To address the challenge of efficiently removing uranium from strongly acidic nuclear waste liquids, this study developed a solvothermal in situ polymerization method to graft phosphonic acid groups onto the surface of ordered mesoporous carbon CMK-3, yielding the novel adsorbent CMK-3/P(DMVP) (dimethyl vinyl phosphonate, DMVP). This material exhibits superior uranium adsorption performance, achieving a maximum adsorption capacity of 117.2 mg·g–1 in 4 mol·L–1 nitric acid solution, with exceptional selectivity against various coexisting ions. Notably, the adsorption performance is governed by a trade-off between phosphonic acid group density and mesoporous structure integrity, with CMK-3/P(DMVP)-3 striking the optimal balance. The adsorption process follows pseudo-second-order kinetics and the Langmuir isotherm model, maintaining stable adsorption capacity after 5 cycles. SEM-EDS and XPS analyses indicate that uranium adsorption primarily occurs through coordination between U(VI) and the P═O group in the phosphonic acid moiety. Combining high capacity, robust acid stability, and excellent reusability, this adsorbent provides an efficient solution for uranium separation and recovery from strongly acidic nuclear waste streams.
{"title":"Phosphonic Acid-Functionalized Mesoporous Carbon for Efficient Removal of Uranium from Highly Acidic Waste Streams","authors":"Zhineng Wu, Xiajie Liu, Yingzhe Du, Peng Lin, Yalou Sun, Duoqiang Pan, Wangsuo Wu","doi":"10.1021/acs.iecr.5c05258","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c05258","url":null,"abstract":"To address the challenge of efficiently removing uranium from strongly acidic nuclear waste liquids, this study developed a solvothermal in situ polymerization method to graft phosphonic acid groups onto the surface of ordered mesoporous carbon CMK-3, yielding the novel adsorbent CMK-3/P(DMVP) (dimethyl vinyl phosphonate, DMVP). This material exhibits superior uranium adsorption performance, achieving a maximum adsorption capacity of 117.2 mg·g<sup>–1</sup> in 4 mol·L<sup>–1</sup> nitric acid solution, with exceptional selectivity against various coexisting ions. Notably, the adsorption performance is governed by a trade-off between phosphonic acid group density and mesoporous structure integrity, with CMK-3/P(DMVP)-3 striking the optimal balance. The adsorption process follows pseudo-second-order kinetics and the Langmuir isotherm model, maintaining stable adsorption capacity after 5 cycles. SEM-EDS and XPS analyses indicate that uranium adsorption primarily occurs through coordination between U(VI) and the P═O group in the phosphonic acid moiety. Combining high capacity, robust acid stability, and excellent reusability, this adsorbent provides an efficient solution for uranium separation and recovery from strongly acidic nuclear waste streams.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"7 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147393555","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 : 2026-03-11DOI: 10.1021/acs.iecr.5c05230
Sofia L. Kouvalakidou, Athanasia K. Tolkou, Despina A. Gkika, Stefanos Marlagkoutsos, Ioannis A. Katsoyiannis, Margaritis Kostoglou, George Z. Kyzas
Activated carbons (ACs) derived from pine cones and pine needles feedstock were tested as cost-effective and high-efficiency solutions for the removal of diclofenac (DCL), atenolol (ATE), and ketoprofen (KETO) from wastewater. Characterization techniques were used to investigate the surface characteristics and morphology of the activated carbons: nitrogen porosimetry, SEM (Scanning Electron Microscopy), and EDS (Energy Dispersive Spectroscopy). The adsorption mechanism was further investigated using FTIR (Fourier Transform Infrared Spectroscopy). Activity-Based Costing (ABC) method was utilized for adsorbent’s cost analysis. Adsorption batch experiments were conducted to study the effect of pH, contact time, initial concentration, temperature, and adsorbent dosage), and the optimum adsorbent was used as packing material for a lab-scale adsorption column. According to the results, the optimum removal was achieved by pine cone AC calcined at 500 °C (AC@PC500) at pH 5 for DCL (99.8%) and pH 3 for KETO (99.2%) adsorption. For ATE, the highest removal (97.1%) was achieved at pH 7. Pseudo-second-order and Langmuir models fitted better with the experimental results, providing an outstanding maximum adsorption capacity of 344, 371, and 130 mg g–1 for DCL, KETO, and ATE adsorption, respectively. Column experiments provided a notably high adsorption capacity for continuous flow operations: 18.8 and 67.84 mg g–1 for DCL and KETO removal. The findings revealed that this streamlined approach costs 0.71 €/g. Overall, activated carbons from pine cones and pine needles can serve as a highly effective, affordable, and sustainable approach for the removal of pharmaceuticals from wastewater.
