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Prediction model on hydrolysis kinetics of phthalate monoester:A density functional theory study

Journal of Environmental Sciences 2024年第1期135卷 51-58页

作者： Tong Xu Jingwen Chen Deming Xia Weihao Tang Jiansheng Cui Chun Liu Shuangjiang Li College of Environmental Science and engineering Hebei University of Science and TechnologyShijiazhuang 050000China Key laboratory of Industrial Ecology and Environmental engineering(Ministry of Education) School of Environmental Science and TechnologyDalian University of TechnologyDalian 116024China National-Regional Joint engineering Research Center for soil Pollution Control and Remediation in South China Guangdong Key Laboratory of Integrated Agro-environmental Pollution Control and ManagementInstitute of Eco-environmental and Soil SciencesGuangdong Academy of SciencesGuangzhou 510650China

As primary degradation products of phthalate esters,phthalate monoesters(MPEs)have been widely detected in various aquatic environments and drawn growing toxicological *** kinetics that is of importance for assessing environmental persistence of chemicals remain elusive for ***,kinetics of base-catalyzed and neutral hydrolysis for 18 MPEs with different leaving groups was investigated by density functional theory *** indicate that MPEs with leaving groups having p Kaof<10 prefer dissociative transition *** are more persistent than their parents,and their hydrolysis half-lives were calculated to vary from 3.4 min to 79.2 years(p H=7–9).A quantitative structure-activity relationship model was developed for predicting the hydrolysis kinetics *** was found that p Kaof the leaving groups and electronegativity of the MPEs are key factors determining the hydrolysis *** work may lay a theoretical foundation for better understanding the chemical process that governs MPE persistence in aquatic environments.

关键词： Phthalate monoesters Phthalate esters Hydrolysis Density functional theory Quantitative structure-activity relationship

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Effects of zero-valent iron added in the flooding or drainage process on cadmium immobilization in an acid paddy soil

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Journal of Environmental Sciences 2024年第4期138卷 19-31页

作者： Hanbing Meng Shiwen Hu Zebin Hong Wenting Chi Guojun Chen Kuan Cheng QiWang Tongxu Liu Fangbai Li Kexue Liu Yang Yang Guangzhou Institute of Geochemistry Chinese Academy of SciencesGuangzhou 510640China National-Regional Joint engineering Research Center for soil Pollution Control and Remediation in South China Guangdong Key Laboratory of Integrated Agro-environmental Pollution Control and ManagementInstitute of Eco-environmental and Soil SciencesGuangdong Academy of SciencesGuangzhou 510650China School of Resources and Planning Guangzhou Xinhua UniversityGuangzhou 510310China University of Chinese Academy of Sciences Beijing 100049China

Zero-valent iron(ZVI)is a promising material for the remediation of Cd-contaminated paddy ***,the effects of ZVI added during flooding or drainage processes on cadmium(Cd)retention remain ***,Cd-contaminated paddy soil was incubated for 40days of flooding and then for 15 days of drainage,and the underlying mechanisms of Cd immobilization coupled with Fe/S/N redox processes were *** addition of ZVI to the flooding process was more conducive to Cd *** potential available Cd was detected by adding ZVI before flooding,which may be due to the increase in paddy soil pH and newly formed secondary Fe ***,the reductive dissolution of Fe minerals promoted the release of soil colloids,thereby increasing significantly the surface sites and causing Cd ***,the addition of ZVI before flooding played a vital role in Cd retention after soil *** contrast,the addition of ZVI in the drainage phase was not conducive to Cd retention,which might be due to the rapid decrease in soil pH that inhibited Cd adsorption and further immobilization on soil *** findings of this study demonstrated that Cd availability in paddy soil was largely reduced by adding ZVI during the flooding period and provide a novel insight into the mechanisms of ZVI remediation in Cd-contaminated paddy soils.

