Environmental Technology最新文献_第7页

Study on the effect of volatile organic compounds on the treatment of high-salt wastewater by low-temperature evaporation. 挥发性有机化合物对低温蒸发法处理高盐废水的影响研究。

IF 2.2 4区环境科学与生态学

Environmental Technology Pub Date : 2025-04-01 Epub Date: 2024-08-11 DOI: 10.1080/09593330.2024.2388313

Yin Mengmeng, Shi Yongxing, Kong Linggang, Liu Jiachen

{"title":"Study on the effect of volatile organic compounds on the treatment of high-salt wastewater by low-temperature evaporation.","authors":"Yin Mengmeng, Shi Yongxing, Kong Linggang, Liu Jiachen","doi":"10.1080/09593330.2024.2388313","DOIUrl":"10.1080/09593330.2024.2388313","url":null,"abstract":"High-salinity wastewater, owing to its intricate composition and challenging treatment requirements, poses a significant hurdle in water environmental governance. In this study, low-temperature evaporation technology is used to tackle wastewater containing the volatile organic compound such as N,N-dimethylacetamide (DMAC). Utilisation of comprehensive approaches involving experimental testing, mathematical modelling, and Aspen Plus software simulations, The influence of DMAC on evaporation efficiency is researched through the following factors which encompassing its effects on boiling point elevation, partial molar activation energy, and the formation of by-products. Additionally, the comparation of the impact of temperature, ionic strength, intermolecular interactions on the evaporation rate and the concentration of the volatile component DMAC in the condensate is also conducted in this study. After conducting a multiple linear regression analysis of evaporation efficiency using the Statistical Product and Service Solutions (SPSS) tool, it was discovered that temperature serves as the primary determinant influencing the evaporation rate. Additionally, ionic strength impacts solution viscosity, intermolecular interactions, and saturated vapour pressure by altering the intermolecular forces, thereby indirectly influencing both the evaporation rate and the quality of condensate water. The comparative analysis of single-effect and double-effect evaporation indicates that the optimal operating condition for double-effect evaporation yields an evaporation rate of 70%, with a remarkable 88% reduction in steam consumption compared to single one. Based on heat and mass balance principles, the mathematical model for double-effect evaporation is established to offer crucial data support for practical industrial applications.","PeriodicalId":12009,"journal":{"name":"Environmental Technology","volume":" ","pages":"1384-1401"},"PeriodicalIF":2.2,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141916478","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

The effect of low-temperature plasma pretreatment on the biodegradability of polyethylene films. 低温等离子体预处理对聚乙烯薄膜生物降解性的影响。

IF 2.2 4区环境科学与生态学

Environmental Technology Pub Date : 2025-04-01 Epub Date: 2024-09-21 DOI: 10.1080/09593330.2024.2405662

Yue Yang, Xiaoli Zhou, Zixun Zhou, Xiujuan Qian, Jie Zhou, Minjiao Chen, Weiliang Dong, Min Jiang

{"title":"The effect of low-temperature plasma pretreatment on the biodegradability of polyethylene films.","authors":"Yue Yang, Xiaoli Zhou, Zixun Zhou, Xiujuan Qian, Jie Zhou, Minjiao Chen, Weiliang Dong, Min Jiang","doi":"10.1080/09593330.2024.2405662","DOIUrl":"10.1080/09593330.2024.2405662","url":null,"abstract":"With the increasing focus on environmental friendliness and sustainable development, extensive research has been conducted on the biodegradation of plastics. The non-hydrolyzable, highly hydrophobic, and high-molecular-weight properties of polyethylene (PE) pose challenges for cell interaction and biodegradation of PE substrates. To overcome these obstacles, PE films were treated with low-temperature plasma before biodegradation. The morphology, surface chemistry, molecular weight, and weight loss of PE films after plasma treatment and biodegradation were studied. The plasma treatment decreased the surface water contact angle, formed C-O and C = O groups, and decreased the molecular weight of PE films. With the increased pretreatment time, the biodegradation efficiency rose to 2.6% from 0.63% after 20 days of incubation. The mechanism was proposed that the surface oxygen-containing groups formed by plasma treatment can facilitate the bio-accessibility and be further decomposed and utilised by the microbes. This study provided an effective and rapid pretreatment strategy for improving biodegradation of PE.","PeriodicalId":12009,"journal":{"name":"Environmental Technology","volume":" ","pages":"1791-1803"},"PeriodicalIF":2.2,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142282403","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Comparative analysis and application of soft sensor models in domestic wastewater treatment for advancing sustainability. 比较分析软传感器模型在生活污水处理中的应用，促进可持续发展。