{"title":"Mechanistic Adsorption Modeling and Cost Analysis for Integrated Batch and Continuous-Flow Performance of Sustainable Forestry Waste-Derived Activated Carbons for Pharmaceutical Removal","authors":"Sofia L. Kouvalakidou, Athanasia K. Tolkou, Despina A. Gkika, Stefanos Marlagkoutsos, Ioannis A. Katsoyiannis, Margaritis Kostoglou, George Z. Kyzas","doi":"10.1021/acs.iecr.5c05230","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c05230","url":null,"abstract":"Activated carbons (ACs) derived from pine cones and pine needles feedstock were tested as cost-effective and high-efficiency solutions for the removal of diclofenac (DCL), atenolol (ATE), and ketoprofen (KETO) from wastewater. Characterization techniques were used to investigate the surface characteristics and morphology of the activated carbons: nitrogen porosimetry, SEM (Scanning Electron Microscopy), and EDS (Energy Dispersive Spectroscopy). The adsorption mechanism was further investigated using FTIR (Fourier Transform Infrared Spectroscopy). Activity-Based Costing (ABC) method was utilized for adsorbent’s cost analysis. Adsorption batch experiments were conducted to study the effect of pH, contact time, initial concentration, temperature, and adsorbent dosage), and the optimum adsorbent was used as packing material for a lab-scale adsorption column. According to the results, the optimum removal was achieved by pine cone AC calcined at 500 °C (AC@PC<sub>500</sub>) at pH 5 for DCL (99.8%) and pH 3 for KETO (99.2%) adsorption. For ATE, the highest removal (97.1%) was achieved at pH 7. Pseudo-second-order and Langmuir models fitted better with the experimental results, providing an outstanding maximum adsorption capacity of 344, 371, and 130 mg g<sup>–1</sup> for DCL, KETO, and ATE adsorption, respectively. Column experiments provided a notably high adsorption capacity for continuous flow operations: 18.8 and 67.84 mg g<sup>–1</sup> for DCL and KETO removal. The findings revealed that this streamlined approach costs 0.71 €/g. Overall, activated carbons from pine cones and pine needles can serve as a highly effective, affordable, and sustainable approach for the removal of pharmaceuticals from wastewater.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"8 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147393557","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 : 2026-03-11DOI: 10.1021/acs.iecr.6c00173
Zhen Wen,Ju Huang,Chao Li,Tie Geng,Xinliang Li,Shenwen Fang,Yufeng Luo,Shuai Liu
Barite is a critical weighting agent in oil-based drilling fluids (OBDFs), yet the mechanism by which its physicochemical properties influence fluid performance remains insufficiently understood. Unlike previous studies that often treat Barite as a uniform material, this work highlights the significant heterogeneity among commercial Barites and its impact on OBDFs. Four types of Barite were applied as weighting agents to compare their performance, with No. 4 Barite yielding the best comprehensive results─characterized by moderate viscosity and superior sedimentation stability. To reveal the underlying mechanism, this study correlates the interfacial properties, particle size, morphology, and elemental composition of the Barites with their fluid performance. The findings indicate that high amphiphilicity, surface roughness, crystallinity, and oxygen content are key factors enhancing sedimentation stability. Mechanistically, hydroxyl groups on the Barite surface were found to establish a three-dimensional network structure through hydrogen bonding, thereby increasing viscosity. Furthermore, a moderate particle size and distribution were identified as critical for balancing sedimentation stability and rheological properties.
