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Frontiers of Environmental Science & Engineering 2024年第7期18卷 141-156页

作者： Miao He Guijian liu Xiaodan Shi lei Wu Qiang Chen CAS Key Laboratory of Crust-Mantle Materials and Environment School of Earth and Space SciencesUniversity of Science and Technology of ChinaHefei 230026China Anhui Academy of Environmental Sciences Hefei 230022China School of Resources and Environmental Engineering Hefei University of TechnologyHefei 230009China

Fish are important food sources for humans,and the availability of appropriate amount of trace elements(TEs)plays a crucial role in fish ***,due to large volumes of sewage discharge,high levels of certain elements are present in aquatic environments,and these elements accumulate in fish and potentially affect human *** this study,the distribution and bioaccumulation capacity of trace elements in six dominant fish species from Chaohu Lake(China)were *** results showed that the bioaccumulation capacity of fish for Zn was greater than other *** the source of the TEs in the fish were explored along with the concentration of the TEs in the aquatic environment,which indicated that TEs in fish were mainly obtained through ingestion and indirectly affected by the industrial activities in the ***,stable carbon and nitrogen isotopes were used to classify the trophic levels and explore the biological magnification of TEs of the *** was found that Sb and Sr showed biomagnification with the increase of trophic level of *** on the above analyses,the environmental biogeochemical cycle model of TEs in the lake was distinguished and established,which can offer valuable insights for sustainable fishery management in the downstream Yangtze River Delta ecosystem.

关键词： Trophic level Bioaccumulation Risk assessment Trace elements

Physics-data coupling-driven method to predict the penetration depth into concrete targets

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Theoretical & Applied Mechanics Letters 2024年第3期14卷 184-192页

作者： Shuai Qin Hao liu Jianhui Wang Qiang Zhao lei Zhang Institute of Defense Engineering AMSLuoyang 471000China Harbin Engineering University Harbin 150001China

The projectile penetration process into concrete target is a nonlinear complex *** the increase ofexperiment data,the data-driven paradigm has exhibited a new feasible method to solve such complex ***,due to poor quality of experimental data,the traditional machine learning(ML)methods,whichare driven only by experimental data,have poor generalization capabilities and limited prediction ***,this study intends to exhibit a ML method fusing the prior knowledge with experiment *** newML method can constrain the fitting to experimental data,improve the generalization ability and the predic-tion *** results show that integrating domain prior knowledge can effectively improve theperformance of the prediction model for penetration depth into concrete targets.

关键词： Penetration into concrete Artificial neural networks Prior knowledge fusion Prediction model

Trace Element Mobility in Subducted Marble and Associated Eclogite:Constraints from UHP Rocks in the Shuanghe Area,Central-East China

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Journal of Earth Science 2024年第1期35卷 1-15页

作者： Xingao Hou Zhiqiang Yu Shefa Chen lei liu Yilin Xiao Key Laboratory of Metallogenic Prediction of Nonferrous Metals and Geological Environment Monitoring Ministry of EducationSchool of Geosciences and Info-PhysicsCentral South UniversityChangsha 410083China Key Laboratory of Mineralogy and Metallogeny Guangzhou Institute of GeochemistryChinese Academy of SciencesGuangzhou 510640China CAS Key Laboratory of Crust-Mantle Materials and Environments School of Earth and Space SciencesUniversity of Science and Technology of ChinaHefei 230026China

In order to decipher element mobility in UHP meta-sedimentary rocks in the continental subduction zone,major and trace element compositions are investigated for a continuous profile from a representative UHP region in the Dabie *** the lithologic contact zone,contents of K,Ca,LREE,and LILE exhibit varying degrees of downward trends in both marble and eclogite toward the contact zone,indicating that marble and their associated eclogite can release a large amount of K,Ca,and a small number of LILEs and *** is the main Ti phase in both marble and *** rims around rutile can occasionally be seen in *** of Ti and HFSE exhibit a well-coupled relation among marble and eclogite,indicating that substantial Ti and HFSEs were migrated from eclogite to marble,in accord with the capacity of a melt *** and titanites in marble exhibit a relatively limited variation in Nb/Ta ratios(12.9-16.2),similar to those of titanites in eclogite(14.2-16.7),which demonstrates that rutiles and titanites in marble were sourced from eclogite because of short-distance migrations of Ti and *** to the P-T path and the temperature and pressure conditions of the peak metamorphism reported by previous studies,the eclogite associated with marble may not form supercritical fluids in the subduction zone because of the addition of carbonate minerals.

