解决这些问题。这样，在600℃下煅烧的2 wt % PAN溶液在LFP颗粒上形成均匀的N-C层。这种改性导致材料的电子导电性和比容量都有相当大的改善。电化学测试表明，LFP/sc-PAN复合材料在1℃条件下的初始放电容量为155.7 mAh g-1，循环500次后仍能保持83.13%的容量，优于LFP/PAN和LFP。此外，LFP/sc-PAN在0.2-10 C的不同放电速率下均表现出稳定的倍率性能，其容量分别为165.1、157.6、155.7、133.3、110.1、95.9、85.1和75.8 mAh g-1，均优于LFP/PAN和LFP。这些差异在更高的速率下变得更加明显，证明了LFP/sc-PAN优越的电化学性能。这些结果表明，使用均匀表面涂层的策略为提高LFP和其他阴极材料的性能提供了一种可扩展的方法。
{"title":"Ex-Situ Carbon Coating of LFP via Supercritical CO2-Assisted Surface Modification for Enhanced LIB Performance","authors":"Liangsa You, Hui Xu, Hang Gong, Fanggong Cai, Gang Chen, Yuhui Xie, Delong Xie, Yi Mei, Jiupeng Song, Dong Feng","doi":"10.1021/acs.iecr.5c00325","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00325","url":null,"abstract":"LiFePO<sub>4</sub> (LFP) is a widely studied cathode material known for its elevated safety, cost-effectiveness, and stable long-cycle performance. Whereas, its practical application is hindered by challenges such as low electronic conductivity and insufficient capacity and rate performance. Herein, we propose a supercritical CO<sub>2</sub> (scCO<sub>2</sub>)-assisted method to apply a low-cost, conductive polyacrylonitrile (PAN)-induced carbon coating on the LFP surface to resolve these issues. In this way, a 2 wt % PAN solution, calcined at 600 °C, forms a uniform N–C layer on the LFP particles. This modification leads to considerable improvements in both the electronic conductivity and the specific capacity of the materials. Electrochemical testing reveals that LFP/sc-PAN composite demonstrates an initial discharge capacity of 155.7 mAh g<sup>–1</sup> when tested at a rate of 1 C, retaining 83.13% of its capacity after 500 cycles, which outperforms both LFP/PAN and LFP. Additionally, LFP/sc-PAN shows stable rate performance across various discharge rates (0.2–10 C), with capacities of 165.1, 157.6, 155.7, 133.3, 110.1, 95.9, 85.1, and 75.8 mAh g<sup>–1</sup>, all superior to LFP/PAN and LFP. These differences become more pronounced at greater rates, demonstrating the superior electrochemical performance of LFP/sc-PAN. These results indicate that the strategy of applying a uniform surface coating provides a scalable method for improving the performance of LFP and other cathode materials.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"18 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144067429","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}
Glycolic acid (GA), a versatile compound widely used in pharmaceuticals, cosmetics, and biodegradable polymers, requires efficient and sustainable synthesis methods to meet industrial demands. This study investigates the selective oxidation of glycolaldehyde (GD) and ethylene glycol (EG) to GA over a carbon-supported platinum (Pt/C) catalyst under alkali-free conditions. Complete GD conversion with exceptional GA selectivity (99.8%) was achieved under mild conditions (30 °C, 2.5 MPa air), while EG oxidation exhibited moderate conversion (∼60%) with >90% GA selectivity. Kinetic analysis revealed distinct oxygen pressure dependencies: GD oxidation exhibited strong oxygen sensitivity, as oxygen adsorption and activation were rate-determining, whereas EG oxidation was predominantly governed by substrate concentration due to the oxygen saturation on the Pt/C surface. Mechanistic studies identified GD as a key intermediate in EG oxidation, with overoxidation pathways limiting GA selectivity at higher temperatures and concentrations. Catalyst characterization demonstrated high Pt dispersion, stable surface chemistry, and structural durability, contributing to its superior performance. This work provides a green, efficient pathway for GA production, offering valuable insights into catalyst design and process optimization for sustainable chemical manufacturing.
