Journal of water process engineering最新文献

{"title":"Improving long-term water quality forecasting with limited data using hidden pattern extraction and explainable ensemble learning","authors":"Mehdi Mohammadi Ghaleni ,&nbsp;Mansour Moradi ,&nbsp;Mahnoosh Moghaddasi ,&nbsp;Mojtaba Poursaeid ,&nbsp;Mahmood Sadat-Noori","doi":"10.1016/j.jwpe.2025.107946","DOIUrl":"10.1016/j.jwpe.2025.107946","url":null,"abstract":"<div><div>This study focuses on enhancing long-term, multi-step forecasting of dissolved oxygen (DO), a key indicator of river water quality. We introduce a novel hybrid method, Hidden Pattern Feature Extraction–Statistical Mode Decomposition (HPFE–SMD), integrated with explainable ensemble learning models, namely Random Forest (RF) and Extra Trees Regressor (ETR), both in standalone and hybrid configurations (HPFE-RF and HPFE-ETR). The models were trained and evaluated using monthly DO data spanning 1974–2023 from two sites within the Mississippi River Basin, across forecasting horizons of 1, 3, 9, and 15 months. The hybrid models consistently outperformed their standalone counterparts. For instance, at a 15-month horizon for Site 1, the HPFE-ETR model reduced the Mean Absolute Error (MAE) by 98.1 % compared to standalone ETR. In comparison with TVF-EMD-based models, HPFE-SMD achieved a 10.8 % and 4.3 % reduction in Mean Absolute Percentage Error (MAPE) for RF and ETR, respectively, at the 9-month horizon. Overall, HPFE-RF and HPFE-ETR achieved high predictive performance with RMSE values below 0.25 mg/L and R² values exceeding 0.99, even for long-term forecasts. SHAP (SHapley Additive exPlanations) analysis revealed that key statistical features, such as vibration amplitude (RMS), energy, skewness, kurtosis, and crest factor, played a dominant role in model predictions. Additionally, the proposed method demonstrated strong generalizability by accurately forecasting other water quality parameters, including total nitrogen, pH, total dissolved solids, and sodium adsorption ratio. These results highlight the added value of the HPFE-SMD approach over traditional decomposition or standalone ML models, showcasing its potential for integration into advanced water quality monitoring and management systems.</div></div>","PeriodicalId":17528,"journal":{"name":"Journal of water process engineering","volume":"75 ","pages":"Article 107946"},"PeriodicalIF":6.3,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144084392","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"ZIF-based hybrid magnetic nanocomposites for the removal of organic pollutants","authors":"Gaurav Sharma ,&nbsp;Akshay Verma ,&nbsp;Tongtong Wang ,&nbsp;Amit Kumar ,&nbsp;Pooja Dhiman ,&nbsp;Genene Tessema Mola ,&nbsp;Jinhu Zhi","doi":"10.1016/j.jwpe.2025.107898","DOIUrl":"10.1016/j.jwpe.2025.107898","url":null,"abstract":"<div><div>The increasing presence of organic pollutants such as dyes, antibiotics, phenols, and pesticides in wastewater poses significant environmental and health challenges. Zeolitic Imidazolate Frameworks (ZIFs), known for their exceptional porosity, thermal stability, and tunable properties, have emerged as promising materials for water treatment. This review explores ZIF-based hybrid magnetic nanocomposites, focusing on their synthesis strategies, structural properties, and applications in wastewater treatment. Magnetic materials such as Fe₃O₄, Fe₂O₃, ZnFe₂O₄, CoFe₂O₄, and MnFe₂O₄ are highlighted for their ability to improve adsorption and photocatalytic performance. This review explores the synthesis strategies for ZIF-based magnetic nanocomposites, including hydrothermal, solvothermal, in-situ, and self-assembly methods, emphasizing their tailored properties for wastewater treatment applications. The applications of ZIF-based magnetic nanocomposites are thoroughly reviewed, with a particular focus on adsorption and photocatalysis techniques employed for the effective elimination of organic pollutants from wastewater. The adsorption mechanism, parameter effects, and regeneration efficiency are discussed, alongside photocatalytic principles, degradation mechanisms, and factors influencing performance. A comparative analysis positions ZIF-based nanocomposites against conventional adsorbents such as activated carbon, MOFs, and biochar, showcasing their advantages and limitations in real-world scenarios. The review identifies challenges such as scalability, cost-effectiveness, and performance optimization, proposing future research areas to enhance the applicability of ZIF-based hybrid magnetic materials. This review provides a comprehensive understanding of ZIF-based magnetic nanocomposites for wastewater treatment, offering insights into their potential for sustainable environmental remediation through the adsorptive and photocatalytic removal of organic pollutants.