{"title":"Effect of Barite on the Performance of Oil-Based Drilling Fluids and Its Mechanism","authors":"Zhen Wen,Ju Huang,Chao Li,Tie Geng,Xinliang Li,Shenwen Fang,Yufeng Luo,Shuai Liu","doi":"10.1021/acs.iecr.6c00173","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c00173","url":null,"abstract":"Barite is a critical weighting agent in oil-based drilling fluids (OBDFs), yet the mechanism by which its physicochemical properties influence fluid performance remains insufficiently understood. Unlike previous studies that often treat Barite as a uniform material, this work highlights the significant heterogeneity among commercial Barites and its impact on OBDFs. Four types of Barite were applied as weighting agents to compare their performance, with No. 4 Barite yielding the best comprehensive results─characterized by moderate viscosity and superior sedimentation stability. To reveal the underlying mechanism, this study correlates the interfacial properties, particle size, morphology, and elemental composition of the Barites with their fluid performance. The findings indicate that high amphiphilicity, surface roughness, crystallinity, and oxygen content are key factors enhancing sedimentation stability. Mechanistically, hydroxyl groups on the Barite surface were found to establish a three-dimensional network structure through hydrogen bonding, thereby increasing viscosity. Furthermore, a moderate particle size and distribution were identified as critical for balancing sedimentation stability and rheological properties.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"54 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147383777","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}
The disintegration and evolution of liquid–liquid compound jets significantly impact the mixing and mass transfer of two-phase fluids, yet the underlying mechanisms remain unclear. In this study, the flow characteristics and evolution mechanisms of a compound jet were investigated by using high-speed imaging. Three types of inner fluid structures were identified: liquid droplets, liquid dumbbells, and liquid ligaments, among which liquid dumbbells and ligaments were transitional inner fluid structures. Liquid dumbbells evolve into droplets through pinch-off or recoil, whereas liquid ligaments first contract into liquid dumbbells and then undergo a similar evolution to form droplets. A model was developed to investigate the competing mechanisms between pinch-off and recoil in the evolution of liquid dumbbells. The effects of flow rate ratio, flow velocity, interfacial tension, and liquid viscosity on the mean droplet diameter (d32) and jet breakup length (L) were systematically examined. Based on the experimental results, correlations for predicting d32 and L were proposed, with deviations within ± 10% and ± 20%, respectively.
{"title":"Flow Characteristics and Evolution Mechanisms of a Liquid–Liquid Compound Jet","authors":"Ze-Xin Wang,Zi-Tong Hou,Rui-Qi Jia,Guang-Wen Chu,Liang-Liang Zhang,Jian-Feng Chen","doi":"10.1021/acs.iecr.5c04752","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c04752","url":null,"abstract":"The disintegration and evolution of liquid–liquid compound jets significantly impact the mixing and mass transfer of two-phase fluids, yet the underlying mechanisms remain unclear. In this study, the flow characteristics and evolution mechanisms of a compound jet were investigated by using high-speed imaging. Three types of inner fluid structures were identified: liquid droplets, liquid dumbbells, and liquid ligaments, among which liquid dumbbells and ligaments were transitional inner fluid structures. Liquid dumbbells evolve into droplets through pinch-off or recoil, whereas liquid ligaments first contract into liquid dumbbells and then undergo a similar evolution to form droplets. A model was developed to investigate the competing mechanisms between pinch-off and recoil in the evolution of liquid dumbbells. The effects of flow rate ratio, flow velocity, interfacial tension, and liquid viscosity on the mean droplet diameter (d32) and jet breakup length (L) were systematically examined. Based on the experimental results, correlations for predicting d32 and L were proposed, with deviations within ± 10% and ± 20%, respectively.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"29 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147383784","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 : 2026-03-11DOI: 10.1021/acs.iecr.5c05269
Lichao Zhang,Yuhong Tian,Xinping He,Jiarui Wang,Xiaochen Lu,Jiaxin Guo,Chunhai Yi
Traditional mixed matrix membranes (MMMs) face a mismatch between random filler dispersion and molecular concentration gradient during pervaporation for bioethanol recovery. To address this problem, we fabricated MAF-6/PDMS (polydimethylsiloxane) MMMs with hierarchical and asymmetric filler distribution (surface-enriched and bottom-enriched) via electrospraying and solution casting. By aligning filler enrichment with the ethanol gradient, both bioethanol recovery and filler utilization efficiency were enhanced. Effects of the asymmetric distribution of MAF-6, electrospraying voltage, MAF-6 content, and membrane morphology on the pervaporation recovery of ethanol were investigated. Results revealed that surface-electrosprayed MAF-6/PDMS MMMs possessed both the highest permeation flux and selectivity due to the alignment between the permeability profile and the ethanol concentration gradient. At 50 °C and 6 wt % ethanol, the membrane achieved a flux of 1317.45 g·m–2·h–1 and a selectivity of 9.75. This approach offers a flexible method to create asymmetric filler distribution in pervaporation membranes for efficient bioethanol separation.