{"title":"Alkali-Free Oxidation of Glycolaldehyde and Ethylene Glycol Toward Glycolic Acid Over a Pt/C Catalyst","authors":"Xuying Liu, Min Zou, Yehao Yu, Yuanrui Hai, Jinyan Huang, Yunchang Fan, Yulong Zhang, Yujing Weng, Yuhe Liao","doi":"10.1021/acs.iecr.5c00829","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00829","url":null,"abstract":"Glycolic acid (GA), a versatile compound widely used in pharmaceuticals, cosmetics, and biodegradable polymers, requires efficient and sustainable synthesis methods to meet industrial demands. This study investigates the selective oxidation of glycolaldehyde (GD) and ethylene glycol (EG) to GA over a carbon-supported platinum (Pt/C) catalyst under alkali-free conditions. Complete GD conversion with exceptional GA selectivity (99.8%) was achieved under mild conditions (30 °C, 2.5 MPa air), while EG oxidation exhibited moderate conversion (∼60%) with >90% GA selectivity. Kinetic analysis revealed distinct oxygen pressure dependencies: GD oxidation exhibited strong oxygen sensitivity, as oxygen adsorption and activation were rate-determining, whereas EG oxidation was predominantly governed by substrate concentration due to the oxygen saturation on the Pt/C surface. Mechanistic studies identified GD as a key intermediate in EG oxidation, with overoxidation pathways limiting GA selectivity at higher temperatures and concentrations. Catalyst characterization demonstrated high Pt dispersion, stable surface chemistry, and structural durability, contributing to its superior performance. This work provides a green, efficient pathway for GA production, offering valuable insights into catalyst design and process optimization for sustainable chemical manufacturing.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"83 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144066714","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}
Pub Date : 2025-05-16DOI: 10.1021/acs.iecr.5c00306
Aisha Noor, Kamal Kishore Pant, Anushree Malik, Peter M. Moyle, Zyta M. Ziora
The increasing demand for multifunctional nanomaterials has highlighted the significance of environmentally sustainable synthesis methods. This study presents an innovative green and efficient approach to the encapsulation of green silver (Ag) nanoparticles with metal oxide of zinc (Zn) to produce ZnO@Ag nanocomposite (NC), employing aqueous neem extract as both a stabilizer and reducing agent. NCs are materials synthesized with two or more components, with at least one component falling in then nanometer scale. Such combined materials bring the properties of both components together, resulting in unique properties distinct from those of individual materials. Thus, this study provides a strong mechanistic approach to the biosynthesis process of nanocomposites and their antibacterial and catalytic activities. The one-pot biosynthesis, performed in an ultrasonicated bath, produced uniformly dispersed nanoparticles in 1 h, representing a quick and efficient way to synthesize nanocomposites. UV–vis spectra revealed a broad absorption peak (320–500 nm), confirming ZnO@Ag integration, while FTIR unveiled neem-derived polyphenolic groups as stabilizers; TEM and HRTEM highlighted spherical nanostructures (25 ± 3 nm) with crystalline SAED patterns and a bioprotective phytochemical coating. The chemical states and surface composition of the ZnO@Ag nanocomposites were analyzed through XPS. The produced ZnO@Ag NC exhibited remarkable antibacterial effectiveness, producing inhibition zones of 30 and 29 mm against Staphylococcus aureus and Pseudomonas aeruginosa, respectively. Furthermore, the nanocomposite exhibited exceptional catalytic activity, effectively decomposing methylene blue (MB) and methyl orange (MO) dyes by 96 and 93%, respectively. Overall, this study demonstrates an ultrasonic-assisted approach of combining the properties of Ag and Zn metal oxides that integrates exceptional antibacterial and catalytic efficacy while adhering to green chemistry principles. This research identifies ZnO@Ag nanocomposite as a transformative innovation for health and environmental applications, offering a sustainable solution to worldwide issues of antibiotic resistance and pollutant cleanup.