</div></div>","PeriodicalId":17528,"journal":{"name":"Journal of water process engineering","volume":"75 ","pages":"Article 107898"},"PeriodicalIF":6.3,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144083699","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Dual purpose of Shapley Additive Explanation (SHAP) in model explanation and feature selection for artificial intelligence-based digital twin of wastewater treatment plant","authors":"Vahid Nourani ,&nbsp;Mahsa Dehghan ,&nbsp;Aida H. Baghanam ,&nbsp;Sameh A. Kantoush","doi":"10.1016/j.jwpe.2025.107947","DOIUrl":"10.1016/j.jwpe.2025.107947","url":null,"abstract":"<div><div>In this study, artificial intelligence (AI) black-box models called feedforward neural network (FFNN) as shallow learning and long short-term memory (LSTM) as deep learning were used to evaluate the biological oxygen demand of effluent (BOD_eff) and chemical oxygen demand (COD_eff) of the Tabriz wastewater treatment plant (WWTP). Daily data of the treatment plant from 2015 to 2021 were utilized for this modeling. Given the importance of selecting effective input parameters for modeling, four scenarios were employed for optimal input selection. The first scenario was based on the correlation coefficient (CC) method, the second on the mutual information (MI) method, the third utilized the Shapley additive explanation (SHAP) method for ranking the parameters, and the fourth scenario applied newly proposed hybrid MI-SHAP method for a two-step selection of input parameters. In MI-SHAP method, the number of inputs was first reduced using the MI method, and then the remaining parameters were ranked by the SHAP algorithm and used in the modeling process. This procedure significantly reduced the SHAP runtime. The explainable artificial intelligence (XAI) algorithm named SHAP was also used to visualize and illustrate how parameters influence the modeling results. To evaluate the results provided by the SHAP, another algorithm of the XAI, called accumulated local effects (ALE), was used. Through the use of XAI to illustrate the contribution of each input to the results, it was determined that BOD_eff and COD_eff with a one-day lag (BOD_eff(t-1) and COD_eff(t-1)) were the most influential features in the FFNN and LSTM. These parameters contribute approximately 54 % and 65 % of the total impact on the modeling outcomes in FFNN, and 56 % and 60 % in LSTM modeling, respectively.</div></div>","PeriodicalId":17528,"journal":{"name":"Journal of water process engineering","volume":"75 ","pages":"Article 107947"},"PeriodicalIF":6.3,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144083698","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Modulating energy band structure of CsPbBr3@TiO2 composites for enhanced photocatalytic and anti-superbacterial performance","authors":"Chang-Yeon Kim ,&nbsp;Min-Gi Jeon ,&nbsp;Artavazd Kirakosyan ,&nbsp;Da-Hye Kim ,&nbsp;Hea-Jong Chung ,&nbsp;Ji-Hyun Lee ,&nbsp;Ha-Rim An ,&nbsp;Byoungchul Son ,&nbsp;Seung Jo Yoo ,&nbsp;Sang-Gil Lee ,&nbsp;Ji-In Park ,&nbsp;Soo Hyeon Kim ,&nbsp;Hyeran Kim ,&nbsp;Sang Moon Lee ,&nbsp;Jihoon Choi ,&nbsp;Hyun Uk Lee","doi":"10.1016/j.jwpe.2025.107916","DOIUrl":"10.1016/j.jwpe.2025.107916","url":null,"abstract":"<div><div>Oxide-based photocatalysts are widely used for antibacterial and water treatment. However, they are limited by their wide bandgaps, which restrict the activation to specific wavelengths. Efforts are being done to enhance the reactivity, including doping with different elements, combining with other semiconductors, and creating heterogeneous structures. In this study, a composite photocatalyst was developed by forming CsPbBr₃@TiO₂, a heterostructure using CsPbBr₃ quantum dots and TiO₂, where the induced intermediate states narrow the bandgap, extending the light absorption range into the visible spectrum. Photocatalytic applications in dye degradation and removal of superbacteria utilize this property.