关键词： Paddy soil Zero-valent iron Cadmium Flooding and drainage Remediation

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Efficient reduction and adsorption of Cr(Ⅵ)using FeCl_(3)-modified biochar:Synergistic roles of persistent free radicals and Fe(Ⅱ)

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Journal of Environmental Sciences 2024年第3期137卷 626-638页

作者： Shujie Hu Chengshuai Liu Hongling Bu Manjia Chen Ying-heng Fei National-Regional Joint engineering Research Center for soil Pollution Control and Remediation in South China Guangdong Key Laboratory of Integrated Agro-environmental Pollution Control and ManagementInstitute of Eco-environmental and Soil SciencesGuangdong Academy of SciencesGuangzhou 510650China State Key laboratory of Environmental Geochemistry Institute of GeochemistryChinese Academy of ScienceGuiyang 550081China School of Environment Science and engineering Guangzhou UniversityGuangzhou 510006China College of Resources and Environment Chongqing SchoolUniversity of Chinese Academy of SciencesChongqing 400714China School of Environmental Science and engineering Guangdong University of TechnologyGuangzhou 510006China

Transition metal iron and persistent free radicals(PFRs)both affect the redox properties of biochar,but the electron transfer relationship between them and the coupling reduction mechanism of Cr(Ⅵ)requires further *** untangle the interplay between iron and PFRs in biochar and the infuences on redox properties,FeCl_(3)-modified rice husk biochar(FBCs)was prepared and its reduction mechanism for Cr(Ⅵ)without light was *** FBCs had higher surface positive charges,oxygen-containing functional groups,and PFRs compared with pristine rice husk biochar(BC).Phenoxyl PFRs with high electrondonating capability formed in *** pronounced electron paramagnetic resonance signals showed that the PFRs preferred to form at lower Fe(Ⅲ)*** a high concentration of Fe(Ⅲ)would be reduced to Fe(Ⅱ)and consumed the formed *** kinetics and X-ray photoelectron spectroscopy analysis indicated that the FBCs effectively enhanced the Cr(Ⅵ)removal efficiency by 1.54-8.20 fold and the Cr(Ⅵ)reduction efficiency by 1.88-9.29 fold compared to those of *** quenching and competitive reductant addition experiments revealed that the higher Cr(Ⅵ)reduction performance of FBCs was mainly attributed to the formed PFRs,which could contribute to~74.0%of Cr(Ⅵ)reduction by direct or indirect electron *** PFRs on FBCs surfaces could promote the Fe(Ⅲ)/Fe(Ⅱ)cycle through single electron transfer and synergistically accelerate~52.3%of Cr(Ⅵ)*** study provides an improved understanding of the reduction mechanism of iron-modified biochar PFRs on Cr(Ⅵ)in environments.

关键词： biochar Iron-modification Cr(Ⅵ) Electron transfer Reduction mechanism

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Co-incorporation of Chinese milk vetch(Astragalus sinicus L.)and chemical fertilizers alters microbial functional genes supporting short-time scale positive nitrogen priming effects in paddy soils

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Pedosphere 2024年第3期34卷 567-576页

作者： Limin WANG Chunmei HE Dongfeng HUANG Juhua YU Cailing LIU Qinghua LI Yibin HUANG Juan LI Fei WANG Institute of Resources Environment and Soil FertilizerSoil and Fertilizer InstituteFujian Academy of Agricultural SciencesFuzhou 350012(China) School of Resources and Environment engineering Anhui UniversityHefei 230601(China)

Nitrogen(N)priming is a microbially mediated biochemical process as affected by different incorporation ***,little information is known about the microbial mechanisms driving the response of N priming to co-operation of Chinese milk vetch(CMV,Astragalus sinicus L.)and different rates of chemical fertilizers in paddy soils in South ***,an anaerobic incubation experiment was conducted to study N priming effects(PE)and their relationships with soil microbial functional genes after CMV incorporation alone(M),co-incorporation of CMV with 100%(normal dosage)chemical fertilizers(MC100),and co-incorporation of CMV with 80% chemical fertilizers(MC80).Co-incorporation of CMV and chemical fertilizers enhanced the short-time scale(the first 20 d of incubation)positive PE of N,while no significant differences existed among the three treatments on day 60 or 90 of incubation(P>0.05).Compared with the M treatment,gross priming effect(GPE)in the MC100 and MC80 treatments significantly increased by 34.0% and 31.3%,respectively,and net priming effect(NPE)increased by 47.7% and 47.8%,respectively,during the first 20 d of incubation(Psoil nutrient availability and added substrate *** MC100 and MC80 treatments increased the gdhA gene abundance by 5.0% and 9.8%,increased the gdh2 gene abundance by 12.7% and 45.7%,and increased the nasB gene abundance by 9.5% and 41.4%,respectively,in comparison with the M treatment on day 20 of *** analyses indicated that soil microbial functional genes involved in N mineralization(gdhA and gdh2),assimilatory nitrate reduction(nasB),and nitrification(amoB)were significantly correlated with N priming under different incorporation practices during the incubation period(Psoil microbial community functional gene structure,which may accelerate mineralization and assimilatory nitrate reduction and inhibit