{"title":"Preparation of MAF-6/Polydimethylsiloxane Mixed Matrix Membranes with Tunable Hierarchical Structure and Their Pervaporation Performance","authors":"Lichao Zhang,Yuhong Tian,Xinping He,Jiarui Wang,Xiaochen Lu,Jiaxin Guo,Chunhai Yi","doi":"10.1021/acs.iecr.5c05269","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c05269","url":null,"abstract":"Traditional mixed matrix membranes (MMMs) face a mismatch between random filler dispersion and molecular concentration gradient during pervaporation for bioethanol recovery. To address this problem, we fabricated MAF-6/PDMS (polydimethylsiloxane) MMMs with hierarchical and asymmetric filler distribution (surface-enriched and bottom-enriched) via electrospraying and solution casting. By aligning filler enrichment with the ethanol gradient, both bioethanol recovery and filler utilization efficiency were enhanced. Effects of the asymmetric distribution of MAF-6, electrospraying voltage, MAF-6 content, and membrane morphology on the pervaporation recovery of ethanol were investigated. Results revealed that surface-electrosprayed MAF-6/PDMS MMMs possessed both the highest permeation flux and selectivity due to the alignment between the permeability profile and the ethanol concentration gradient. At 50 °C and 6 wt % ethanol, the membrane achieved a flux of 1317.45 g·m–2·h–1 and a selectivity of 9.75. This approach offers a flexible method to create asymmetric filler distribution in pervaporation membranes for efficient bioethanol separation.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"127 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147383780","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 : 2026-03-11DOI: 10.1021/acs.iecr.5c01963
Amit R. Birje,Tushar R. Yadav,Sachin U. Nandanwar
In this study, Al-substituted ETAS-10 was synthesized via a seed-assisted hydrothermal method by varying the Al:Ti molar ratio. The material was modified via ion exchange with Li+, Ca2+, K+, and Sr2+ cations to tailor its adsorption behavior. The structural, morphological, and textural properties of the synthesized adsorbents were characterized by using XRD, FE-SEM, HR-TEM, EDS, Raman spectroscopy, CO2-TPD, and N2 physisorption. Li+-ETAS-10 exhibited a higher surface area and stronger basic sites available for the CO2 adsorption compared to the studied samples. The equilibrium adsorption isotherms of CO2 and N2 were measured at 25 °C and pressures up to 20 bar. Among the studied samples, ETAS-10 with an Al/Ti ratio of 0.2 showed the highest CO2 uptake of 3.19 mmol/g at 20 bar. This performance was enhanced by Li+ cation exchange, which increased the CO2 capacity to 3.52 mmol/g due to improved microporosity and stronger electrostatic interactions between CO2 molecules and the small radii of the Li+ cation. The adsorption isotherms follow the Langmuir model, indicating that adsorption behavior aligns with Langmuir assumptions across the investigated pressure range. Overall, the results highlight the synergistic role of framework Al incorporation and targeted cation exchange in enhancing the CO2 adsorption performance of ETAS-10. These materials exhibit potential as adsorbents for capture/adsorption of CO2.
