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Prediction of free radical reactions toward organic pollutants with easily accessible molecular descriptors

Chemosphere 2024年 346卷 140660页

作者： Zhang, Guoyang Zhu, Qiang Zheng, Hongcen Zhang, Shujuan Ma, Jing State Key Laboratory of Pollution Control and Resource Reuse School of Environment Nanjing University Nanjing210023 China Key Laboratory of Mesoscopic Chemistry of Ministry of Education Institute of Theoretical and Computational Chemistry School of Chemistry and Chemical Engineering Nanjing University Nanjing210023 China

Machine learning (ML) is becoming an efficient tool for predicting the fate of aquatic contaminants owing to the preponderance of big data. However, whether ML can "learn" the differences in reactivity among different free radicals has not yet been tested. In this work, the effectiveness of combining ML algorithms with molecular fingerprints to predict the reactivity of three free radicals was evaluated. First, a dataset containing 211 organic pollutants and their respective rate constants with the carbonate radical (CO3•−) was used to develop predictive models using both linear regression and ML methods. The use of topological atomic alignment information, in the form of the molecular access system (MACCS) and Morgan Fingerprint, and the electronic structure features (energy levels of the lowest unoccupied and highest occupied molecular orbitals, ELUMO and EHOMO, and the energy gap between ELUMO and EHOMO) gave satisfactory predictive performances (ML model with Random Forest algorithm with MACCS: RMSEtest = 0.787;linear regression model with energy levels: RMSEtest = 0.641). Additionally, the model interpretation correctly described that the key reactivity features for CO3•− were relatively close to those for SO4•− rather than those for •OH. These results suggest that combination of ML algorithms with easily accessible molecular fingerprints would be a powerful tool to accurately predict the radical reactions towards organic compounds. © 2023

关键词： Forecasting

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Corrigendum to“Emerging Organic Contaminants in Chinese Surface Water:Identification of Priority Pollutants”[Engineering 11(2022)111-125]

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Engineering 2023年第12期31卷 139-140页

作者： Mengmeng Zhong Tielong Wang Wenxing Zhao Jun Huang Bin Wang Lee Blaney Qingwei Bu Gang Yu Beijing Key Laboratory for Emerging Organic Contaminants Control State Key Joint Laboratory of Environment Simulation and Pollution Control(SKLESPC)School of EnvironmentTsinghua UniversityBeijing 100084China Department of Chemical Biochemicaland Environmental EngineeringUniversity of Maryland Baltimore CountyBaltimoreMD 21250USA School of Chemical and Environmental Engineering China University of Mining and Technology-BeijingBeijing 100083China

The authors regret that the acceptable daily intake(ADI)values of 0.082 μg·kg^(-1)·d^(-1) for N,N-diethyl-3-methyl benzoyl amide(DEET),0.19 μg·kg^(-1)·d^(-1) for triclosan,and 0.83 μg·kg^(-1)·d^(-1) for acetaminophen cited from a review by Murray et al.[1],as shown in Table S4 in Appendix A of the original article,were not correct.

关键词： benzoyl diethyl

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Development of a random-forest-copula-factorial analysis(RFCFA)method for predicting propagation between meteorological and hydrological drought

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National Science Open 2024年第1期3卷 6-27页

作者： Hao Wang Yongping Li Guohe Huang Quan Zhang Yuan Ma Yangfeng Li State Key Joint Laboratory of Environmental Simulation and Pollution Control School of EnvironmentBeijing Normal UniversityBeijing 100875China Institute for Energy Environment and Sustainable CommunitiesUniversity of ReginaRegina Sask S4S 0A2Canada

