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Experimental Insights and Modeling Innovations: Deciphering Fe(Vi) Oxidation in Imidazole Ionic Liquids Through QSAR and RFR

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SSRN 2024年

作者： Li, Beibei Qu, Ruijuan Guo, Ruixue Tian, Jie Li, Shuyi Abukhadra, Mostafa R. Mahmoud, Rehab Khaled Wang, Zunyao College of Environmental Sciences and Engineering Peking University Key Laboratory of Water and Sediment Sciences Ministry of Education Beijing100871 China State Key Laboratory of Pollution Control and Resources Reuse School of the Environment Nanjing University Jiangsu Nanjing210023 China Faculty of Science Beni Suef University Beni-Suef Egypt

In this research, the oxidation behaviors of 16 imidazole ionic liquid variants by Fe(VI) were meticulously analyzed under uniform experimental setups, providing a consistent dataset of second-order reaction rate constants (kobs). By leveraging 16 chemical structural parameters derived from Density Functional Theory (DFT), a Quantitative Structure-Activity Relationship (QSAR) model was constructed. Through comprehensive correlation analysis, Principal Component Analysis (PCA), Multiple Linear Regression (MLR), and Applicability Domain (AD) evaluation, a significant negative correlation was observed between the molecular orbital gap energy (Egap) and kobs. The lower Egap values indicated a higher oxidative reactivity towards Fe(VI), making Egap a crucial predictive variable within the QSAR model, which achieved a predictive accuracy of 0.95. Furthermore, the study integrated Random Forest Regression (RFR), enhancing the model's predictive performance to 0.98 through detailed analysis including feature importance and cross-validation. The RFR model, with its lower root mean square errors, proved more reliable than QSAR, underscoring Egap's role in influencing oxidation efficiency. This investigation not only enhances our comprehension of Fe(VI) oxidation in imidazole ionic liquids but also showcases the potential of advanced analytical tools in environmental chemistry research. © 2024, The Authors. All rights reserved.

关键词： Oxidation

Peroxymonosulfate activation for preferential generation of hydroxyl radical with atomic Mn anchored TiO 2 in photoelectrochemical process

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Environmental Functional Materials

Environmental Functional Materials 2023年第1期2卷 13-24页

作者： Min Chen Jinxing Zhang Tian Yang Shun Mao Hongying Zhao Shanghai Key Lab of Chemical Assessment and Sustainability Key Laboratory of Yangtze River Water Environment School of Chemical Science and Engineering Tongji University 1239 Siping Road Shanghai 200092 PR China College of Environmental Science and Engineering State Key Laboratory of Pollution Control and Resource Reuse Tongji University 1239 Siping Road Shanghai 200092 PR China

The threaten of ubiquitous antibiotics to human and ecosystem makes it urgent to seek efficient treatment technologies. Peroxymonosulfate (PMS)-based advanced oxidation processes have revealed wide prospects for wastewater treatment via controllable PMS activation for desired ROS generation. Herein, a novel TiO 2 photoelectrode decorated with atomically distributed Mn (SA-MnTiO 2 ) was designed via a modified molten salt method (MSM) for photo-electro-catalytic (PEC) activation of PMS. The electron transfer in reduction-/oxidation-state Mn(II)/Mn(III)/Mn(IV) cycles facilitated the cleavage of intramolecular O–O bonds in PMS to preferentially generate hydroxyl radical (HO•). Almost complete degradation of norfloxacin (NOR) was occurred with optimal SA-Mn 0.6 TiO 2 within 15 min, exhibiting high turnover frequency (0.066 min −1 ). Around 74.8% of total organic carbon was eliminated with a low specific energy consumption of 0.94 kW h/g. The key operational parameters during actual wastewater treatment were inspected for SA-Mn 0.6 TiO 2 /PMS system, suggesting the satisfactory stability for practical applications.