{"title":"Cation-Exchanged Al-Substituted ETAS-10 for Adsorption of CO2 and N2","authors":"Amit R. Birje,Tushar R. Yadav,Sachin U. Nandanwar","doi":"10.1021/acs.iecr.5c01963","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c01963","url":null,"abstract":"In this study, Al-substituted ETAS-10 was synthesized via a seed-assisted hydrothermal method by varying the Al:Ti molar ratio. The material was modified via ion exchange with Li+, Ca2+, K+, and Sr2+ cations to tailor its adsorption behavior. The structural, morphological, and textural properties of the synthesized adsorbents were characterized by using XRD, FE-SEM, HR-TEM, EDS, Raman spectroscopy, CO2-TPD, and N2 physisorption. Li+-ETAS-10 exhibited a higher surface area and stronger basic sites available for the CO2 adsorption compared to the studied samples. The equilibrium adsorption isotherms of CO2 and N2 were measured at 25 °C and pressures up to 20 bar. Among the studied samples, ETAS-10 with an Al/Ti ratio of 0.2 showed the highest CO2 uptake of 3.19 mmol/g at 20 bar. This performance was enhanced by Li+ cation exchange, which increased the CO2 capacity to 3.52 mmol/g due to improved microporosity and stronger electrostatic interactions between CO2 molecules and the small radii of the Li+ cation. The adsorption isotherms follow the Langmuir model, indicating that adsorption behavior aligns with Langmuir assumptions across the investigated pressure range. Overall, the results highlight the synergistic role of framework Al incorporation and targeted cation exchange in enhancing the CO2 adsorption performance of ETAS-10. These materials exhibit potential as adsorbents for capture/adsorption of CO2.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"6 10 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147383786","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}
MXene/GO composite membranes are promising materials for membrane separation. In this work, molecular simulations are employed to explore the organic solvent nanofiltration (OSN) mechanism through the MXene/GO composite membranes. The results show that incorporating MXene nanosheets significantly reduces solvent–membrane interactions, thereby improving the solvent permeability. Under narrow interlayer spacing (d ≤ 1.45 nm), polar solvents tend to form more ordered structures in the membrane, with the MXene nanosheet aiding in this ordering, while GO nanosheet hinders it. This competition increases the resistance to solvent transport for more polar solvents. For d ≥ 2.00 nm, solvent viscosity becomes the dominant factor influencing permeability. When the solute molecule exhibits a poorer dispersion in the solvent, its rejection rate increases. This work highlights the potential of MXene/GO composite membranes in the field of OSN applications and provides theoretical insights for the design of new 2D membranes.
{"title":"Molecular Dynamics Insights into Organic Solvent Nanofiltration Mechanisms through MXene/GO Composite Membranes","authors":"Xing Zhang,Chenyi Yang,Xiaoyan Tan,Zijuan Li,Xin Yang,Yangjie Li,Jianzhi Wang,Jie Liu,Faquan Yu","doi":"10.1021/acs.iecr.5c05277","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c05277","url":null,"abstract":"MXene/GO composite membranes are promising materials for membrane separation. In this work, molecular simulations are employed to explore the organic solvent nanofiltration (OSN) mechanism through the MXene/GO composite membranes. The results show that incorporating MXene nanosheets significantly reduces solvent–membrane interactions, thereby improving the solvent permeability. Under narrow interlayer spacing (d ≤ 1.45 nm), polar solvents tend to form more ordered structures in the membrane, with the MXene nanosheet aiding in this ordering, while GO nanosheet hinders it. This competition increases the resistance to solvent transport for more polar solvents. For d ≥ 2.00 nm, solvent viscosity becomes the dominant factor influencing permeability. When the solute molecule exhibits a poorer dispersion in the solvent, its rejection rate increases. This work highlights the potential of MXene/GO composite membranes in the field of OSN applications and provides theoretical insights for the design of new 2D membranes.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"231 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147383782","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}
3-Methylbenzoic acid (m-TA) serves as an excellent material additive and finds extensive application in the field of plastics. Limited in-depth research has been performed to establish a kinetic model for the oxidation of m-xylene (MX) to m-TA under solvent-free conditions. In this work, a novel MX oxidation process without acetic acid as solvent was developed, which occurs at mild conditions (403 K; 0.3 MPa) and achieves a high selectivity of m-TA (83.63 mol %). A kinetic model incorporating the catalyst and oxygen concentration was established to describe the MX oxidation behaviors under various catalyst concentrations and mass transfer conditions accurately. The parameters of the kinetic model are statistically meaningful (R2 being 0.998, F-value is 1.47 × 107). Moreover, the model exhibits strong predictive performance even under continuous industrial operation conditions (pilot-scale testing, ARD < 10%). This work provides valuable insights into the kinetic modeling of aromatic bulk oxidation processes and their industrial-scale upscaling.