In the context of global climate warming,the propagation of meteorological drought(MD)may aggravate the devastating impact of hydrological drought(HD)on water security and sustainable *** are challenges in accurately predicting the propagation of drought and effectively quantifying the effects of uncertainty,especially in data-deficient *** this study,a novel method called RFCFA is developed through integrating random forest(RF),copula,and factorial analysis(FA)into a general framework as well as applied to the Aral Sea Basin(a typical arid and data-scarce basin in Central Asia)under considering the impact of climate *** findings can be summarized:(1)the projected future drought propagation probability of ASB is 39.2%,which is about 8%higher than historical level;(2)drought propagation is mainly affected by mean climate condition,catchment characteristics(i.e.,elevation,LUCC,and slope),and human activities(i.e.,irrigation and reservoir operation);(3)the lower propagation probability in spring is expected under SSP1-2.6 due to increased snow meltwater,and the drought propagation probability in autumn is the highest(reaching 45.4%)under the influence of reservoir operation;(4)the combined effects of meteorological conditions and agricultural irrigation can lead to a higher probability of future propagation in the upper river basin in *** are valuable for predicting drought propagation risk,revealing main factors and inherent uncertainties,as well as providing support for drought management and disaster prevention.

关键词： rought propagation random forest copula factorial analysis climate change Aral Sea Basin

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Surface-Air Exchanges of H2s and So2 in an Urban Wetland in Eastern China

SSRN

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SSRN 2024年

作者： Yu, Qian Wang, Wenjia Chang, Jiale Li, Han Zhang, Zimeng Ke, Piaopiao Duan, Lei Zhang, Lei Zhao, Yu State Key Laboratory of Pollution Control & Resource Reuse School of Environment Nanjing University Nanjing China / Physics Faculty of Science University of Helsinki Helsinki00014 Finland State Key Laboratory of Environmental Simulation and Pollution Control School of Environment Tsinghua University Beijing China Nanjing University of Information Science and Technology Nanjing China

Wetlands are widely recognized as major natural sources of hydrogen sulfur (H2S), an important biological sulfur gas that significantly affects atmospheric SO42- aerosol formation and climate change. With the expansion of urban wetlands, it is critical to know the roles that urban wetlands played in atmospheric H2S and SO2 budget. SO2 have higher concentrations in urban regions. In this study, the surface-air exchange fluxes of H2S and SO2 were measured by the Dynamic Flux Chamber (DFC) method in a typical urban wetland in eastern China from Sep 2022 to July 2023. It was found that the urban wetland did not have the expected high H2S emission, might be caused by the relatively high pH value and low sulfate concentration in the wetland. Although H2S showed emission in the daytime of spring and summer, an overall H2S flux of -0.04 kg S ha-1 yr-1 was observed throughout the year. Meanwhile, the urban wetland presented a net sink of SO2, with the deposition reaching 0.14 kg S ha-1 yr-1. The flux of SO2 was significantly negatively correlated with SO2 concentration in the air and negative peaks of SO2 flux corresponded to the suddenly elevated SO2 concentration in the ambient air especially in spring and winter. Through linear fitting of SO2 flux and concentration, the concept of SO2 "compensation point" was proposed. The "compensation point" in summer and autumn were larger, being 2.37 ppb and 1.40 ppb, respectively, and they were 1.07 ppb and 0.86 ppb in spring and winter respectively. The compensation point changed with the season and was related to temperature, and humidity. Our results suggest that the urban wetland expansion may have little risk of increasing air H2S but could act as a significant sink of SO2 with high SO2 concentration in the urban region. © 2024, The Authors. All rights reserved.

关键词： Sulfur compounds

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Trends and drivers of anthropogenic NOx emissions in China since 2020

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environmental Science and Ecotechnology 2024年第5期21卷 287-293页

作者： Hui Li Bo Zheng Yu Lei Didier Hauglustaine Cuihong Chen Xin Lin Yi Zhang Qiang Zhang Kebin He Shenzhen Key Laboratory of Ecological Remediation and Carbon Sequestration Institute of Environment and EcologyTsinghua Shenzhen International Graduate SchoolTsinghua UniversityShenzhen 518055China State Environmental Protection Key Laboratory of Sources and Control of Air Pollution Complex Beijing 100084China State Environmental Protection Key Laboratory of Environmental Planning and Policy Simulation and Center of Air Quality Simulation and System Analysis Chinese Academy of Environmental PlanningBeijing 100041China Laboratoire des Sciences du Climat et de l’Environnement LSCE/IPSLCEA-CNRS-UVSQUniversite Paris-SaclayGif-sur-YvetteFrance Center for Satellite Application on Ecology and Environment Ministry of Ecology and Environment of ChinaBeijing 100094China Institute of Future Human Habitats Tsinghua Shenzhen International Graduate SchoolTsinghua UniversityShenzhen 518055China Ministry of Education Key Laboratory for Earth System Modeling Department of Earth System ScienceTsinghua UniversityBeijing 100084China State Key Joint Laboratory of Environment Simulation and Pollution Control School of EnvironmentTsinghua UniversityBeijing 100084China