IF 2.2 4区环境科学与生态学

Environmental Technology Pub Date : 2025-04-01 Epub Date: 2024-10-22 DOI: 10.1080/09593330.2024.2415722

Cheng Qiu, Fang-Qian Huang, Yu-Jie Zhong, Ju-Zhen Wu, Qiang-Lin Li, Chun-Hong Zhan, Yu-Fan Zhang, Liting Wang

{"title":"Comparative analysis and application of soft sensor models in domestic wastewater treatment for advancing sustainability.","authors":"Cheng Qiu, Fang-Qian Huang, Yu-Jie Zhong, Ju-Zhen Wu, Qiang-Lin Li, Chun-Hong Zhan, Yu-Fan Zhang, Liting Wang","doi":"10.1080/09593330.2024.2415722","DOIUrl":"10.1080/09593330.2024.2415722","url":null,"abstract":"This study focuses on the development and evaluation of soft sensor models for predicting NH3-N values in a wastewater treatment process. The study compares the performance of linear regression (LR), neural networks (NN) and random forest regression (RFR) models. The proposed methodology involves optimizing the sequencing batch reactor process using artificial intelligence and an automatic control system. Real-time NH3-N values are obtained by inputting data from electronic conductivity and temperature sensors into the prediction models. Once the predicted NH3-N value falls below the effluent standard, the cycle ends, improving energy efficiency and sustainability by cutting down the agitator and aerator. The research results demonstrate that the RNN-based NH3-N soft sensor built in this study exhibits the best performance, which is promising for wastewater treatment process optimization and evaluation. The results show that sensor model NNR[0.5Y]H exhibits exceptional performance, utilizing recurrent neural network with 5-step input delays. Sensor NNR[0.5Y]H exhibits an R2 of 0.921, an RMSE of 6.110, and an MAE of 4.558. Based on the findings, recurrent neural network (RNN) variants emerge as the most effective modeling technique due to their ability to capture temporal dependencies and handle variable-length sequences. This study provides satisfied performance results for the NNR[0.5Y]H soft sensor model in NH3-N monitoring and process optimization in wastewater treatment, highlighting the effectiveness of recurrent neural networks and their contribution to improving interpretability, accuracy, and adaptability of soft sensor models.","PeriodicalId":12009,"journal":{"name":"Environmental Technology","volume":" ","pages":"1959-1980"},"PeriodicalIF":2.2,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142497502","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Numerical simulation of hydraulic characteristics and pollutant transport in the channels with different ice coverages. 对不同冰层覆盖情况下渠道的水力特性和污染物传输进行数值模拟。

IF 2.2 4区环境科学与生态学

Environmental Technology Pub Date : 2025-04-01 Epub Date: 2024-07-25 DOI: 10.1080/09593330.2024.2382939

Zhiwei Li, Cheng Liu, Bin Sun, Gang Chen, Feifei Wang, Junhua Li

{"title":"Numerical simulation of hydraulic characteristics and pollutant transport in the channels with different ice coverages.","authors":"Zhiwei Li, Cheng Liu, Bin Sun, Gang Chen, Feifei Wang, Junhua Li","doi":"10.1080/09593330.2024.2382939","DOIUrl":"10.1080/09593330.2024.2382939","url":null,"abstract":"In winter, rivers at high latitudes often freeze and an ice cover emerges at the free surface of the river. According to the coverage degree of the ice cover, rivers can be divided into free-flowing, partially frozen, and completely frozen. The presence of ice cover can greatly alter the hydraulic conditions of rivers, complicating the transport of pollutants in river channels. The distribution of pollutants in rivers with different ice coverages was simulated using the Detached Eddy Simulation (DES) model in this paper. The velocity distribution, the pollutant diffusion coefficient distribution, the turbulent kinetic energy distribution, and the vortex distribution with different ice coverages were analyzed. The velocity in the ice cover zone is at a lower rate than in the open flow zone. With the increase of the ice coverage, the turbulent kinetic energy of the ice cover area in partially frozen conditions gradually increases, which makes the water flow turbulence increase. The diffusion coefficient of pollutants in the ice cover area is greater than that in the open flow area, so pollutants disperse more quickly in the ice cover area. The turbulence energy and the diffusion coefficient have similar distribution characteristics beneath the ice cover. The presence of the ice cover promotes the movement of the vortex from the open flow area to the ice cover area, which may be the reason for the larger turbulence energy and the diffusion coefficient. The simulation results can provide a reference for ice disasters and water quality remediation.","PeriodicalId":12009,"journal":{"name":"Environmental Technology","volume":" ","pages":"1307-1320"},"PeriodicalIF":2.2,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141757936","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Mass balance and economic study of a treatment chain for nickel, cobalt and rare earth elements recovery from Ni-MH batteries. 从镍氢电池中回收镍、钴和稀土元素的处理链的质量平衡和经济研究。