{"title":"Green Encapsulation of Metal Oxide and Noble Metal ZnO@Ag for Efficient Antibacterial and Catalytic Performance","authors":"Aisha Noor, Kamal Kishore Pant, Anushree Malik, Peter M. Moyle, Zyta M. Ziora","doi":"10.1021/acs.iecr.5c00306","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00306","url":null,"abstract":"The increasing demand for multifunctional nanomaterials has highlighted the significance of environmentally sustainable synthesis methods. This study presents an innovative green and efficient approach to the encapsulation of green silver (Ag) nanoparticles with metal oxide of zinc (Zn) to produce ZnO@Ag nanocomposite (NC), employing aqueous neem extract as both a stabilizer and reducing agent. NCs are materials synthesized with two or more components, with at least one component falling in then nanometer scale. Such combined materials bring the properties of both components together, resulting in unique properties distinct from those of individual materials. Thus, this study provides a strong mechanistic approach to the biosynthesis process of nanocomposites and their antibacterial and catalytic activities. The one-pot biosynthesis, performed in an ultrasonicated bath, produced uniformly dispersed nanoparticles in 1 h, representing a quick and efficient way to synthesize nanocomposites. UV–vis spectra revealed a broad absorption peak (320–500 nm), confirming ZnO@Ag integration, while FTIR unveiled neem-derived polyphenolic groups as stabilizers; TEM and HRTEM highlighted spherical nanostructures (25 ± 3 nm) with crystalline SAED patterns and a bioprotective phytochemical coating. The chemical states and surface composition of the ZnO@Ag nanocomposites were analyzed through XPS. The produced ZnO@Ag NC exhibited remarkable antibacterial effectiveness, producing inhibition zones of 30 and 29 mm against <i>Staphylococcus aureus</i> and <i>Pseudomonas aeruginosa</i>, respectively. Furthermore, the nanocomposite exhibited exceptional catalytic activity, effectively decomposing methylene blue (MB) and methyl orange (MO) dyes by 96 and 93%, respectively. Overall, this study demonstrates an ultrasonic-assisted approach of combining the properties of Ag and Zn metal oxides that integrates exceptional antibacterial and catalytic efficacy while adhering to green chemistry principles. This research identifies ZnO@Ag nanocomposite as a transformative innovation for health and environmental applications, offering a sustainable solution to worldwide issues of antibiotic resistance and pollutant cleanup.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"37 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144066712","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}
Pub Date : 2025-05-16DOI: 10.1021/acs.iecr.5c00225
Ruka Ando, Hiromasa Kaneko
Climate change is currently one of the most serious environmental problems. The main cause of climate change is carbon dioxide, which accounts for approximately 80% of all anthropogenic greenhouse gases. The development of technology to separate, recover, store, and reuse carbon dioxide is required. In this study, we focused on carbon dioxide separation technology for flue gas through the physical adsorption method using zeolites. The amount of carbon dioxide adsorbed by zeolites varies depending on the structural parameters, such as the Si/Al ratio and the loaded cations. We used two adsorption isotherms, Langmuir and Freundlich, and set two adsorption parameters for each, and used machine learning to predict the logarithm of the adsorption parameters, qmax and K for the Langmuir equation and n and a for the Freundlich equation, from structural information on zeolite obtained from the literature. Then, using this model, we searched for the characteristics of zeolites with higher carbon dioxide adsorption capacity than zeolites obtained from the literature based on the structural information on zeolites not used in the model construction and were able to find zeolites with higher carbon dioxide adsorption capacity than existing zeolites.