Nitrogen oxides(NOx),significant contributors to air pollution and climate change,form aerosols and ozone in the ***,timely,and transparent information on NOx emissions is essential for decision-making to mitigate both haze and ozone ***,a comprehensive understanding of the trends and drivers behind anthropogenic NOx emissions from Chinadthe world's largest emitterdhas been lacking since 2020 due to delays in emissions *** we show a consistent decline in China's NOx emissions from 2020 to 2022,despite increased fossil fuel consumption,utilizing satellite observations as constraints for NOx emission estimates through atmospheric *** reduction is corroborated by data from two independent spaceborne instruments:the TROPOspheric Monitoring Instrument(TROPOMI)and the Ozone Monitoring Instrument(OMI).Notably,a reduction in transport emissions,largely due to the COVID-19 lockdowns,slightly decreased China's NOx emissions in *** subsequent years,2021 and 2022,reductions in NOx emissions were driven by the industry and transport sectors,influenced by stringent air pollution *** satellite-based inversion system developed in this study represents a significant advancement in the real-time monitoring of regional air pollution emissions from space.

关键词： China's NOx emissions pollution control Socio-economic drivers Atmospheric inversion

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Isolated FeN_(3)sites anchored hierarchical porous carbon nanoboxes for hydrazine-assisted rechargeable Zn-CO_(2)batteries with ultralow charge voltage

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Carbon Energy 2025年第1期7卷 121-132页

作者： Sanshuang Gao Hongyi Li Zhansheng Lu Songjie Meng Xue Zhao Xinzhong Wang Xijun Liu Guangzhi Hu Shenzhen Institute of Information Technology Shenzhen 518172China State Key Laboratory of Featured Metal Materials and Life-cycle Safety for Composite Structures Guangxi Key Laboratory of Processing for Nonferrous Metals and Featured MaterialsSchool of ResourcesEnvironment and MaterialsGuangxi UniversityNanning 530004China School of Ecology and Environmental Science Institute for Ecological Research and Pollution Control of Plateau LakesYunnan UniversityKunming650504China State Key Laboratory of Chemistry and Utilization of Carbon Based Energy Resources College of ChemistryXinjiang UniversityUrumqiChina School of Physics Henan Normal UniversityXinxiangChina Faculty of Chemistry and Chemical Engineering Yunnan Normal UniversityKunmingChina

Zn-CO_(2)batteries(ZCBs)are promising for CO_(2)conversion and electric energy ***,the ZCBs couple the electrochemical CO_(2)reduction(ECO_(2)R)with the oxygen evolution reaction and competitive hydrogen evolution reaction,which normally causes ultrahigh charge voltage and CO_(2)conversion efficiency attenuation,thereby resulting in~90%total power ***,isolated FeN_(3)sites encapsulated in hierarchical porous carbon nanoboxes(Fe-HPCN,derived from the thermal activation process of ferrocene and polydopamine-coated cubic ZIF-8)were proposed for hydrazine-assisted rechargeable ZCBs based on ECO_(2)R(discharging process:CO_(2)+2H+→CO+H_(2)O)and hydrazine oxidation reaction(HzOR,charging process:N_(2)H_(4)+4OH−→N_(2)+4H_(2)O+4e^(−)).The isolated FeN_(3)endows the HzOR with a lower overpotential and boosts the ECO_(2)R with a 96%CO Faraday efficiency(FECO).Benefitting from the bifunctional ECO_(2)R and HzOR catalytic activities,the homemade hydrazine-assisted rechargeable ZCBs assembled with the Fe-HPCN air cathode exhibited an ultralow charge voltage(decreasing by~1.84 V),excellent CO selectivity(FECO close to 100%),and high 89%energy *** situ infrared spectroscopy confirmed that Fe-HPCN can generate rate-determining*N_(2)and*CO intermediates during HzOR and ECO_(2)*** paper proposes FeN_(3)centers for bifunctional ECO_(2)R/HzOR performance and further presents the pioneering achievements of ECO_(2)R and HzOR for hydrazine-assisted rechargeable ZCBs.