关键词： Peroxymonosulfate Hydroxyl radical Antibiotic Advanced oxidation processes Photoelectrochemical process

The ASM2d model with two-step nitrification can better simulate biological nutrient removal systems enriched with complete ammonia oxidizing bacteria (comammox Nitrospira)

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Chemosphere 2023年第1期335卷 139169页

作者： Mei, Peng Wang, Zhiqi Guo, Wenjie Gao, Yuan A. Vanrolleghem, Peter Li, Yongmei State Key Laboratory of Pollution Control and Resource Reuse College of Environmental Science and Engineering Tongji University Shanghai200092 China Shanghai Institute of Pollution Control and Ecological Security Shanghai200092 China Co. Ltd Shanghai200001 China ModelEAU – Université Laval QuébecQCG1V 0A6 Canada

The discovery of comammox Nitrospira, a complete ammonia-oxidizing microorganism belonging to the genus Nitrospira, has brought new insights into the nitrification process in wastewater treatment plants (WWTPs). The applicability of Activated Sludge Model No. 2 d with one-step nitrification (ASM2d-OSN) or two-step nitrification (ASM2d-TSN) for the simulation of the biological nutrient removal (BNR) processes of a full-scale WWTP in the presence of comammox Nitrospira was studied. Microbial analysis and kinetic parameter measurements showed comammox Nitrospira was enriched in the BNR system operated under low dissolved oxygen (DO) and long sludge retention time (SRT). The relative abundance of Nitrospira under the conditions of stage I (DO = 0.5 mg/L, SRT = 60 d) was about twice of that under stage II conditions (DO = 4.0 mg/L, SRT = 26 d), and the copy number of the comammox amoA gene for stage I was 33 times higher than that for stage II. Compared to the ASM2d-OSN model, the ASM2d-TSN model simulated the performance of the WWTP under stage I conditions better, and the Theil inequality coefficient values of all the tested water quality parameters were lower than using ASM2d-OSN. These results indicate that an ASM2d model with two-step nitrification is a better choice for the simulation of WWTPs with the presence of comammox. © 2023 Elsevier Ltd

关键词： Nitrification

Prevalence of Opportunistic Pathogens and Diversity of Microbial Communities in the Water System of a Pulmonary Hospital

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Biomedical and Environmental Sciences 2020年第4期33卷 248-259页

作者： TANG Wei MAO Yu LI Qiu Yan MENG Die CHEN Ling WANG Hong ZHU Ren ZHANG Wei Xian State Key Laboratory for Pollution Control and Resource Reuse College of Environmental Science and EngineeringTongji UniversityShanghai 200092China Department of In fection Control Shanghai Pulmonary HospitalTongji UniversityShanghai 200433China Shanghai Institute of Pollution Control and Ecological Security Shanghai 200092China

Objective Our objective was to investigate the occurrence of opportunistic pathogens and characterize the bacterial community structures in the water system of a pulmonary *** The water samples were collected from automatic and manual faucets in the consulting room,treatment room,dressing room,respiratory ward,and other non-medical rooms in three buildings of the *** polymerase chain reaction was used to quantify the load of several waterborne opportunistic pathogens and related microorganisms,including Legionella spp.,Mycobacterium spp.,and *** sequencing targeting 16 S r RNA genes was performed to profile bacterial *** The occurrence rates of Legionella spp.,Mycobacterium spp.,and *** were 100%,100%,and 76%,respectively in all *** occurrence rates of *** were observed in the outpatient service building(building 1,91.7%)and respiration department and wards(building 2,80%)than in the office building(building 3),where no *** was *** were more abundant in automatic faucets(average 2.21×10~4 gene copies/L)than in manual faucets(average 1.03×10~4 gene copies/m L)(P<0.01).Proteobacteria,Actinobacteria,Bacteroidetes,Cyanobacteria,Firmicutes,and Acidobacteria were the dominant bacterial *** residuals,nitrate,and temperature were found to be the key environmental factors driving microbial community structure shifts in water *** This study revealed a high level of colonization of water faucets by opportunistic pathogens and provided insight into the characteristics of microbial communities in a hospital water system and approaches to reduce risks of microbial contamination.

关键词： Opportunistic pathogen Microbial community Hospital water system Mycobacterium avium

Facile Fabrication of 2d Mof-Based Membrane with Hierarchical Structures for Ultrafast Oil-Water Separation

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SSRN 2022年

作者： He, XuanTing Li, Boyu Liu, Jiaxiang Tao, Wenquan Li, Zhuo State Key Laboratory of Pollution Control and Resource Reuse College of Environmental Science & Engineering Tongji University 1239 Siping Road Shanghai200092 China