{"title":"Modeling of m-Xylene Oxidation to m-Toluic Acid without Solvent: Catalyst Concentration and Mass Transfer Effect Quantification","authors":"Yudong Li,Zhihong Ma,Shuangfu Wang,Weizhen Sun,Weizhong Zheng,Ling Zhao","doi":"10.1021/acs.iecr.6c00294","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c00294","url":null,"abstract":"3-Methylbenzoic acid (m-TA) serves as an excellent material additive and finds extensive application in the field of plastics. Limited in-depth research has been performed to establish a kinetic model for the oxidation of m-xylene (MX) to m-TA under solvent-free conditions. In this work, a novel MX oxidation process without acetic acid as solvent was developed, which occurs at mild conditions (403 K; 0.3 MPa) and achieves a high selectivity of m-TA (83.63 mol %). A kinetic model incorporating the catalyst and oxygen concentration was established to describe the MX oxidation behaviors under various catalyst concentrations and mass transfer conditions accurately. The parameters of the kinetic model are statistically meaningful (R2 being 0.998, F-value is 1.47 × 107). Moreover, the model exhibits strong predictive performance even under continuous industrial operation conditions (pilot-scale testing, ARD < 10%). This work provides valuable insights into the kinetic modeling of aromatic bulk oxidation processes and their industrial-scale upscaling.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"25 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147383775","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}
This study developed a novel Bis(1,6-hexamethylenetriamine penta(methylenephosphonic acid)) (BHMTP)-modified hydroxyapatite (30BH-HAP) composite for efficient removal of heavy metal ions. The material was synthesized via coprecipitation and characterized by BET, FTIR, XRD, and SEM. BHMTP incorporation increased the specific surface area from 88.38 to 140.3 m2/g (a 58.7% enhancement) and total pore volume from 0.27 to 0.35 cm3/g. In separate batch adsorption experiments, the optimized 30BH-HAP exhibited exceptional adsorption capacities of 239.5 mg/g for Cu2+ and 268.3 mg/g for Zn2+ at pH 6.0, which are 6.12 and 5.38 times higher than commercial HAP, respectively, and surpass most previously reported adsorbents. Mechanistic studies combining Density Functional Theory (DFT) calculations, Independent Gradient Model (IGM), and Hirshfeld surface analysis revealed that BHMTP’s phosphonic acid groups form stable coordination complexes (P═O···M2+) with metal ions. The material maintained >80% regeneration efficiency after 5 cycles and demonstrated strong interference resistance (>84% capacity retention in the presence of 10 mM Ca2+). This work provides a sustainable strategy for heavy metal ion remediation through the functional reuse of industrial phosphonates, offering novelty in material design and application.
本研究开发了一种新型的双（1,6-六亚甲基三胺五（亚甲基膦酸））（BHMTP）改性羟基磷灰石（30BH-HAP）复合材料，用于高效去除重金属离子。采用共沉淀法合成了该材料，并用BET、FTIR、XRD和SEM对其进行了表征。BHMTP的掺入使比表面积从88.38增加到140.3 m2/g（增加58.7%），总孔隙体积从0.27增加到0.35 cm3/g。在单独的批量吸附实验中，优化后的30BH-HAP在pH 6.0时对Cu2+的吸附量为239.5 mg/g，对Zn2+的吸附量为268.3 mg/g，分别是商用HAP的6.12倍和5.38倍，超过了之前报道的大多数吸附剂。结合密度泛函理论（DFT）计算、独立梯度模型（IGM）和Hirshfeld表面分析的机理研究表明，BHMTP的膦酸基团与金属离子形成稳定的配位配合物（P = O··M2+）。经过5次循环后，该材料保持>80%的再生效率，并表现出较强的抗干扰能力（在10 mM Ca2+存在下>84%的容量保持）。本研究为工业膦酸盐的功能再利用提供了一种可持续的重金属离子修复策略，为材料设计和应用提供了新思路。
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Pub Date : 2026-03-11DOI: 10.1021/acs.iecr.6c00060
Zongku Liu,Qiang Sun,Guohong Wu,Hao Wang,Jiaxiang Zhang,Xuelin Tang,Xiaoqin Li
A visualized undulating pipe experimental rig is designed and used to investigate the effect of water temperature variation on multipoint transient cavitation flow induced by valve rapid closure. The specific effects of temperature on the lasting duration, transient pressure, and cavitation evolution at initial flow velocities of 0.75 m/s (Reynolds numbers (Re) = 37373, 46833, 57006, and 67795), 1.135 m/s (Re = 56558, 70874, 86269, and 102596), and 1.71 m/s (Re = 85176, 106749, 129913, and 154447) are studied, respectively. The experimental results show that as the water temperature increases, the vapor pressure gradually increases, which is easier to cause cavitation. Meanwhile, the cavitation lasting duration becomes longer, and the cavitation region extends further. For an initial flow velocity of 0.75 m/s, an increase in the water temperature enlarges the cavitation regions, with a particularly obvious increase in the bend pipe. Compared with the length of the cavitation region of 17.5 cm at 20 °C, the cavitation region length increased by an additional 10.2, 18.2, and 12.3 cm at 30, 40, and 50 °C. For an initial flow velocity of 1.135 m/s, intensive cavitation cavities are formed, and water temperature significantly affects the cavity shape. Specifically, at 20, 30, 40, and 50 °C, the downstream valve cavities successively evolve into two small cavities, a large-volume cavity and a small-volume cavity, an irregular stripe-shaped cavity, and a regular stripe-shaped cavity. For an initial flow velocity of 1.71 m/s, more intensive cavitation leads to a near flow cutoff cavity, and higher water temperature has a more significant effect on the expansion of the cavity, especially the cavity length of an additional 12.3 cm at 50 °C compared with that at 40 °C.