IF 2.2 4区环境科学与生态学

Environmental Technology Pub Date : 2025-04-01 Epub Date: 2024-08-02 DOI: 10.1080/09593330.2024.2387374

Aba Marie Anne-Antoine Otron, Lan-Huong Tran, Jean-François Blais

{"title":"Mass balance and economic study of a treatment chain for nickel, cobalt and rare earth elements recovery from Ni-MH batteries.","authors":"Aba Marie Anne-Antoine Otron, Lan-Huong Tran, Jean-François Blais","doi":"10.1080/09593330.2024.2387374","DOIUrl":"10.1080/09593330.2024.2387374","url":null,"abstract":"The aim of this project is to develop and evaluate the economic performance of a complete process for recovering nickel, cobalt, and rare earths (REEs) from nickel metal hydride (Ni-MH) battery waste. The main elements contained in the battery powder are Ni (523 g/kg), La (58 g/kg), Co (39 g/kg), Zn (21 g/kg), Nd (19 g/kg), Sm (19 g/kg) and Ce (14 g/kg). Metal leaching was carried out with 2 M sulfuric acid, solubilising 100% of Ni, 93% of Co and 94% of REEs. Rare earths were precipitated with NaOH, then purified after resolubilization in nitric acid. Solvent extraction with bis(2-ethylhexyl) phosphoric acid (D2EHPA) followed by bis(2,4,4-trimethylpentyl) phosphinic acid (Cyanex 272) was used to separate Ni and Co. At the end of the process, REEs, nickel, and cobalt were recovered as oxides after precipitation as oxalates. The REE, nickel and cobalt oxides obtained have purities of 97.6%, 97.2% and 93.2% respectively. A techno-economic study was carried out using SuperPro Designer software. In this scenario, plant capacity was set at 1.0 t of used battery powder per hour for an operating period of 8 h/d and 250 days per year. The total investment was estimated at $26.9 million, with a payback period of 1.58 years. For a 15-year life, the net present value of this project is estimated at $95.9 million, with an interest rate of 7%. The internal rate of return is estimated at 46.1%, which is considered acceptable and economically viable.","PeriodicalId":12009,"journal":{"name":"Environmental Technology","volume":" ","pages":"1369-1383"},"PeriodicalIF":2.2,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141874527","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

H₂O₂ oxidation - CaO precipitation pretreatment combining forward osmosis for electroless nickel spent tank liquid (ENSTL) reduction. H2O2 氧化-CaO 沉淀预处理结合正向渗透法用于化学沉镍废槽液（ENSTL）还原。

IF 2.2 4区环境科学与生态学

Environmental Technology Pub Date : 2025-04-01 Epub Date: 2024-08-19 DOI: 10.1080/09593330.2024.2391072

Yong Tu, Si-Qi Liu, Yong-Wei Jiang, Ting Pan, Lei Cao, Xu-Song Feng, Yong Zhang

{"title":"H2O2 oxidation - CaO precipitation pretreatment combining forward osmosis for electroless nickel spent tank liquid (ENSTL) reduction.","authors":"Yong Tu, Si-Qi Liu, Yong-Wei Jiang, Ting Pan, Lei Cao, Xu-Song Feng, Yong Zhang","doi":"10.1080/09593330.2024.2391072","DOIUrl":"10.1080/09593330.2024.2391072","url":null,"abstract":"The electroless nickel spent tank liquid (ENSTL), as a typical hazardous waste, contains a variety of refractory organic substances as well as heavy metals and inorganic salts. Generally, ENSTL is delegated for disposing by qualified hazardous waste disposal departments in China. However, the temporary storage, transportation, and higher entrusted disposal expenses increase the burden on enterprises producing the hazardous ENSTL. This paper explored an oxidation/precipitation pretreatment and forward osmosis (FO) combined process for ENSTL reduction. 400 mmol/L Hydrogen peroxide and 5.0 wt% calcium oxide were selected as the optimal pretreatment in order to minimize the osmotic pressure of ENSTL, by which the conductivity was significantly reduced from 50.8 mS/cm to 26.8 mS/cm. As a result, the concentrating factor (N) could be dramatically increased from 2.45 by the direct FO to 8.71 by the combined system. Accordingly, the average water flux during the 24 h concentrating cycle increased from 2.47 L/(m2·h) to 4.56 L/(m2·h). TOC rejection rate decreased from 90.23% to 84.39% due to the transformation of organic matter forms by the chemical oxidation during the pretreatment. Meanwhile, TP, Ni and NH4+ rejection rates decreased to a certain extent, which may related to the mitigation of membrane fouling by the pretreatment.","PeriodicalId":12009,"journal":{"name":"Environmental Technology","volume":" ","pages":"1432-1442"},"PeriodicalIF":2.2,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141999700","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Sustainable route for silica preparation from silica fume. 利用硅灰制备二氧化硅的可持续途径。