{"title":"Development of a Model for Predicting the Adsorption Performance of Zeolites and Designing New Zeolites","authors":"Ruka Ando, Hiromasa Kaneko","doi":"10.1021/acs.iecr.5c00225","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00225","url":null,"abstract":"Climate change is currently one of the most serious environmental problems. The main cause of climate change is carbon dioxide, which accounts for approximately 80% of all anthropogenic greenhouse gases. The development of technology to separate, recover, store, and reuse carbon dioxide is required. In this study, we focused on carbon dioxide separation technology for flue gas through the physical adsorption method using zeolites. The amount of carbon dioxide adsorbed by zeolites varies depending on the structural parameters, such as the Si/Al ratio and the loaded cations. We used two adsorption isotherms, Langmuir and Freundlich, and set two adsorption parameters for each, and used machine learning to predict the logarithm of the adsorption parameters, <i>q</i><sub>max</sub> and <i>K</i> for the Langmuir equation and <i>n</i> and <i>a</i> for the Freundlich equation, from structural information on zeolite obtained from the literature. Then, using this model, we searched for the characteristics of zeolites with higher carbon dioxide adsorption capacity than zeolites obtained from the literature based on the structural information on zeolites not used in the model construction and were able to find zeolites with higher carbon dioxide adsorption capacity than existing zeolites.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"44 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144066711","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}
Pub Date : 2025-05-16DOI: 10.1021/acs.iecr.5c01013
Ke Wang, Ming Lei, Xing-Gui Zhou, De Chen, Yi-An Zhu
Perovskite oxides have been recognized as promising electrode materials for solid oxide electrolysis cells. In this work, the phonon dispersion and thermal expansion coefficients (TECs) of LaBO3 (B = Sc–Cu), LaFe0.5B0.5O3 (B = Cr, Mn, Co, Ni), and LaCrO3−δ and LaFeO3−δ (δ = 0, 0.25, 0.5) have been studied by performing density functional perturbation theory calculations under the quasi-harmonic approximation. The calculated TECs agree well with experimental data, and LaFe0.5Co0.5O3 and LaFe0.5Ni0.5O3 have TECs close to those of the electrolyte yttria-stabilized zirconia (YSZ). A machine learning model is then developed to enable high-throughput screening of potential perovskite anode materials, where the data set is established based on our calculated TECs and experimentally reported values. The SHAP analysis indicates dominant factors governing the TEC include the cation radius and Mulliken electronegativity of the B-site element and the crystal gamma angle. Finally, 507 candidates compatible with YSZ are identified from 13,095 perovskite oxides.
{"title":"Rational Design of Perovskite Anode Materials in Solid Oxide Electrolysis Cells: Machine Learning-Assisted Prediction of Thermal Expansion Coefficients","authors":"Ke Wang, Ming Lei, Xing-Gui Zhou, De Chen, Yi-An Zhu","doi":"10.1021/acs.iecr.5c01013","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c01013","url":null,"abstract":"Perovskite oxides have been recognized as promising electrode materials for solid oxide electrolysis cells. In this work, the phonon dispersion and thermal expansion coefficients (TECs) of LaBO<sub>3</sub> (B = Sc–Cu), LaFe<sub>0.5</sub>B<sub>0.5</sub>O<sub>3</sub> (B = Cr, Mn, Co, Ni), and LaCrO<sub>3−δ</sub> and LaFeO<sub>3−δ</sub> (δ = 0, 0.25, 0.5) have been studied by performing density functional perturbation theory calculations under the quasi-harmonic approximation. The calculated TECs agree well with experimental data, and LaFe<sub>0.5</sub>Co<sub>0.5</sub>O<sub>3</sub> and LaFe<sub>0.5</sub>Ni<sub>0.5</sub>O<sub>3</sub> have TECs close to those of the electrolyte yttria-stabilized zirconia (YSZ). A machine learning model is then developed to enable high-throughput screening of potential perovskite anode materials, where the data set is established based on our calculated TECs and experimentally reported values. The SHAP analysis indicates dominant factors governing the TEC include the cation radius and Mulliken electronegativity of the B-site element and the crystal gamma angle. Finally, 507 candidates compatible with YSZ are identified from 13,095 perovskite oxides.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"4 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144066713","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}
Pub Date : 2025-05-16DOI: 10.1021/acs.iecr.5c01133
Yuyun Bao, Xinyu Li, Jiawei Su, Ziqi Cai, Zhengming Gao
Due to the diverse hydraulic phenomena arising from rectangular cavity geometry, the complexity of flow behavior within cavities remains not fully understood in terms of flow residence time. In the present work, the fluid flow field and residence time distribution in cavities of different sizes are experimentally investigated. The effects of the height of the cavity and the liquid flow rate on the mean residence time and the residence time distribution were quantitatively evaluated. Through dimensionless analysis, an empirical relationship equation is derived that successfully relates mean residence time with dimensionless parameters such as the Reynolds number and the cavity’s height-to-length ratio. Finally, based on the flow behavior in the cavity and the liquid flow field obtained by particle image velocimetry, a model of cavity flow is proposed. The model’s F curve equation is derived using material balance, and the model results agree well with the experimental results. This study sheds light on the role of flow residence time in cavity flow, deepening our understanding of fluid mechanics in the cavity and laying a good foundation for the design of pipelines or reactors with such cavity structures.