设计了可视化波动管实验装置，研究了水温变化对阀门快速关闭引起多点瞬态空化流的影响。研究了初始流速为0.75 m/s（雷诺数(Re) = 37373、46833、57006和67795）、1.135 m/s （Re = 56558、70874、86269和102596）和1.71 m/s （Re = 85176、106749、129913和154447）时温度对持续时间、瞬态压力和空化演化的具体影响。实验结果表明，随着水温的升高，蒸汽压逐渐增大，更容易引起空化。同时，空化持续时间变长，空化区域进一步扩大。当初始流速为0.75 m/s时，水温的升高使空化区域增大，其中弯管的空化区域增大尤为明显。与20℃时17.5 cm的空化区长度相比，30、40和50℃时空化区长度分别增加了10.2、18.2和12.3 cm。初始流速为1.135 m/s时，形成了密集的空化空腔，水温对空腔形状影响显著。具体来说，在20、30、40、50℃时，下游阀腔依次演化为两个小腔体、大容积腔体和小容积腔体、不规则条形腔体和规则条形腔体。初始流速为1.71 m/s时，空化程度越强，形成近断流空腔，水温越高对空腔扩展的影响越显著，特别是50℃时空腔长度较40℃时增加了12.3 cm。
{"title":"Transient Cavitation Behavior in an Undulating Pipe under Different Water Temperatures","authors":"Zongku Liu,Qiang Sun,Guohong Wu,Hao Wang,Jiaxiang Zhang,Xuelin Tang,Xiaoqin Li","doi":"10.1021/acs.iecr.6c00060","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c00060","url":null,"abstract":"A visualized undulating pipe experimental rig is designed and used to investigate the effect of water temperature variation on multipoint transient cavitation flow induced by valve rapid closure. The specific effects of temperature on the lasting duration, transient pressure, and cavitation evolution at initial flow velocities of 0.75 m/s (Reynolds numbers (Re) = 37373, 46833, 57006, and 67795), 1.135 m/s (Re = 56558, 70874, 86269, and 102596), and 1.71 m/s (Re = 85176, 106749, 129913, and 154447) are studied, respectively. The experimental results show that as the water temperature increases, the vapor pressure gradually increases, which is easier to cause cavitation. Meanwhile, the cavitation lasting duration becomes longer, and the cavitation region extends further. For an initial flow velocity of 0.75 m/s, an increase in the water temperature enlarges the cavitation regions, with a particularly obvious increase in the bend pipe. Compared with the length of the cavitation region of 17.5 cm at 20 °C, the cavitation region length increased by an additional 10.2, 18.2, and 12.3 cm at 30, 40, and 50 °C. For an initial flow velocity of 1.135 m/s, intensive cavitation cavities are formed, and water temperature significantly affects the cavity shape. Specifically, at 20, 30, 40, and 50 °C, the downstream valve cavities successively evolve into two small cavities, a large-volume cavity and a small-volume cavity, an irregular stripe-shaped cavity, and a regular stripe-shaped cavity. For an initial flow velocity of 1.71 m/s, more intensive cavitation leads to a near flow cutoff cavity, and higher water temperature has a more significant effect on the expansion of the cavity, especially the cavity length of an additional 12.3 cm at 50 °C compared with that at 40 °C.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"195 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147383779","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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