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

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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 concerns.Hydrolysis kinetics that is of importance for assessing environmental persistence of chemicals remain elusive for MPEs.Herein,kinetics of base-catalyzed and neutral hydrolysis for 18 MPEs with different leaving groups was investigated by density functional theory calculation.Results indicate that MPEs with leaving groups having p Kaof<10 prefer dissociative transition states.MPEs 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 parameters.It was found that p Kaof the leaving groups and electronegativity of the MPEs are key factors determining the hydrolysis kinetics.This 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

Nanoparticle Exsolution on Perovskite Oxides:Insights into Mechanism,Characteristics and Novel Strategies

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Nano-Micro Letters 2024年第2期16卷 312-346页

作者： Yo Han Kim Hyeongwon Jeong Bo‑Ram Won Hyejin Jeon Chan‑ho Park Dayoung Park Yeeun Kim Somi Lee Jae‑ha Myung department of Materials science and engineering Incheon National UniversityIncheon 22012Republic of Korea

Supported nanoparticles have attracted considerable attention as a promising catalyst for achieving unique properties in numerous applications,including fuel cells,chemical conversion,and batteries.Nanocatalysts demonstrate high activity by expanding the number of active sites,but they also intensify deactivation issues,such as agglomeration and poisoning,simultaneously.Exsolution for bottomup synthesis of supported nanoparticles has emerged as a breakthrough technique to overcome limitations associated with conventional nanomaterials.Nanoparticles are uniformly exsolved from perovskite oxide supports and socketed into the oxide support by a one-step reduction process.Their uniformity and stability,resulting from the socketed structure,play a crucial role in the development of novel nanocatalysts.Recently,tremendous research efforts have been dedicated to further controlling exsolution particles.To effectively address exsolution at a more precise level,understanding the underlying mechanism is essential.This review presents a comprehensive overview of the exsolution mechanism,with a focus on its driving force,processes,properties,and synergetic strategies,as well as new pathways for optimizing nanocatalysts in diverse applications.

关键词： Supported nanoparticle Exsolution In situ growth Mechanism Perovskite oxide Catalyst

Cybersecurity Landscape on Remote State Estimation:A Comprehensive Review

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IEEE/CAA Journal of Automatica Sinica 2024年第4期11卷 851-865页

作者： Jing Zhou Jun Shang Tongwen Chen the department of Electrical and Computer engineering University of AlbertaEdmonton AB T6G 1H9Canada the department of control science and engineering and Shanghai Research Institute for Intelligent Autonomous Systems Tongji UniversityShanghai 200092China

Cyber-physical systems(CPSs)have emerged as an essential area of research in the last decade,providing a new paradigm for the integration of computational and physical units in modern control systems.Remote state estimation(RSE)is an indispensable functional module of CPSs.Recently,it has been demonstrated that malicious agents can manipulate data packets transmitted through unreliable channels of RSE,leading to severe estimation performance degradation.This paper aims to present an overview of recent advances in cyber-attacks and defensive countermeasures,with a specific focus on integrity attacks against RSE.Firstly,two representative frameworks for the synthesis of optimal deception attacks with various performance metrics and stealthiness constraints are discussed,which provide a deeper insight into the vulnerabilities of RSE.Secondly,a detailed review of typical attack detection and resilient estimation algorithms is included,illustrating the latest defensive measures safeguarding RSE from adversaries.Thirdly,some prevalent attacks impairing the confidentiality and data availability of RSE are examined from both attackers'and defenders'perspectives.Finally,several challenges and open problems are presented to inspire further exploration and future research in this field.

关键词： Cyber-attacks Kalman filtering remote state estimation unreliable transmission channels

Theoretical insights of the pharmaceutical compound fluoxetine in water:Role in direct photolysis and indirect photolysis by free radicals

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Journal of Environmental sciences 2024年第8期142卷 269-278页

作者： Ying Lu Se Wang Yifan Shen School of Environmental science and engineering Collaborative Innovation Center of Atmospheric Environment and Equipment TechnologyJiangsu Key Laboratory of Atmospheric Environment Monitoring and Pollution ControlNanjing University of Information Science and TechnologyNanjing 210044China

The frequent detection of pharmaceutical compounds in the environment has led to a growing awareness,which may pose a major threat to the aquatic environment.In this study,photodegradation(direct and indirect photolysis)of two different dissociation states of fluoxetine(FLU)was investigated in water,mainly including the determination of photolytic transition states and products,and the mechanisms of indirect photodegradation with·OH,CO_(3)^(*-)and NO_(3)^(*).The main direct photolysis pathways are defluorination and C–C bond cleavage.In addition,the indirect photodegradation of FLU in water is mainly through the reactions with·OH and NO_(3)^(*),and the photodegradation reaction with CO_(3)^(*-)is relatively difficult to occur in the water environment.Our results provide a theoretical basis for understanding the phototransformation process of FLU in the water environment and assessing its potential risk.