</div><div>CsPbBr₃@TiO₂ composite showed significant degradation efficiency for rhodamine B and Reactive Black 5 under ultraviolet (UV) and visible-light irradiation. While anatase TiO₂ nanoparticles showed a degradation efficiency of up to 21.1 % after 1 h of light irradiation, the CsPbBr₃@TiO₂ composite showed a degradation efficiency of up to 95.3 %, indicating excellent water purification. Furthermore, in an optical density measurement to analyze the antibacterial activity against prominent superbacteria such as <em>Staphylococcus aureus</em>, <em>Enterococcus faecalis</em>, and <em>Enterococcus faecium</em>, recently been identified as resistant to almost all antibiotics due to drug abuse, the CsPbBr₃@TiO₂ composite showed a reduction of 84.9 %, while the anatase TiO₂ nanoparticles showed a 42.5 % reduction, indicating up to a 2-fold higher antimicrobial activity. These results indicate that the CsPbBr₃@TiO₂ composites possess outstanding photocatalytic efficiency for environmental applications and suggest an easy and rapid method for the extensive production of highly responsive visible-light photocatalysts for water purification and biomedical applications.</div></div>","PeriodicalId":17528,"journal":{"name":"Journal of water process engineering","volume":"75 ","pages":"Article 107916"},"PeriodicalIF":6.3,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144083701","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Insights into the degradation of oxytetracycline through ozone assisted with hydrodynamic cavitation","authors":"Xiaodian Huang ,&nbsp;Dong Yang ,&nbsp;Liang Song ,&nbsp;Yongcan Jiang","doi":"10.1016/j.jwpe.2025.107942","DOIUrl":"10.1016/j.jwpe.2025.107942","url":null,"abstract":"<div><div>Antibiotics such as oxytetracycline (OTC) have been widely detected in surface water and pose a significant threat to public health. To solve this hot issue, numerous technologies including O₃-AOPs have been developed. In this study, an ozone assisted with hydrodynamic cavitation (OAHC) system was developed for the degradation of OTC, which shows excellent efficiency within a reaction time of 3 s. With the results of Electron Spin-Resonance (ESR) analysis, the presence and predominant role of •OH were confirmed. To simulate the degradation kinetics of OTC in the OAHC system, a simplified model was developed in close agreement with the experimental data, indicating the degradation of OTC is associated with the concentration of oxygen activated species, the gas-liquid ratio and the reaction time. Based on the intermediates analyses, the pathway of OTC degradation primarily through the attack on the tricarbonyl group, phenolic diketone group and dimethylamino group by •OH, resulting in the conjugated structure inside the benzene ring would be destroyed.</div></div>","PeriodicalId":17528,"journal":{"name":"Journal of water process engineering","volume":"75 ","pages":"Article 107942"},"PeriodicalIF":6.3,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144083700","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Simultaneous removal of organic matter and nitrogen in a structured-bed hybrid baffled reactor (SBHBR) under low COD/TN ratio: Evaluation of operational strategies","authors":"D.S.G. Lúcio ,&nbsp;R. Ribeiro ,&nbsp;G. Tommaso","doi":"10.1016/j.jwpe.2025.107933","DOIUrl":"10.1016/j.jwpe.2025.107933","url":null,"abstract":"<div><div>This study investigated the potential of a laboratory-scale hybrid baffled reactor with anaerobic (ANE) and oxic/anoxic (O/A) chambers, operated with continuous feeding of dairy wastewater at different hydraulic retention times (HRT) and intermittent aeration. The reactor featured an O/A zone with a structured polyurethane foam bed. The aim was to evaluate the simultaneous removal of organic matter and nitrogen under a low C/N ratio in the O/A chambers. The SBHBR achieved COD removal above 92.3 % throughout the operation period. Condition IIIb yielded the highest carbon and nitrogen removal efficiencies, reaching 98.1 % ± 1.0 % and 78.4 % ± 4.6 %, respectively. In the O/A chambers, a C/N ratio of 0.2 ± 0.01 was observed, and nitrogen removal reached 80.9 % ± 1.7 % at steady-state conditions. Effective solids management was crucial for maintaining reactor performance. Biomass accumulation in Conditions IIIa clogged the aeration system, reducing nitrogen removal efficiency. Sludge disposal restored system stability in Condition IIIb, underscoring its role in sustaining nitrogen removal efficiency. These results demonstrate that intermittent aeration under a low COD/NT in the SBHBR enables efficient simultaneous removal of carbonaceous and nitrogenous compounds, reduces operational costs by optimizing aeration cycles, enhances biomass retention due to the structured polyurethane bed, and adapts to organic load fluctuations typical of dairy effluents. Moreover, it represents a promising alternative for cost-effective nitrogen removal from dairy wastewater, minimizing the need for external carbon addition and preventing alkalinization.