{"title":"Liquid Residence Time Distribution in a Cavity Driven by Turbulent Channel Flow","authors":"Yuyun Bao, Xinyu Li, Jiawei Su, Ziqi Cai, Zhengming Gao","doi":"10.1021/acs.iecr.5c01133","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c01133","url":null,"abstract":"Due to the diverse hydraulic phenomena arising from rectangular cavity geometry, the complexity of flow behavior within cavities remains not fully understood in terms of flow residence time. In the present work, the fluid flow field and residence time distribution in cavities of different sizes are experimentally investigated. The effects of the height of the cavity and the liquid flow rate on the mean residence time and the residence time distribution were quantitatively evaluated. Through dimensionless analysis, an empirical relationship equation is derived that successfully relates mean residence time with dimensionless parameters such as the Reynolds number and the cavity’s height-to-length ratio. Finally, based on the flow behavior in the cavity and the liquid flow field obtained by particle image velocimetry, a model of cavity flow is proposed. The model’s <i>F</i> curve equation is derived using material balance, and the model results agree well with the experimental results. This study sheds light on the role of flow residence time in cavity flow, deepening our understanding of fluid mechanics in the cavity and laying a good foundation for the design of pipelines or reactors with such cavity structures.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"130 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144066715","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}
Pub Date : 2025-05-16DOI: 10.1021/acs.iecr.5c01036
Weihua Qiu, Liang Jiang, Kai Li, Xiaowei Fu, Bo Wu, Jingxin Lei, Yao Xiao, Yuan Lei
Polyurethanes (PUs) are promising materials for enhancing the mechanical strength and stretchability of asphalt under both high- and low-temperature conditions. However, the poor compatibility with asphalt and high viscous flow temperatures (Tfs) of conventional PUs impede their application in asphalt. Herein, disulfide is used as the chain extender to design a dynamic PU, achieving a PU-asphalt with ultrahigh performance. The flexibility of the disulfide bond improves the compatibility of PU with asphalt, and the tensile strength and elongation at the break of this PU-asphalt are 8.3 MPa and 948.6%, respectively, surpassing most reported PU-modified asphalts. Meanwhile, this PU-asphalt has a moderate Tf of 128.8 °C due to the dynamicity of the disulfide bond. This not only provides remarkable high-temperature performance but also enables processing at moderate temperatures. Additionally, this PU-asphalt exhibits outstanding low-temperature performance, owing to the flexibility of the PU molecules.
{"title":"Design of Dynamic Polyurethanes toward Ultrahigh-Performance Asphalt","authors":"Weihua Qiu, Liang Jiang, Kai Li, Xiaowei Fu, Bo Wu, Jingxin Lei, Yao Xiao, Yuan Lei","doi":"10.1021/acs.iecr.5c01036","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c01036","url":null,"abstract":"Polyurethanes (PUs) are promising materials for enhancing the mechanical strength and stretchability of asphalt under both high- and low-temperature conditions. However, the poor compatibility with asphalt and high viscous flow temperatures (<i>T</i><sub>f</sub>s) of conventional PUs impede their application in asphalt. Herein, disulfide is used as the chain extender to design a dynamic PU, achieving a PU-asphalt with ultrahigh performance. The flexibility of the disulfide bond improves the compatibility of PU with asphalt, and the tensile strength and elongation at the break of this PU-asphalt are 8.3 MPa and 948.6%, respectively, surpassing most reported PU-modified asphalts. Meanwhile, this PU-asphalt has a moderate <i>T</i><sub>f</sub> of 128.8 °C due to the dynamicity of the disulfide bond. This not only provides remarkable high-temperature performance but also enables processing at moderate temperatures. Additionally, this PU-asphalt exhibits outstanding low-temperature performance, owing to the flexibility of the PU molecules.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"37 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144067422","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}
Pub Date : 2025-05-15DOI: 10.1021/acs.iecr.4c03930
Han Feng, Jun Qian, Yuefeng Wu, Xin Xu, Yufeng Feng, Jingyu Li, Na Wang, Xin Huang, Ting Wang, Chuang Xie, Hongxun Hao
As one kind of important lithium-ion battery electrolyte, fluoroethylene carbonate (FEC) holds significant importance in improving battery performance. In response to the lack of research on the melt crystallization purification of FEC, thermogravimetric analysis (TG) and differential scanning calorimetry (DSC) were used to determine the thermodynamics and the nonisothermal crystallization kinetics of FEC. The binary solid–liquid phase equilibrium data for FEC-ethylene carbonate (EC) and FEC-vinylene carbonate (VC) systems were measured, calculated, and fitted by ideal solution, Van’t Hoff, Apelblat, λh models, non-random two-liquid (NRTL) model, and Wilson models. The results indicate that both FEC-EC and FEC-VC systems are eutectic mixtures, and the Apelblat model can give the best fitting results for the phase diagram data of both systems. The kinetics of the FEC melt crystallization process were also investigated. It was found that a faster cooling rate could result in higher supercooling.