关键词： Fluoxetine Photochemical mechanism Direct photolysis Free radical reaction DFT

Flow characterization of macroporous W-4.8 vol.%ZrO2 alloy during hot deformation with improved constitutive equation and processing maps

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Tungsten 2024年第3期6卷 610-620页

作者： Jia-Hao Ye Liu-Jie Xu Ji-Kang Hu School of Materials science and engineering Henan University of Science and Technology National Joint engineering Research Center for Abrasion control and Molding of Metal Materials Henan University of Science and Technology

In this work,isothermal compression experiments of macroporous W-4.8 vol.%ZrO2（W-4.8ZrO2） at 1300-1600℃ and strain rate of 0.005-1 s-1were carried out on a Gleeble-1500D thermo-mechanical simulator.The dynamic recovery of W-4.8ZrO2is the main "softening" mechanism.On the basis of Arrhenius model,the initial constitutive equation is established by exploring the influence of temperature,strain rate and rheological stress.Based on Arrhenius model,the relationship between flow stress,strain rate and deformation temperature is established.Considering the influence of strain,the improved constitutive equation and the law of material constant changing with the strain are obtained.After that,the hot processing maps were drawn on the basis of the dynamic material model,which is used to analyze the instability mechanism of the W-4.8ZrO2,and determine the appropriate hot working process parameters(temperature:1350-1450℃,strain rate:0.1-1 s-1).

关键词： Tungsten alloy Flow characteristics Constitutive equation Hot processing maps

Weakly Polarized Organic Cation-Modified Hydrated Vanadium Oxides for High-Energy Efficiency Aqueous Zinc-Ion Batteries

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Nano-Micro Letters 2024年第7期16卷 169-186页

作者： Xiaoxiao Jia Chaofeng Liu Zhi Wang Di Huang Guozhong Cao department of Materials science and engineering University of WashingtonSeattleWA 98195USA School of Materials science and engineering Tongji UniversityShanghai 201804People’s Republic of China

Vanadium oxides,par-ticularly hydrated forms like V_(2)O_(5)·nH_(2)O(VOH),stand out as promising cathode candidates for aqueous zinc ion batteries due to their adjustable layered structure,unique electronic characteristics,and high theoretical capacities.However,challenges such as vanadium dissolution,sluggish Zn^(2+)diffusion kinetics,and low operating voltage still hinder their direct application.In this study,we present a novel vanadium oxide([C_(6)H_(6)N(CH_(3))_(3)]_(1.08)V_(8)O_(20)·0.06H_(2)O,TMPA-VOH),developed by pre-inserting trimethylphenylammonium(TMPA+)cations into VOH.The incorporation of weakly polarized organic cations capitalizes on both ionic pre-intercalation and molecular pre-intercalation effects,resulting in a phase and morphology transition,an expansion of the interlayer distance,extrusion of weakly bonded interlayer water,and a substantial increase in V^(4+)content.These modifications synergistically reduce the electrostatic interactions between Zn^(2+)and the V-O lattice,enhancing structural stability and reaction kinetics during cycling.As a result,TMPA-VOH achieves an elevated open circuit voltage and operation voltage,exhibits a large specific capacity(451 mAh g^(-1)at 0.1 A g^(-1))coupled with high energy efficiency(89%),the significantly-reduced battery polarization,and outstanding rate capability and cycling stability.The concept introduced in this study holds great promise for the development of high-performance oxide-based energy storage materials.

关键词： Zinc-ion battery Vanadium oxide V_(2)O_(5)·nH_(2)O Pre-intercalation Interlayer engineering

A Symmetric-Actuating Linear Piezoceramic Ultrasonic Motor Capable of Producing a Scissoring Effect

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Research 2024年第1期2023卷 571-581页

作者： Zhanmiao Li Xingyu Yi Rongqi Zhu Zhonghui Yu Xiaoting Yuan MohammadJavad PourhosseiniAsl Shuxiang Dong School of Materials science and engineering Peking UniversityBeijing 100871China College of Mechatronics and control engineering and Institute for Advanced StudyShenzhen UniversityShenzhen 518051China

Conventionally,to produce a linear motion,one motor’s stator is employed to drive one runner moving forward or backward.So far,there is almost no report of one electromechanical motor or piezoelectric ultrasonic motor that can directly generate two symmetrical linear motions,while this function is desired for precise scissoring and grasping in the minimally invasive surgery field.Herein,we report a brandnew symmetric-actuating linear piezoceramic ultrasonic motor capable of generating symmetrical linear motions of two outputs directly without additional mechanical transmission mechanisms.The key component of the motor is an(2×3)arrayed piezoceramic bar stator operating in the coupled resonant mode of the first longitudinal(L_(1))and third bending(B_(3))modes,leading to symmetric elliptical vibration trajectories at its two ends.A pair of microsurgical scissors is used as the end-effector,demonstrating a very promising future for high-precision microsurgical operations.