关键词： green manure gross priming effect incorporation practice microbial mechanism net priming effect rice field soil

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Insights into photocatalytic mechanism over a novel Cu_(2)WS_(4)/MoS_(2) S-scheme heterojunction

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Rare Metals 2024年第7期43卷 3118-3133页

作者： Wei Zhao Ji-Hui Cao Jun-Jie Liao Yun Liu Xiao-Jun Zeng Jun-Yu Shen Xue-Kun Hong Yang Guo He-Hua Zeng Ya-Zi Liu School of Materials engineering Jiangsu Key Laboratory of Advanced Functional MaterialsSchool of Electronic and Information EngineeringChangshu Institute of TechnologyChangshu215500China School of Chemistry and Chemical engineering Changji UniversityChangji 831100China State Environmental Protection Key laboratory of soil Environmental Management and Pollution Control Ministry of Ecology and EnvironmentNanjing Institute of Environmental SciencesNanjing 210023China School of Environment Jiangsu Engineering Lab of Water and Soil Eco-RemediationNanjing Normal UniversityNanjing 210023China Department of Chemical engineering Curtin UniversityPerthWA6845Australia

A novel efficient Cu_(2)WS_(4)/MoS_(2) step-scheme(S-scheme)heterojunction photocatalyst was constructed for the first time and applied in the removal of environmental *** the as-prepared photocatalysts,the Cu_(2)WS_(4)/MoS_(2)-8%heterojunc tion photoc atalyst demonstrates the optimal photocatalytic performance,with the catalytic oxidation efficiency of tetracycline(TC)and the catalytic reduction efficiency of Cr^(6+)reaching 93.3%and 82.1%,*** excellent catalytic properties of Cu_(2)WS_(4)/MoS_(2) heterojunction photocatalysts are attributed to the effective separation pathways of charges and the presence of S-scheme heterojunctions,together with stronger redox *** is speculated that the photogenerated carrier migration path of the Cu_(2)WS_(4)/MoS_(2) catalyst follows the typical S-scheme photocatalytic mechanism,which is verified by the in-depth experimental study and simulated calculations including the electron paramagnetic resonance(EPR)analysis,free radical quenching experiments,charge density distribution,and simulated built-in electric field formation at the interface,which acts as driving force to promote the separation of photoinduced electrons and ***,the photocatalytic mechanism of S-scheme photogenerated carrier migration for the Cu_(2)WS_(4)/MoS_(2) catalyst is revealed based on the systematic experimental techniques and simulated calculations,accounting for its superior photocatalytic oxidation and reduction *** study provides inspiring implications to develop high-efficient S-scheme photocatalytic systems for versatile applications in solarenergy conversion.

关键词： Cu_(2)WS_(4)/MoS_(2) S-scheme Heterojunction Photocatalysis

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Humic acid-mediated transport of a typical soil passivation remediation product(chloropyromorphite)in saturated porous media

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Journal of Environmental Sciences 2024年第7期141卷 51-62页

作者： Xinying Li Mengjia Zhang Siyuan Li Wei Wei School of Environment Jiangsu Engineering Lab of Water and Soil Eco-remediationJiangsu Province Engineering Research Center of Environmental Risk Prevention and Emergency Response TechnologyNanjing Normal UniversityNanjing 210023China Jiangsu Center for Collaborative Innovation in Geographical Information Resource Development and Application Nanjing 210023China