The surface chemical composition and building unit structures of membrane are the key factors to realize highly-efficient oil-water separation. Here we report the synthesis of Cu-CAT-1 metal-organic frameworks (MOFs) with unique two-dimensional (2D) hierarchical structures grown directly on copper mesh (Cu-CAT-1@CM) for oil-water separation. The Cu-CAT-1@CM membrane with micro-/nano- architecture exhibits robust superhydrophilicity and underwater super-hydrophobicity characteristics, allowing gravity-driven oil-water separation by achieving ultrahigh flux up to 329 kL∙m-2∙h-1. The membrane shows excellent separation performances by testing various oils, particularly actual crude oil and xylene, which are considered as the notorious pollutants in the water. The residual oil contents of six samples are all less than 24.6 mg/L. The mechanism analysis demonstrated that the appropriate hierarchical structures of the membrane surface is the code for the extreme wettability that remarkably improved the separation efficiency. Moreover, such a membrane with high performance can be readily synthesized by electrochemical method at room temperature in only 20 minutes, which shows the advantages of facile and environmentally friendly fabrication process as well as low cost. This energy-saving of gravity-driven and ultra-high permeability allows the rapid separation of oil-water mixture, which shows the potential applications for resolving the problem of oil pollution. © 2022, The Authors. All rights reserved.

关键词： Membranes

Gamma irradiation induced degradation of organic pollutants: Recent advances and future perspective

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Chemosphere 2024年 352卷 141437页

作者： Egerić, Marija Matović, Ljiljana Savić, Marjetka Stanković, Srboljub Wu, Yi-nan Li, Fengting Vujasin, Radojka Vinča Institute of Nuclear Sciences – National Institute of the Republic of Serbia University of Belgrade Belgrade Serbia Center of Excellence "CEXTREME LAB" Vinča Institute of Nuclear Sciences – National Institute of the Republic of Serbia University of Belgrade Belgrade Serbia College of Environmental Science and Engineering State Key Laboratory of Pollution Control and Resource Reuse Tongji University Shanghai200092 China Shanghai Institute of Pollution Control and Ecological Security Shanghai200092 China

Different organic compounds in aquatic bodies have been recognized as an emerging issue in Environmental Chemistry. The gamma irradiation technique, as one of the advanced oxidation techniques, has been widely investigated in past decades as a technique for the degradation of organic molecules, such as dyes, pesticides, and pharmaceuticals, which show high persistence to degradation. This review gives an overview of what has been achieved so far using gamma irradiation for different organic compound degradations giving an explanation of the mechanisms of degradations as well as the corresponding limitations and drawbacks, and the answer to why this technique has not yet widely come to life. Also, a new approach, recently presented in the literature, regards coupling gamma irradiation with other techniques and materials, as the latest trend. A critical evaluation of the most recent advances achieved by coupling gamma irradiation with other methods and/or materials, as well as describing the reaction mechanisms of coupling, that is, additional destabilization of molecules achieved by coupling, emphasizing the advantages of the newly proposed approach. Finally, it was concluded what are the perspectives and future directions towards its commercialization since this technique can contribute to waste minimization i.e. not waste transfer to other media. Summarizing and generalization the model of radiolytic degradation with and without coupling with other techniques can further guide designing a new modular, mobile method that will satisfy all the needs for its wide commercial application. © 2024 Elsevier Ltd

关键词： Organic pollutants

Effects of Low Molecular Weight Organic Acids on the Photodissolution of Commercial Lead Chromate Pigments

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SSRN 2023年

作者： Gao, Han Li, Huixin Zhou, Xinwei Wei, Jing Qu, Xiaolei Long, Tao State Environmental Protection Key Laboratory of Soil Environmental Management and Pollution Control Nanjing Institute of Environmental Sciences Ministry of Ecology and Environment of China Jiangsu Nanjing210042 China State Key Laboratory of Pollution Control and Resource Reuse School of the Environment Nanjing University Jiangsu Nanjing210023 China School of Environmental and Chemical Engineering Jiangsu University of Science and Technology Jiangsu Zhenjiang212100 China

Lead chromate pigments are commonly used yellow inorganic pigments, which can pose environmental risks as they contain toxic heavy metals lead and chromium. Low molecular weight organic acids (LMWOAs), as widespread natural organic matter, affect the photodissolution of lead chromate pigment in water systems. In this work, the role of LMWOAs in the photodissolution of commercial lead chromate pigment was investigated. The pigment underwent significant photodissolution under simulated sunlight exposure with LMWOAs, and subsequently released Cr(III) and Pb(II). Meanwhile, the Cr(VI) content decreased significantly by irradiation time, attributing to the reduction of Cr(VI) to Cr(III). The photodissolution of lead chromate pigment was basically positively related to the total number of hydroxyl and carboxyl groups in LMWOAs. The LMWOAs promoted photodissolution of the pigment by improving the electron-hole separation. The LMWOAs with lower ionization potential and higher energy of the highest occupied molecular orbital had stronger electron-donating power, which thus was favorable to Cr(VI) reduction and pigment photodissolution. This study revealed the photodissolution mechanism of lead chromate pigment mediated by LMWOAs with different molecular structures, which is helpful for understanding the environmental behavior of lead chrome yellow pigment in complex water environment. © 2023, The Authors. All rights reserved.