关键词： field symmetric backward

Dynamic coupling of ferrihydrite transformation and associated arsenic desorption/redistribution mediated by sulfate-reducing bacteria

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Journal of Environmental sciences 2024年第1期135卷 39-50页

作者： Wenjing Zhou Huiyan Zhu Shiwen Hu Bowei Zhang Kun Gao Zhi Dang Chongxuan Liu State Environmental Protection Key Laboratory of Integrated Surface Water-Groundwater Pollution control School of Environmental Science and EngineeringSouthern University of Science and TechnologyShenzhen 518055China The Key Lab of Pollution control and Ecosystem Restoration in Industry Clusters Ministry of EducationSouth China University of TechnologyGuangzhou 510006China

Sulfate-reducing bacteria play an important role in the geochemistry of iron(oxyhydr)oxide and arsenic(As)in natural environments;however,the associated reaction processes are yet to be fully understood.In this study,batch experiments coupled with geochemical,spectroscopic,microscopic,and thermodynamic analyses were conducted to investigate the dynamic coupling of ferrihydrite transformation and the associated As desorption/redistribution mediated by Desulfovibrio vulgaris(D.vulgaris).The results indicated that D.vulgaris could induce ferrihydrite transformation via S^(2-)-driven and direct reduction processes.In the absence of SO_(4)^(2-),D.vulgaris directly reduced ferrihydrite,and As desorption and re-sorption occurred simultaneously during the partial transformation of ferrihydrite to magnetite.The increase in SO_(4)^(2-)loading promoted the S^(2-)-driven reduction of ferrihydrite and accelerated the subsequent mineralogical transformation.In the low and medium SO_(4)^(2-)treatments,ferrihydrite was completely transformed to a mixture of magnetite and mackinawite,which increased the fraction of As in the residual phase and stabilized As.In the high SO_(4)^(2-)treatment,although the replacement of ferrihydrite by only mackinawite also increased the fraction of As in the residual phase,22.1%of the total As was released into the solution due to the poor adsorption affinity of As to mackinawite and the conversion of As^(5+)to As^(3+).The mechanisms of ferrihydrite reduction,mineralogy transformation,and As mobilization and redistribution mediated by sulfate-reducing bacteria are closely related to the surrounding SO_(4)^(2-)loadings.These results advance our understanding of the biogeochemical behavior of Fe,S,and As,and are helpful for the risk assessment and remediation of As contamination.

关键词： Sulfate-reducing bacteria Arsenic Ferrihydrite Transformation Redistribution

Cobalt doping amount determines dominant reactive species in peroxymonosulfate activation via porous carbon catalysts co-doped by cobalt and nitrogen

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Journal of Environmental sciences 2024年第4期138卷 212-226页

作者： Xiang Li Limeng Wu Aiqin Zhang Shaohua Wu Yan Lin Chunping Yang Key Laboratory of Jiangxi Province for Persistent Pollutants control and Resources Recycle Nanchang Hangkong UniversityNanchang 330063China Academy of Environmental and Resource sciences School of Environmental Science and EngineeringGuangdong University of Petrochemical TechnologyMaoming 525000China College of Environmental science and engineering Hunan University and Key Laboratory of Environmental Biology and Pollution Control(Hunan University)Ministry of EducationChangsha 410082China

Switching the reaction routes in peroxymonosulfate(PMS)-based advanced oxidation processes have attracted much attention but remain challenging.Herein,a series of Co-N/C catalysts with different compositions and structures were prepared by using bimetallic zeolitic imidazolate frameworks based on ZIF-8 and ZIF-67(x Zn/Co-ZIFs).Results show that Co doping amount could mediate the transformation of the activation pathway of PMS over CoN/C.When Co doping amount was less than 10%,the constructed x Co-N/C/PMS system(x≤10%)was singlet oxygen-dominated reaction;however further increasing Co doping amount would lead to the generation and coexistence of sulfate radicals and high-valent cobalt,besides singlet oxygen.Furthermore,the nitrogen-coordinated Co(Co-NX)sites could serve as main catalytically active sites to generate singlet oxygen.While excess Co doping amount caused the formation of Co nanoparticles from which leached Co ions were responsible for the generation of sulfate radicals and high-valent cobalt.Compared to undoped N/C,Co doping could significantly enhance the catalytic performance.The 0.5%Co-N/C could achieve the optimum degradation(0.488 min^(-1))and mineralization abilities(78.4%)of sulfamethoxazole among the investigated Co-N/C catalysts,which was superior to most of previously reported catalysts.In addition,the application prospects of the two systems in different environmental scenarios(pH,inorganic anions and natural organic matter)were assessed and showed different degradation behaviors.This study provides a strategy to regulate the reactive species in PMS-based advanced oxidation process.

关键词： Peroxymonosulfate Sulfate radical Singlet oxygen Cobalt Zeolitic imidazolate framework Advanced oxidation process