Conversion of labile Pb species into chloropyromorphite(CPY)using phosphorus-bearing amendments was considered to be an ideal strategy in soil passivation ***,the fate and transport of CPY in the soil are poorly *** study aims to fill the knowledge gap by evaluating the fate and transport of CPY under environmentally relevant conditions of humic acid(HA),pH,electrolyte concentration,and species through the saturated sandy *** showed that bare CPY colloids are basically immobile in sandy porous media while the co-existence of HA made the transport of CPY improved by30%-93.5%.Facilitated transport of CPY was attributed to the increased stability of CPY and the repulsive interaction between CPY particles and sands due to HA *** mobility of CPY was also increased with increasing pH from 5.0 to *** the pH was 9 with a10 mmol/L NaCl background solution,the stronger energy barrier between CPY and sand led to enhanced transport *** divalent Ca^(2+)had a more dramatic effect than monovalent Na^(+)on the aggregation and sedimentation of CPY colloids due to its effectivescreening of the surface charge of CPY and bridging interaction with CPY ***-LandauVerwey-Overbeek theory and attachment efficiency calculation indicated that high energy barriers were responsible for the high mobility of CPY colloids,while the retention of CPY in sands was mainly caused by secondary energy minimum and physically *** findings of this work can help to evaluate the fate of soil passivation remediation products in natural water and soil.

关键词： Chloropyromorphite DLVO theory Stability Saturated porous medium Transport

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Dissolved organic matter accelerates microbial degradation of 17 alpha-ethinylestradiol in the presence of iron mineral

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Journal of Environmental Sciences 2024年第5期139卷 364-376页

作者： Huan He Min Shi Xiaoxia Yang Juhong Zhan Yanting Lin Ziwei Guo Zhicheng Liao Chaochao Lai Xiaomin Ren Bin Huang Xuejun Pan Faculty of Environmental Science and engineering Kunming University of Science and TechnologyKunming 650500China Yunnan Provincial Key lab of soil Carbon Sequestration and Pollution Control Kunming 650500China Research Institute for Environmental Innovation(Suzhou)Tsinghua Suzhou 215163China

Dissolved organic matter(DOM)and iron minerals widely existing in the natural aquatic environment can mediate the migration and transformation of organic ***,the mechanism of interaction between DOM and iron minerals in the microbial degradation of pollutants deserves further *** this study,the mechanism of 17 alphaethinylestradiol(EE2)biodegradation mediated by humic acid(HA)and three kinds of iron minerals(goethite,magnetite,and pyrite)was *** results found that HA and iron minerals significantly accelerated the biodegradation process of EE2,and the highest degradation efficiency of EE2(48%)was observed in the HA-mediated microbial system with pyrite under aerobic ***,it had been demonstrated that hydroxyl radicals(HO·)was the main active substance responsible for the microbial degradation of ***·is primarily generated through the reaction between hydrogen peroxide secreted by microorganisms and Fe(II),with aerobic conditions being more *** presence of iron minerals and HA could change the microbial communities in the EE2 biodegradation *** findings provide new information for exploring the migration and transformation of pollutants by microorganisms in iron-rich environments.

关键词： Dissolved organic matter Iron mineral 17 alpha-ethinylestradiol biodegradation

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Effects of microplastic polystyrene,simulated acid rain and arbuscular mycorrhizal fungi on Trifolium repens growth and soil microbial community composition

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Pedosphere 2024年第2期34卷 424-437页

作者： Wanlin LI Yan XIAO College of agro-grassland Science Nanjing Agricultural UniversityNanjing 210095China

Microplastic pollution is a global and ubiquitous environmental problem in the oceans as well as in the terrestrial *** examined the fate of microplastic polystyrene(MPS)beads in experimental soil in the presence and absence of symbiotic arbuscular mycorrhizal fungi(AMF)and simulated acid rain(SAR)to determine whether the combinations of these three factors altered the growth of white clover Trifolium *** found that MPS,SAR,or AMF added singly to soil did not alter *** growth or *** contrast,MPS and AMF together significantly reduced shoot biomass,while SAR and MPS together significantly reduced soil available phosphorus independent of AMF *** polystyrene,AMF,and SAR together significantly reduced soil NO_(3)^(-)-*** mycorrhizal fungi added singly also enriched the beneficial soil bacteria(genus Solirubrobacter),while MPS combined with AMF significantly enriched the potential plant pathogenic fungus *** mycorrhizal fungi inoculation with MPS increased the abundance of soil hydrocarbon degraders independent of the presence of *** addition,the abundance of soil nitrate reducers was increased by MPS,especially in the presence of AMF and ***,SAR alone increased the abundance of soil pathogens within the fungal community including antibiotic *** findings indicate that the coexistence of MPS,SAR,and AMF may exacerbate the adverse effects of MPS on soil and plant health.