关键词： UHP metamorphism eclogite marble element migration fluid actions geochemistry

Evolution of molecular structure of TATB under shock loading from transient Raman spectroscopic technique

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Defence Technology（防务技术） 2024年第3期33卷 613-620页

作者： Hongliang Kang Xue Yang Wenshuo Yuan lei Yang Xinghan Li Fusheng liu Zhengtang liu Qijun liu Bond and Band Engineering Group School of Physical Science and TechnologySouthwest Jiaotong UniversityChengdu 610031China State Key Laboratory of Solidification Processing Northwestern Polytechnical UniversityXi'an 710072China

By combination of the transient Raman spectroscopic measurement and the density functional theoretical calculations,the structural evolution and stability of TATB under shock compression was *** to the improvement in synchronization control between two-stage light gas gun and the transient Raman spectra acquisition,as well as the sample preparation,the Raman peak of the N-O mode of TATB was firstly observed under shock pressure up to 13.6 GPa,noticeably higher than the upper limit of 8.5 GPa reported in available *** taking into account of the continuous shift of the main peak and other observed Raman peaks,we did not distinguish any structural transition or any new ***,both the present Raman spectra and the time-resolved radiation of TATB during shock loading showed that TATB exhibits higher chemical stability than previous *** reveal the detailed structural response and evolution of TATB under compression,the density functional theoretical calculations were conducted,and it was found that the pressure make N-O bond lengths shorter,nitro bond angles larger,and intermolecular and intra-molecular hydrogen bond interactions *** observed red shift of Raman peak was ascribed to the abnormal enhancement of H-bound effect on the scissor vibration mode of the nitro group.

关键词： TATB Raman spectra Structural evolution Shock loading

Accelerating Factor Xa inhibitor discovery with a de novo drug design pipeline

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Chinese Journal of Chemical Engineering 2024年第8期72卷 85-94页

作者： Yujing Zhao Qilei liu Jian Du Qingwei Meng Liang Sun lei Zhang State Key Laboratory of Fine Chemicals Frontiers Science Center for Smart Materials Oriented Chemical EngineeringInstitute of Chemical Process Systems EngineeringSchool of Chemical EngineeringDalian University of TechnologyDalian 116024China Ningbo Institute of Dalian University of Technology Ningbo 315016China Shenzhen Shuli Tech Co. LtdShenzhen 518126China Department of Physics City University of Hong KongTat Chee AvenueKowloonHong Kong SARChina

Small-molecule drugs are essential for maintaining human health. The objective of this study is to identify a molecule that can inhibit the Factor Xa protein and be easily procured. An optimization-based de novo drug design framework, Drug CAMD, that integrates a deep learning model with a mixed-integer nonlinear programming model is used for designing drug candidates. Within this framework, a virtual chemical library is specifically tailored to inhibit Factor Xa. To further filter and narrow down the lead compounds from the designed compounds, comprehensive approaches involving molecular docking,binding pose metadynamics(BPMD), binding free energy calculations, and enzyme activity inhibition analysis are utilized. To maximize efficiency in terms of time and resources, molecules for in vitro activity testing are initially selected from commercially available portions of customized virtual chemical libraries. In vitro studies assessing inhibitor activities have confirmed that the compound EN300-331859shows potential Factor Xa inhibition, with an IC_(50)value of 34.57 μmol·L^(-1). Through in silico molecular docking and BPMD, the most plausible binding pose for the EN300-331859-Factor Xa complex are identified. The estimated binding free energy values correlate well with the results obtained from biological assays. Consequently, EN300-331859 is identified as a novel and effective sub-micromolar inhibitor of Factor Xa.