IF 2.2 4区环境科学与生态学

Environmental Technology Pub Date : 2025-04-01 Epub Date: 2024-08-16 DOI: 10.1080/09593330.2024.2391073

Jiabao Deng, Dawei Luo, Ke Rong

{"title":"Sustainable route for silica preparation from silica fume.","authors":"Jiabao Deng, Dawei Luo, Ke Rong","doi":"10.1080/09593330.2024.2391073","DOIUrl":"10.1080/09593330.2024.2391073","url":null,"abstract":"Silica fume (SF) is a major voluminous and bulky by-product of the ferrosilicon industry, and its disposal poses a significant environmental concern. To address this issue, a sustainable approach was employed to transform SF into silica powder using a precipitation method. The process involved calcination, acid precipitation, aging, and drying, utilising industrial by-products such as silica fume and calcium oxide. Various parameters, including hydrochloric acid concentration, water bath temperature, aging pH, aging temperature, and aging time, were systematically investigated to optimise the properties of the resulting silica product. The physical and chemical attributes of the processed silica were thoroughly examined using techniques such as X-ray diffraction (XRD), X-ray fluorescence (XRF), scanning electron microscopy (SEM), Fourier-transform infrared spectroscopy (FTIR), laser particle size analysis, and dibutyl phthalate (DBP) absorption tests. Under optimal conditions (hydrochloric acid concentration of 20%, water bath temperature of 90℃, aging pH 3-4, aging temperature of 90℃, and aging time of 8 hours), the resulting silica product achieved a purity of 98.5866%, a DBP absorption value of 2.85 mL/g, and a particle size of 6.07 µm, meeting national industry standards. This environmentally benign and cost-efficient synthesis route offers a practical solution for large-scale production.","PeriodicalId":12009,"journal":{"name":"Environmental Technology","volume":" ","pages":"1443-1453"},"PeriodicalIF":2.2,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141992265","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Reducing the migration of cadmium, lead and nickel in soil using rice straw-based humic acid modified bentonite. 水稻秸秆腐植酸改性膨润土减少土壤中镉、铅和镍的迁移。

IF 2.2 4区环境科学与生态学

Environmental Technology Pub Date : 2025-03-31 DOI: 10.1080/09593330.2025.2483939

Yaqi Ni, Jiasheng Zhang, Yanli Ma, Shixue Ren

{"title":"Reducing the migration of cadmium, lead and nickel in soil using rice straw-based humic acid modified bentonite.","authors":"Yaqi Ni, Jiasheng Zhang, Yanli Ma, Shixue Ren","doi":"10.1080/09593330.2025.2483939","DOIUrl":"https://doi.org/10.1080/09593330.2025.2483939","url":null,"abstract":"With the continuous advancement of industrial development, the contamination of soil by potentially toxic element ions has emerged as an escalating issue, posing significant threats to both ecological systems and human health. Clay minerals have long been considered as green and economic remediation agents for polluted soil. However, their current application is hampered by low and inconsistent fixation efficiency. Here, a new clay composite BHA@B was prepared by modifying bentonite with biomass humic acid (BHA) prepared from rice straw. The BHA@B was characterized by FTIR, SEM and XRD and then tested as a remediation agent for potentially toxic element ion-contaminated soil. The effect of BHA@B on the prevalence of different fractions of Cd, Pb and Ni in soil and its ability to stabilize these metals were investigated using the BCR sequential extraction method. Treatment with BHA@B reduced the weak acid-extractable and reducible fractions of cadmium, lead and nickel by 22.5 and 8.1%, 17 and 11.4%, and 19.8 and 14%, respectively, compared with untreated soil. BHA@B transforms potentially toxic elements into oxidizable, residual, and other stable fractions, which greatly reduces the ability of potentially toxic element ions in the soil to migrate into the groundwater. BHA@B is a new, green, low-cost and efficient soil remediation agent.","PeriodicalId":12009,"journal":{"name":"Environmental Technology","volume":" ","pages":"1-12"},"PeriodicalIF":2.2,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143751825","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Sustainable treatment of surgical cotton processing effluent through coupled biological and photocatalytic reactors. 通过耦合生物和光催化反应器可持续处理外科棉花加工废水。