</div></div>","PeriodicalId":17528,"journal":{"name":"Journal of water process engineering","volume":"75 ","pages":"Article 107933"},"PeriodicalIF":6.3,"publicationDate":"2025-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144072000","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Metagenomics deciphers the evolution of microbial metabolic mechanisms at low temperatures: Focusing on cellular metabolism","authors":"Yin Wang ,&nbsp;Taotao Tang ,&nbsp;Qiang He ,&nbsp;Xiaoliu Huangfu","doi":"10.1016/j.jwpe.2025.107945","DOIUrl":"10.1016/j.jwpe.2025.107945","url":null,"abstract":"<div><div>Prolonged operation times pose a major challenge for sewage treatment in alpine and high-altitude areas. This study investigates the impact of shortening the operating time at low temperature (4 °C) on nitrogen and phosphorus removal efficiency. Despite shortening the operating time from 10.5 h to 5 h, a removal efficiency of 98 % was achieved for chemical oxygen demand (COD), 99 % for NH₄⁺-N, 76 % for total nitrogen (TN), and 98 % for total phosphorus (TP). Shortening the operation time promoted microbial aggregation and activity by facilitating the secretion of proteins in extracellular polymer substances (EPS). The process of NO₂⁻-N reduction showed significant changes as the operation time was set to 8 h, which was attributed to the inhibition of electron transfer of complex III. Moreover, shortened operation times led to increased intracellular oxidative stress and cell membrane damage, thereby enhancing substance and electron transfer between microorganisms. Compared to direct contact, indirect contact between microorganisms was identified as a more stable pathway for electron transfer. This study provides a new perspective for optimizing the sewage treatment process in alpine and high-altitude areas.</div></div>","PeriodicalId":17528,"journal":{"name":"Journal of water process engineering","volume":"75 ","pages":"Article 107945"},"PeriodicalIF":6.3,"publicationDate":"2025-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144072394","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Amine-functionalized cellulose for the efficient removal of anionic micropollutants from aqueous environments: Development, characterization, and modeling","authors":"Se-Ra Jin ,&nbsp;Kwan-Yong Lee ,&nbsp;Si-Hyeon Park ,&nbsp;Jeong-Min Cheon ,&nbsp;Su Bin Kang ,&nbsp;Chul-Woong Cho","doi":"10.1016/j.jwpe.2025.107940","DOIUrl":"10.1016/j.jwpe.2025.107940","url":null,"abstract":"<div><div>Cellulose, the most abundant natural biomass, is combined with polyethylenimine (PEI) to develop an efficient adsorbent for the removal of anionic organic micropollutants. In general, cellulose is commonly used as a precursor for developing adsorbents aimed at removing micropollutants from aqueous environments. However, raw cellulose exhibits relatively low efficiency in adsorbing anionic micropollutants. To enhance its adsorptive capacity, the surface of cellulose was chemically modified through cross-linking with PEI, introducing several amine groups capable of attracting anionic species, using ethylene glycol diglycidyl ether (EGDE) as the cross-linker. After preparing the PEI-coated cellulose adsorbent, kinetic experiments were conducted at pH levels of 4.5 and 6.5, using ibuprofen—a common anionic pharmaceutical compound—as the model compound. The results demonstrated that, at pH 4.5, adsorption equilibrium was achieved within 30 min, while at pH 6.5, equilibrium was reached within 1 h. Additionally, isotherm experiments were conducted to evaluate the adsorption capacity of the PEI-cellulose for 29 anionic micropollutants. Furthermore, to extend the application of the experimental results, the adsorption of anionic micropollutants on PEI-cellulose was predicted using quantitative structure-activity relationship (QSAR) modeling, with molecular descriptors calculated using density functional theory and conductor-like screening model. The developed model exhibits reasonable predictive capacity, with an R² value of 0.841. In conclusion, PEI-cellulose significantly enhances its ability to remove anionic micropollutants, making it a promising adsorbent for water treatment applications.