关键词： Chemical product design Mathematical programming method Deep learning Binding affinity Factor Xa inhibitor

Cobalt-nitrogen co-doped porous carbon sphere as highly efficient catalyst for liquid-phase cyclohexane oxidation with molecular oxygen and the active sites investigation

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Frontiers of Chemical Science and Engineering 2024年第3期18卷 101-112页

作者： lei Chen Yuan Sun Jinshan Chi Wei Xiong Pingle liu Fang Hao College of Chemical Engineering National&Local United Engineering Research Centre for Chemical Process Simulation and IntensificationXiangtan UniversityXiangtan411105China

The selective oxidation of cyclohexane to cyclohexanone and cyclohexanol(KA oil)is a challenging issue in the chemical *** present the industrial conversion of cyclohexane to cyclohexanone and cyclohexanol is normally controlled at less than 5%***,the development of highly active and stable catalysts for the aerobic oxidation of cyclohexane is necessary to overcome this low-efficiency ***,we have developed a cobalt-nitrogen co-doped porous sphere catalyst,Co-NC-x(x is the Zn/Co molar ratio,where x=0,0.5,1,2,and 4)by pyrolyzing resorcinol-formaldehyde resin *** achieved 88.28%cyclohexanone and cyclohexanol selectivity and a cyclohexane conversion of 8.88%under *** results showed that the introduction of zinc effectively alleviated the aggregation of Co nanoparticles and optimized the structural properties of the *** addition,Co0 and pyridinic-N are proposed to be the possible active species,and their proportion efficiently increased in the presence of Zn^(2+)*** this study,we developed a novel strategy to design highly active catalysts for cyclohexane oxidation.

关键词： KA oil production cyclohexane selective oxidation cobalt-nitrogen co-doped porous carbon spheres metal-organic framework

Hollow Metal-Organic Framework/MXene/Nanocellulose Composite Films for Giga/Terahertz Electromagnetic Shielding and Photothermal Conversion

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Nano-Micro Letters 2024年第9期16卷 161-179页

作者： Tian Mai lei Chen Pei‑Lin Wang Qi liu Ming‑Guo Ma Research Center of Biomass Clean Utilization MOE Engineering Research Center of Forestry Biomass Materials and BioenergyBeijing Key Laboratory of Lignocellulosic ChemistryCollege of Materials Science and TechnologyBeijing Forestry UniversityBeijing 100083People’s Republic of China State Silica-Based Materials Laboratory of Anhui Province Bengbu 233000People’s Republic of China

With the continuous advancement of communication technology,the escalating demand for electromagnetic shielding interference(EMI)materials with multifunctional and wideband EMI performance has become *** the electrical and magnetic components and designing the EMI material structure have attracted extensive interest,but remain a huge ***,we reported the alternating electromagnetic structure composite films composed of hollow metal-organic frameworks/layered MXene/nanocellulose(HMN)by alternating vacuum-assisted filtration *** HMN composite films exhibit excellent EMI shielding effectiveness performance in the GHz frequency(66.8 dB at Kaband)and THz frequency(114.6 dB at 0.1-4.0 THz).Besides,the HMN composite films also exhibit a high reflection loss of 39.7 dB at 0.7 THz with an effective absorption bandwidth up to 2.1 ***,HMN composite films show remarkable photothermal conversion performance,which can reach 104.6℃under 2.0 Sun and 235.4℃under 0.8 W cm^(−2),*** unique micro-and macrostructural design structures will absorb more incident electromagnetic waves via interfacial polarization/multiple scattering and produce more heat energy via the local surface plasmon resonance *** features make the HMN composite film a promising candidate for advanced EMI devices for future 6G communication and the protection of electronic equipment in cold environments.