{"title":"Thermodynamics and Kinetics of the Melt Crystallization of Fluoroethylene Carbonate","authors":"Han Feng, Jun Qian, Yuefeng Wu, Xin Xu, Yufeng Feng, Jingyu Li, Na Wang, Xin Huang, Ting Wang, Chuang Xie, Hongxun Hao","doi":"10.1021/acs.iecr.4c03930","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03930","url":null,"abstract":"As one kind of important lithium-ion battery electrolyte, fluoroethylene carbonate (FEC) holds significant importance in improving battery performance. In response to the lack of research on the melt crystallization purification of FEC, thermogravimetric analysis (TG) and differential scanning calorimetry (DSC) were used to determine the thermodynamics and the nonisothermal crystallization kinetics of FEC. The binary solid–liquid phase equilibrium data for FEC-ethylene carbonate (EC) and FEC-vinylene carbonate (VC) systems were measured, calculated, and fitted by ideal solution, Van’t Hoff, Apelblat, λ<i>h</i> models, non-random two-liquid (NRTL) model, and Wilson models. The results indicate that both FEC-EC and FEC-VC systems are eutectic mixtures, and the Apelblat model can give the best fitting results for the phase diagram data of both systems. The kinetics of the FEC melt crystallization process were also investigated. It was found that a faster cooling rate could result in higher supercooling.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"125 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143979564","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}
Pub Date : 2025-05-15DOI: 10.1021/acs.iecr.4c04633
Paul Gruhle, Pu Li
A constant treatment rate is expected in a water treatment plant for a cost-effective water supply. But this is not always possible due to demand variations. Therefore, the operator decides the treatment stages based on the plant capacity and switches from one stage to another when demand changes. This study proposes a mixed-integer programming approach to minimize such switches while ensuring water quality and satisfying drinking water tank capacity constraints. Considering daily operations, time-dependent binary variables are used to describe the hourly treatment quantity, resulting in a mixed-integer linear programming (MILP) problem. The proposed approach is verified in an industrial treatment plant. Compared with conventional operations, the number of switches can be reduced by about 30% through the optimization.
{"title":"A Mixed-Integer Programming Approach to Optimal Operations of Drinking Water Treatment Plant with Verification on an Industrial Site","authors":"Paul Gruhle, Pu Li","doi":"10.1021/acs.iecr.4c04633","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04633","url":null,"abstract":"A constant treatment rate is expected in a water treatment plant for a cost-effective water supply. But this is not always possible due to demand variations. Therefore, the operator decides the treatment stages based on the plant capacity and switches from one stage to another when demand changes. This study proposes a mixed-integer programming approach to minimize such switches while ensuring water quality and satisfying drinking water tank capacity constraints. Considering daily operations, time-dependent binary variables are used to describe the hourly treatment quantity, resulting in a mixed-integer linear programming (MILP) problem. The proposed approach is verified in an industrial treatment plant. Compared with conventional operations, the number of switches can be reduced by about 30% through the optimization.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"125 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143979704","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}
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