IF 2.2 4区环境科学与生态学

Environmental Technology Pub Date : 2025-03-31 DOI: 10.1080/09593330.2025.2485353

Rajanandini Meher, M Matheshwaran, Naresh Kumar Sharma

{"title":"Sustainable treatment of surgical cotton processing effluent through coupled biological and photocatalytic reactors.","authors":"Rajanandini Meher, M Matheshwaran, Naresh Kumar Sharma","doi":"10.1080/09593330.2025.2485353","DOIUrl":"https://doi.org/10.1080/09593330.2025.2485353","url":null,"abstract":"The growing demand for surgical cotton in the healthcare sector has led to increased production in southern Tamil Nadu, generating effluents that pose environmental risks due to their chemical composition. Unlike conventional textile effluents, surgical cotton processing wastewater is distinct for its lack of colour additive, but it exhibits high chemical oxygen demand (COD) and contains significant inorganic pollutants, necessitating tailored treatment strategies. Despite extensive research on textile wastewater, effective solutions for surgical cotton effluents remain underexplored. This research bridges this gap by exploring a novel synergic method, algae-bacterial symbiosis combined with photocatalytic degradation for real surgical cotton effluent, in order to ultimately improve the removal ability of the contaminants. The general aim was to study the performance of three continuous reactor, a photocatalytic reactor, a biological rector and coupled biological-photocatalytic (CBPCR) reactor in the degradation of surgical cotton processing effluent during 30 days. The treatment efficacy was measured by observing the removal rates of inorganic nutrient, COD, and microbial growth. It was concluded that the CBPCR system successfully removed nitrate, phosphate, ammonia, and COD by 90%, 87%, 75%, and 93% respectively. In particular, the system fostered vigorous growth of both microalgae and bacteria, as indicated by a total chlorophyll concentration of 20.1 ± 0.91 mg/L and a dry cell weight of 1.81 ± 0.09 g/L. This paper shows the feasibility of the CBPCR system as a green, sustainable strategy for the treatment of surgical cotton effluent and as such fills a gap in current practice of industrial wastewater treatment.","PeriodicalId":12009,"journal":{"name":"Environmental Technology","volume":" ","pages":"1-13"},"PeriodicalIF":2.2,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143751827","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Exploring the reactivity of high-valent copper species with emerging contaminants using predictive QSAR modelling. 利用预测QSAR模型探索高价铜与新兴污染物的反应性。

IF 2.2 4区环境科学与生态学

Environmental Technology Pub Date : 2025-03-31 DOI: 10.1080/09593330.2025.2485363

Tao Zhao, Minghao Xu, Xuerui Yang, Jean-Marc Chovelon, Lei Zhou

{"title":"Exploring the reactivity of high-valent copper species with emerging contaminants using predictive QSAR modelling.","authors":"Tao Zhao, Minghao Xu, Xuerui Yang, Jean-Marc Chovelon, Lei Zhou","doi":"10.1080/09593330.2025.2485363","DOIUrl":"https://doi.org/10.1080/09593330.2025.2485363","url":null,"abstract":"High-valent metal species (HVMS) exhibited exceptional oxidative capabilities and selectivity in advanced oxidation processes (AOPs), making them promising oxidants for environmental remediation. However, their inherent instability has hindered kinetic assessments and limited further applications. This study developed a quantitative structure-activity relationship (QSAR) model for predicting the pseudo-first order rate constants (kobs) of high-valent copper species Cu(III) with typical emerging contaminants (ECs). The optimal model was logkobs = 0.002×PSA - 10.1465 × q(C-)X - 4.5896 × ELUMO - 2.0116. R2adj (0.822), Q2LOO (0.784), and Q2ext (0.951) shown the model's robust and great predictive ability. Polar surface area (PSA), Hirshfeld charge on carbon atoms (q(C-)X), and the energy of the lowest unoccupied molecular orbital (ELUMO) synergistically controlled the reactivity of Cu(III). A larger PSA was conducive to the diffusion of ECs in aquatic environments. Additionally, Density functional theory (DFT) calculations revealed that a smaller q(C-)X could increase the nucleophilic sites of ECs, thereby enhancing the electrophilic reaction of Cu(III). And a lower ELUMO was beneficial for adjusting the energy gap (EGAP) to enhance the reactivity of ECs. This study filled the gap in the prediction of kobs for Cu(III) and provided a reliable reference for the selective treatment of different ECs by HVMS.","PeriodicalId":12009,"journal":{"name":"Environmental Technology","volume":" ","pages":"1-11"},"PeriodicalIF":2.2,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143751748","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0