关键词： acid deposition arbuscular mycorrhizal fungi symbiosis hydrocarbon degradation microbial alpha diversity microplastic pollution pathogen

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Passivation remediation of weakly alkaline Cd-contaminated soils using combined treatments of biochar and sepiolite

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Ecological Processes 2024年第1期13卷 40-52页

作者： Yuxin Zhang Shan Gao Hongtao Jia Tao Sun Shunan Zheng Shihang Wu Yuebing Sun Key laboratory of Original agroEnvironmental Pollution Prevention and Control Ministry of Agriculture and Rural Affairs (MARA)/Tianjin Key Laboratory of Agro-Environment and Agro-Product Safety Agro–Environmental Protection InstituteMARA College of Resources and Environment Sciences Xinjiang Agricultural University Rural Energy and Environment Agency Ministry of Agriculture and Rural Affairs

Background Cadmium(Cd) pollution in agricultural soils has become a priority environmental concern globally. A reasonable application of passivators is critical to address the problem. In this study, we examined the remediation effects of rice husk biochar(r BC) and sepiolite(Sep) as single and combined(r BC + Sep) treatments on Cd pollution in a weakly alkaline soil using three maize cultivars(Liyu 16, Zhengdan 958, and Sanbei 218) as test crops. We also explained the mechanisms involved in the remediation *** The pseudo-second-order kinetic equation and Langmuir model could well describe the adsorption process of r BC + Sep for Cd2+. Compared with the control treatment(CK), soil available Cd concentration decreased by 29.51–36.34% under r BC + Sep treatment(psoil available Cd concentration decreased and gradually changed from the exchangeable and carbonate binding forms to the Fe/Mn oxide and residual forms. The bioconcentration factors of Liyu 16(0.05–0.09) and Sanbei 218(0.05–0.09) were lower than those of Zhengdan 958(0.07–0.13). In addition, r BC +Sep treatment increased soil p H and soil electrical conductivity, but the differences were not significant(p> 0.05).Conclusions The application of 0.2% r BC + 0.5% Sep composite passivation material to weakly alkaline Cd-contaminated soil can effectively reduce the Cd concentration of soil and maize.

关键词： Cd Rice husk biochar Sepiolite Passivation restoration Weakly alkaline soil Maize

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Three-dimensional stress variation characteristics in deep hard rock of CJPL-Ⅱ project based on in-situ monitoring

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International Journal of Mining Science and Technology 2024年第2期34卷 179-195页

作者： Minzong Zheng Shaojun Li Zejie Feng Huaisheng Xu Yaxun Xiao State Key laboratory of Geomechanics and Geotechnical engineering Institute of Rock and Soil MechanicsChinese Academy of SciencesWuhan 430071China University of Chinese Academy of Sciences Beijing 100049China

In deep hard rock excavation, stress plays a pivotal role in inducing stress-controlled failure. While the impact of excavation-induced stress disturbance on rock failure and tunnel stability has undergone comprehensive examination through laboratory tests and numerical simulations, its validation through insitu stress tests remains unexplored. This study analyzes the three-dimensional stress changes in the surrounding rock at various depths, monitored during the excavation of B2 lab in China Jinping Underground laboratory Phase Ⅱ(CJPL-Ⅱ). The investigation delves into the three-dimensional stress variation characteristics in deep hard rock, encompassing stress components and principal stress. The results indicate changes in both the magnitude and direction of the principal stress during tunnel excavation. To quantitatively describe the degree of stress disturbance, a series of stress evaluation indexes are established based on the distances between stress tensors, including the stress disturbance index(SDI), the principal stress magnitude disturbance index(SDIm), and the principal stress direction disturbance index(SDId). The SDI indicates the greatest stress disturbance in the surrounding rock is 4.5 m from the tunnel wall in B2 lab. SDIm shows that the principal stress magnitude disturbance peaks at2.5 m from the tunnel wall. SDId reveals that the largest change in principal stress direction does not necessarily occur near the tunnel wall but at a specific depth from it. The established relationship between SDI and the depth of the excavation damaged zone(EDZ) can serve as a criterion for determining the depth of the EDZ in deep hard rock engineering. Additionally, it provides a reference for future construction and support considerations.

关键词： Disturbance stress Tensor distance Stress disturbance index Principal stress direction Underground research laboratory

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