关键词： Metal-organic frameworks MXene Nanocellulose Electromagnetic shielding Photothermal conversion

A clean disposal method of carbide slag with carbon emission reduction:Used as a flux for iron ore sintering Author links open overlay panel

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Particuology 2024年第8期91卷 303-314页

作者： Hanxiao Meng Jiankang Wang Xiang liu Kelang Jin lei Zhang Hao Zhou State Key Laboratory of Clean Energy Utilization Institute for Thermal Power EngineeringZhejiang UniversityHangzhou310027China

Limestone or quicklime is a necessary flux in the iron ore sintering *** production and application process will cause CO_(2) emissions and various environmental pollution,but this has not attracted enough *** slag(CS)is a calcium-rich solid waste produced in acetylene production,the harmless disposal of which is still incomplete,resulting in soil and groundwater *** study investigated the granulation characteristics and sintering performance of the sintering mixture with different proportions of *** results show that replacing limestone with an appropriate proportion of CS is promising and beneficial to the formation of high-quality bonding *** CS accounts for 75%of the total mass of CS and limestone,the tumbler index increases by 8.10%and the comprehensive index decreases only from 100 to 96.16,which is within the acceptable *** application of CS in iron ore sintering can achieve a clean disposal of it and a considerable carbon emission reduction,as the main component of which is Ca(OH)_(2).

关键词： Ironore sintering Carbide slag Flux Carbon emission Comprehensive index

Fast spreading of surface ozone in both temporal and spatial scale in Pearl River Delta

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Journal of Environmental Sciences 2024年第3期137卷 540-552页

作者： Tianhui Cao Haichao Wang lei Li Xiao Lu Yiming liu Shaojia Fan School of Atmospheric Sciences Sun Yat-sen University and Southern Marine Science and Engineering Guangdong Laboratory(Zhuhai)Zhuhai 519082China Guangdong Provincial Observation and Research Station for Climate Environment and Air Quality Change in the Pearl River Estuary Key Laboratory of Tropical Atmosphere-Ocean SystemMinistry of EducationZhuhai 519082China

Surface ozone(O_(3))is a major air pollutant and draw increasing attention in the Pearl River Delta(PRD),***,we characterize the spatial-temporal variability of ozone based on a dataset obtained from 57 national monitoring sites during *** results show that:(1)the seasonal difference of ozone distribution in the inland and coastal areas was significant,which was largely affected by the wind pattern reversals related to the East Asian monsoon,and local ozone production and destruction;(2)the daily maximum 8hr average(MDA8 O_(3))showed an overall upward trend by 1.11 ppbv/*** the trends in the nine cities varied differently by ranging from-0.12 to 2.51 ppbv/*** hot spots of ozone were spreading to southwestern areas from the central areas since *** ozone is becoming a year-round air pollution problem with the pollution season extending to winter and spring in PRD region.(3)at the central and southwestern PRD cities,the percentage of exceedance days from the continuous type(defined as≥3 days)was ***,the ozone concentration of continuous type was much higher than that of scattered exceedance type(<3 days).In addition,although the occurrence of continuous type starts to decline since2017,the total number of exceedance days during the continuous type is *** results indicate that it is more difficult to eliminate the continuous exceedance than the scatter pollution days and highlight the great challenge in mitigation of O_(3)pollution in these cities.

关键词： Surface ozone pollution Ozone trend Spatial and temporal variability Pearl River Delta Pollution mitigation

Research progress and future prospects in the service security of key blast furnace equipment

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International Journal of Minerals,Metallurgy and Materials 2024年第10期31卷 2121-2135页

作者： Yanxiang liu Kexin Jiao Jianliang Zhang Cui Wang lei Zhang Xiaoyue Fan School of Metallurgical and Ecological Engineering University of Science and Technology BeijingBeijing 100083China Research Institute of Macro-Safety Science University of Science and Technology BeijingBeijing 100083China

The safety and longevity of key blast furnace(BF)equipment determine the stable and low-carbon production of *** pa-per presents an analysis of the heat transfer characteristics of these components and the uneven distribution of cooling water in parallel pipes based on hydrodynamic principles,discusses the feasible methods for the improvement of BF cooling intensity,and reviews the pre-paration process,performance,and damage characteristics of three key equipment pieces:coolers,tuyeres,and hearth ***-thermoere,to attain better control of these critical components under high-temperature working conditions,we propose the application of optimized technologies,such as BF operation and maintenance technology,self-repair technology,and full-lifecycle management ***,we propose further researches on safety assessments and predictions for key BF equipment under new operating conditions.

关键词： blast furnace equipment service security blast furnace campaign self-repair