关键词： electrochemical CO_(2)reduction Fe single atoms hierarchical porous carbon nanoboxes hydrazine-assisted Zn-CO_(2)batteries hydrazine oxidation reaction

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Variation characteristics of fine particulate matter and its components in diesel vehicle emission plumes

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Journal of environmental Sciences 2021年第9期33卷 138-149页

作者： Xianbao Shen Jiateng Hao Lei Kong Yue Shi Xinyue Cao Jiacheng Shi Zhiliang Yao Xin Li Bobo Wu Yiming Xu Kebin He State Environmental Protection Key Laboratory of Food Chain Pollution Control Beijing Technology and Business UniversityBeijing 100048China Key Laboratory of Cleaner Production and Integrated Resource Utilization of China National Light Industry Beijing Technology and Business UniversityBeijing 100048China School of Ecology and Environment Beijing Technology and Business UniversityBeijing 100048China State Key Joint Laboratory of Environment Simulation and Pollution Control School of EnvironmentTsinghua UniversityBeijing 100084China State Environmental Protection Key Laboratory of Sources and Control of Air Pollution Complex Beijing 100084China

A rapid reaction occurs near the exhaust nozzle when vehicle emissions contact the *** diesel vehicles were studied using a new multipoint sampling system that is suitable for studying the exhaust plume near the exhaust *** variation characteristics of fine particle matter(PM_(2.5)) and its components in diesel vehicle exhaust plumes were *** PM_(2.5) emissions gradually increased with increasing distance from the nozzle in the *** carbon emissions remained basically unchanged, organic carbon and total carbon(TC) increased with increasing *** concentrations of SO_(4)^(2-),NO_(3)^(-) and NH_(4)^(+) (SNA) directly emitted by the vehicles were very low but increased rapidly in the exhaust *** selective catalytic reduction(SCR) reduced 42.7% TC, 40% NO_(3)^(-) emissions, but increased 104% SO_(4)^(2-) and 36% NH_(4)^(+) emissions, *** summary,the SCR reduced 29% primary PM_(2.5) emissions for the tested diesel *** NH_(4)NO_(3) particle formation maybe more important in the plume, and there maybe other forms of formation of NH_(4)^(+) (***4Cl).The generation of secondary organic carbon(SOC) plays a leading role in the generation of secondary PM_(2.5).The SCR enhanced the formation of SOC and SNA in the plume, but comprehensive analysis shows that the SCR more enhanced the SNA formation in the plume, which is mainly new particles formation *** inconsistency between secondary organic aerosol(SOA) and primary organic aerosol definitions is one of the important reasons for the difference between SOA simulation and observation.

关键词： Variation characteristics Diesel vehicle Emission plume PM2.5 Components

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Recent advances in carbon-supported non-precious metal singleatom catalysts for energy conversion electrocatalysis

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National Science Open 2023年第2期2卷 115-160页

作者： Li-Xia Liu Yangyang Ding Linan Zhu Jin-Cheng Li Huitong Du Xiang Li Zhaoyuan Lyu Dan Du Fuqiang Liu Yuanyuan Wang Wenlei Zhu Yuehe Lin State Key Laboratory of Pollution Control and Resource Reuse State Key Laboratory of Analytical Chemistry for Life Sciencethe Frontiers Science Center for Critical Earth Material CyclingSchool of the EnvironmentSchool of Chemistry and Chemical EngineeringNanjing UniversityNanjing 210023China School of Mechanical and Materials Engineering Washington State UniversityPullman WA 99164USA Faculty of Chemical Engineering Yunnan Provincial Key Laboratory of Energy Saving in Phosphorus Chemical Engineering and New Phosphorus MaterialsKunming University of Science and TechnologyKunming 650500China