关键词： Lead compounds

Physiological and Morphological Responses of Chlorella Pyrenoidosa to Different Exposure Methods of Graphene Oxide Quantum Dots

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SSRN 2022年

作者： You, Xiaogang Chen, Can Yang, Libin Xia, Xuefen Zhang, Yalei Zhou, Xuefei College of Environmental Science and Engineering Tongji University Shanghai200092 China State Key Laboratory of Pollution Control and Resource Reuse Shanghai200092 China

The light-emitting properties of graphene oxide quantum dots (GOQDs) can convert the wavelength of light and are being applied to the cultivation of microalgae for biomass production. However, it has not yet found application in large-scale photobioreactor systems due to its high cost and difficulty in recovery. This study proposes a new strategy for the sustainable use of GOQDs by adding GOQDs solutions to the outer sandwich of the reactor isolated from the microalgae. Herein, the effects of direct and indirect exposure methods and concentrations of GOQDs on microalgae biomass accumulation and intracellular fractions were compared. When GOQDs were directly exposed to the microalgae, 100 mg/L GOQDs increased the biomass of microalgae by 24.0%, while 1000 mg/L GOQDs decreased the biomass of microalgae by 31%. Direct exposure of GOQDs at high concentration can cause oxidative stress beyond the carrying capacity of the microalgae and cause a significant reduction in the pigment content within the microalgae to occur. When GOQDs were indirectly exposure, the increased concentration of GOQDs did not inhibit the growth of microalgae. On the contrary, GOQDs at 1000 mg/L increased the microalgae biomass by 14.1% and bioenergy by 40.17% compared to the blank group. The indirect exposure of GOQDs can effectively avoid photo-oxidation and organelle damage caused by direct contact with microalgae. Overall, the indirect exposure of GOQDs can effectively promote the growth of microalgae and can be reused, reducing the application cost of GOQDs for microalgae culture. © 2022, The Authors. All rights reserved.

关键词： Microalgae

Insight on prioritization of antibiotics in China, their occurrence, and removal by different wastewater treatment technologies

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Discover Environment 2024年第1期2卷 1-34页

作者： Bavumiragira, Jean Pierre Eheneden, Iyobosa Yin, Hailong Mumbi, Anne Wambui Quoie, Gerald D. S. Uyisaba, Pascaline Wang, Rongchang Zhao, Jianfu Institute of Environment for Sustainable Development College of Environmental Science and Engineering Tongji University Shanghai China Key Laboratory of Yangtze River Water Environment (MoE) Tongji University Shanghai China Institute of Biofilm Technology Key Laboratory of Yangtze Aquatic Environment (MOE) State Key Laboratory of Pollution Control and Resource Reuse Tongji University Shanghai China Harper Adams University Newport UK College of Medicine and Health Sciences University of Rwanda Kigali Rwanda

China still dominates all other nations as the world's most significant producer and consumer of antibiotics. Antibiotic misuse and overuse have been qualitatively and quantitatively documented in China recently. Antibiotic misuse has alarmed the Chinese population because some antibiotics persist in the environment and adversely affect human health and other non-target organisms. Antibiotic priority setting has been considered the best monitoring tool that is also affordable and time-efficient. Therefore, this article aims to assess the status methods of antibiotic prioritization within ten years ago years (2012–2022) in China and its prevalence and removal by conventional wastewater treatment facilities. Twenty-six priority antibiotics in China may need more attention, according to a recent prioritization assessment. According to other nations, the outcomes of prioritization vary from one nation to another. However, the same antibiotics are frequently reported despite applying various prioritization techniques (method). Their prevalence and frequent detection in China’s environmental media indicate that conventional treatment plants cannot remove them from effluents altogether. Their removal patterns vary from wastewater treatment plant (WWTP) to another and are affected by different factors, including pH, physical–chemical properties of the antibiotic compound, temperature, sludge retention time (SRT), hydraulic retention time (HRT), and the amount of microorganism present.

关键词： Antibiotics Occurrence Prioritization Removal Wastewater treatment