</div></div>","PeriodicalId":17528,"journal":{"name":"Journal of water process engineering","volume":"75 ","pages":"Article 107940"},"PeriodicalIF":6.3,"publicationDate":"2025-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144071998","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Evaluation of ultrafine sorbents fabricated via gas assisted melt electrospinning process for oil spill mitigation: Characterization, performance and reusability","authors":"Amir Tavakoli ,&nbsp;Saeed Bazgir ,&nbsp;Ramin khajavi ,&nbsp;Abo saied Rashidi ,&nbsp;Mohammad Esmail Yazdanshenas","doi":"10.1016/j.jwpe.2025.107930","DOIUrl":"10.1016/j.jwpe.2025.107930","url":null,"abstract":"<div><div>Mitigation of adverse effects of the oil spills on marine environment, nature, and society calls for introduction and development of various technologies and vast amount of resources. In this study, novel oil sorbents made of a mixture of high melt flow index (MFI) and low MFI polypropylene (PP) polymers filled with graphene nanoplatelets (GnPs) and without GnPs were fabricated via the gas assisted melt electrospinning process, characterized and their performance and characteristics were compared against each other in terms of oil sorption capacity for heavy and light crude oil. The performance tests included sorption performance in oil and oil: synthetic saline water systems and retention behavior for both types of crude oil. To assess reusability and prospects for oil recovery, a straightforward sorption-squeezing process was carried out. Both sorbents, possessed high porosities (for PP/GnPs and PP, 98.7 <span><math><mo>±</mo></math></span> 0.4 and 95.6<span><math><mo>±</mo></math></span> 1 %, respectively), fine fiber diameters (for PP/GnPs and PP, 769 ± 44 and 1246 ± 73 nm, respectively) and showed superior oil sorption (110.4 ± 2.5and 80 ± 1.2 g.g⁻¹ for heavy crude oil) and retention performance. Additionally, a noteworthy sorption capacity of 63.1 <span><math><mo>±</mo></math></span> 3.5and 40.1 <span><math><mo>±</mo></math></span> 2 g.g⁻¹ was maintained for PP/GnPs and PP after 20 cycles of reuse. This work assessed the effectiveness of gas assisted melt electrospinning (GAME) process and introducing GnPs into the polymer matrix to fabricate highly productive oil sorbents for oil spill mitigation applications as well as their reusability and potential for oil recovery.</div></div>","PeriodicalId":17528,"journal":{"name":"Journal of water process engineering","volume":"75 ","pages":"Article 107930"},"PeriodicalIF":6.3,"publicationDate":"2025-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144071995","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Kinetics and mechanism of 2,5-dichlorophenol removal by ferrate(VI): A combined experimental and computational investigation","authors":"Shuqing Xiang ,&nbsp;Zhiyong Luo ,&nbsp;Yiwen Luo","doi":"10.1016/j.jwpe.2025.107934","DOIUrl":"10.1016/j.jwpe.2025.107934","url":null,"abstract":"<div><div>The kinetics and mechanism of 2,5-dichlorophenol (2,5-DCP) removal using ferrate(VI) (Fe(VI)) were studied by a combined experimental and computational method. Reaction kinetics of Fe(VI) with 2,5-DCP was experimentally measured by the ABTS method. The reaction exhibited second-order kinetics, being first order in each reactant. The reaction rate constants decreased as the pH increased, i.e., 421.18 ± 16.89 M⁻¹ s⁻¹ at pH 7.0 to 5.91 ± 0.39 M⁻¹ s⁻¹ at pH 10.5. Based on the relationship between temperature and the measured rate constants, kinetic parameters such as the activation enthalpy, activation entropy, and activation energy were calculated as 34.51 ± 1.87 kJ·mol⁻¹, −99.87 ± 6.28 J·mol⁻¹·K⁻¹, and 36.99 ± 1.87 kJ·mol⁻¹, respectively. The species-specific second-order rate constants were determined by a least-squares calculation, and the reactivity of <span><math><msubsup><mtext>HFeO</mtext><mn>4</mn><mo>‐</mo></msubsup></math></span> with unprotonated 2,5-DCP was highest among parallel reactions between 2,5-DCP and Fe(VI) species. The presence of Cl⁻ and humic acid had adverse effects on 2,5-DCP removal kinetics and efficiency. Additionally, eight degradation intermediates of 2,5-DCP were identified by mass spectrometry, and reaction types and sites were determined based on DFT studies, then detailed degradation pathways involving substitution, dechlorination, and ring cleavage were proposed. The experimental results were further rationalized by the DFT-based theoretical calculation. Efficient removal of 2,5-DCP from real waters utilizing Fe(VI) technology provided valuable and insightful information for the environmental elimination of endocrine-disrupting compounds (EDCs).</div></div>","PeriodicalId":17528,"journal":{"name":"Journal of water process engineering","volume":"75 ","pages":"Article 107934"},"PeriodicalIF":6.3,"publicationDate":"2025-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144072172","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}