Non-precious metal single-atom catalysts(NPM-SACs)with unique electronic structures and coordination environments have gained much attention in electrocatalysis owing to their low cost,high atomic utilization,and high ***-SACs on carbon support(NPM-SACs/CS)are promising because of the carbon substrate with a large surface area,excellent electrical conductivity,and high chemical *** review provides an overview of recent developments in NPM-SACs/CS for the electrocatalytic ***,the state-of-the-art synthesis methods and advanced characterization techniques of NPM-SACs/CS are discussed in ***,the structural adjustment strategy of NPM-SACs/CS for optimizing electrocatalytic performance is introduced ***,we provide a comprehensive summary of recent advances in developing NPM-SACs/CS for important electrochemical reactions,including carbon dioxide reduction reaction,hydrogen evolution reaction,oxygen evolution reaction,oxygen reduction reaction,and nitrogen reduction *** the end,the existing challenges and future opportunities of NPM-SACs/CS in the electrocatalytic field are highlighted.

关键词： single-atom catalysts non-precious metal electrocatalytic reaction carbon-supported

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The Impact of Hydraulic Hubs on the Spatial Variation of Water Quality in the Middle Reaches of the Hanjiang River and an Analysis of the Driving Factors 8th

The Impact of Hydraulic Hubs on the Spatial Variation of Wat...

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8th International Conference on Water resource and environment, WRE 2022

作者： Jia, Di Lin, Li Pan, Xiong Dong, Lei Zhang, Sheng Basin Water Environmental Research Department Changjiang River Scientific Research Institute Wuhan430010 China Key Lab of Basin Water Resource and Eco-Environmental Science in Hubei Province Wuhan430010 China State Key Laboratory of Pollution Control and Resources Reuse School of Environment Nanjing University Nanjing210023 China

ISBN: (纸本)9789819919185

The Hanjiang River occupies a very important position in China's water resource allocation and is a typical dam-influenced river in China. To monitor the water quality and heavy metal content of the river, and to investigate the influence of water hubs on the changes of both, sampling sites were set up in October 2020 upstream, before, and below the dams of three typical water hubs in the middle reaches of the Hanjiang River for analysis and investigation. The results showed that the concentrations of TP, TN, NH4-N, and Fe exceeded the standard;the concentrations of conventional water quality indicators changed significantly (P 0.05). © 2023, The Author(s), under exclusive license to Springer Nature Singapore Pte Ltd.

关键词： Water quality

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Removal performance,mechanisms,and influencing factors of biochar for air pollutants:a critical review

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Biochar 2022年第1期4卷 678-701页

作者： Zhipeng Zhao Bing Wang Benny K.G.Theng Xinqing Lee Xueyang Zhang Miao Chen Peng Xu College of Resource and Environmental Engineering Guizhou UniversityGuiyang 550025China Key Laboratory of Karst Georesources and Environment Ministry of EducationGuiyang 550025China Manaaki Whenua-Landcare Research Palmerston NorthNew Zealand State Key Laboratory of Environmental Geochemistry Institute of GeochemistryChinese Academy of SciencesGuiyang 550081China Jiangsu Key Laboratory of Industrial Pollution Control and Resource Reuse School of Environmental EngineeringXuzhou University of TechnologyXuzhou 221018China

The emission of air pollutants from various industries is a major contributor to environmental *** removal of these pollutants before they are discharged into the environment has become an important means of controlling air *** has attracted increasing attention because of its low cost,high porosity,large specific surface area,abundant surface functional groups,and high removal *** physicochemical properties of biochar are greatly affected by feedstock types,preparation,and modification *** this reason,the capacity and propensity of biochar for removing air pollutants are rather *** understand the existing research status and grasp the latest research progress,a systematic review on the removal of different air pollutants by biochar is highly *** on the recent research,this paper systematically analyzes and summarizes the preparation and modification methods of biochar commonly used for the removal of six air pollutants(SO_(2),H_(2)S,CO_(2),Hg0,VOCs,and NH_(3)),as well as the removal performance and ***,the potential influencing factors(preparation parameters,physicochemical characteristics of biochar,and removal conditions)are ***,the regeneration of biochar,suggestions,and future perspectives are proposed.

关键词： Biochar Modification Air pollutants Removal performance Removal mechanisms Influencing factors

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