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Effect of Vacancy Defects on the Properties of CoS_(2) and FeS_(2)

Journal of Wuhan University of Technology(Materials Science) 2024年第3期39卷 627-638页

作者：冯中营 ZHANG Jianmin WANG Xiaowei YANG Wenjin JING Yinlan YANG Yan Department of Science Taiyuan Institute of TechnologyTaiyuan 030008China Computational Physics research center Taiyuan In-stitute of TechnologyTaiyuan 030008China College of Physics and Information Technology Shaanxi Normal UniversityXi’an 710119China Collaborative Innovation center of Extreme Optics Shanxi UniversityTaiyuan 030006China Department of Physics College of ScienceNorth University of ChinaTaiyuan 030051China

In order to explore the effect of vacancy defects on the structural,electronic,magnetic and optical properties of CoS_(2) and FeS_(2),first-principles calculation method was used to investigate the *** calculated results of materials without vacancy are consistent with those reported in the literatures,while the results of materials with vacancy defect were different from those of literatures due to the difference vacancy *** Co vacancy defect hardly changes the half-metallic characteristic of CoS_(2).The Fe vacancy defect changes FeS_(2) from semiconductor to half-metal,and the bottom of the spin-down conduction band changes from the p orbital state of S to the d(t_(2g))orbital state of Fe,while the top of the valence band remains the d orbital d(eg)state of *** half-metallic Co vacancy defects of CoS_(2) and Fe vacancy defects of FeS_(2) are expected to be used in spintronic devices.S vacancy defects make both CoS_(2) and FeS_(2) *** the Co and S vacancy defects lead to the decrease of the magnetic moment of CoS_(2),while both the Fe and S vacancy defects lead to the obvious magnetic property of FeS_(2).Vacancy defects enhance the absorption coefficient of infrared band and long band of visible light obviously,and produce obvious red shift phenomenon,which is expected to be used in photoelectric devices.

关键词： cobalt disulfide iron disulfide vacancy defect fist principles

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The noise spectral characteristics and noise reduction schemes of screw air-source heat pump:A case study

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Building Simulation 2024年第1期17卷 53-70页

作者： Dongsheng Liu Yaohan Feng Jikang Jia Pengfei Si Ya Feng china Southwest Architecture Design and research Institute Co.Ltd. Chengdu 610041China CSCEC Green Construction Engineering research center Chengdu 610041China

The screw air-source heat pump can cause incessant high noise levels during operation,which might hinder adoption of this energy-efficient heat ***,acoustic measurements and comparison testing were performed in this *** measurements revealed that the compressor is the main noise source of the heat pump,and it shows a multipeak frequency distribution and a wide frequency spectrum under different work conditions,with multiple peaks at 63,250,and 1000 ***,a compressor sound insulation cover with broadband absorption was proposed,and it was experimentally proven that the insulation cover can reduce the maximum sound pressure level of one unit from 89.8 dBA to 79.1 ***,we proposed several noise reduction strategies and compared their noise reduction effects using computer *** results showed that the noise problem can be effectively improved through the rational design of the sound barrier and the layout and opening options of heat *** distance between the sound barrier and heat pump and the sound attenuation due to diffraction ALa exhibit a U-shaped *** buildings of different heights,the optimal heights of noise barrier are *** 5.5-meter is the optimal height of the sound barrier for single-story *** conclusions can be applied to other building projects for heat pump noise reduction.

关键词： acoustic simulation broadband noise noise reduction air-source heat pump sound barrier

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Recent advances and perspectives of zinc metal-free anodes for zinc ion batteries

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International Journal of Minerals,Metallurgy and Materials 2024年第1期31卷 33-47页

作者： Jiabing Miao Yingxiao Du Ruotong Li Zekun Zhang Ningning Zhao Lei Dai Ling Wang Zhangxing He Science and Technology Innovation center of Circular Economy Ha’erwusu Open-Pit Coal MineChina Shenhua Energy Co.Ltd.Ordos 010300China research center of Comprehensive Utilization of Coal Associated Resources National Energy GroupOrdos 010300China School of Chemical Engineering North China University of Science and TechnologyTangshan 063009China

Zinc-ion batteries(ZIBs) are recognized as potential energy storage devices due to their advantages of low cost, high energy density, and environmental friendliness. However, zinc anodes are subject to unavoidable zinc dendrites, passivation, corrosion, and hydrogen evolution reactions during the charging and discharging of batteries, becoming obstacles to the practical application of ZIBs. Appropriate zinc metal-free anodes provide a higher working potential than metallic zinc anodes, effectively solving the problems of zinc dendrites, hydrogen evolution, and side reactions during the operation of metallic zinc anodes. The improvement in the safety and cycle life of batteries creates conditions for further commercialization of ZIBs. Therefore, this work systematically introduces the research progress of zinc metal-free anodes in “rocking chair” ZIBs. Zinc metal-free anodes are mainly discussed in four categories: transition metal oxides,transition metal sulfides, MXene(two dimensional transition metal carbide) composites, and organic compounds, with discussions on their properties and zinc storage mechanisms. Finally, the outlook for the development of zinc metal-free anodes is proposed. This paper is expected to provide a reference for the further promotion of commercial rechargeable ZIBs.

关键词： zinc ion batteries anode zinc metal-free anode recent advances perspectives

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Toward a fundamental understanding of the heterogeneous multiphysics behaviors of silicon monoxide/graphite composite anodes

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Carbon Energy 2024年第1期6卷 142-158页

作者： Xiang Gao Suli Li Jiachen Xue Dianyang Hu Jun Xu Department of Mechanical Engineering and Engineering Science University of North Carolina at CharlotteCharlotteNorth CarolinaUSA Vehicle Energy and Safety Laboratory(VESL) Battery ComplexityAutonomous Vehicleand Electrification(BATT CAVE)Research CenterUniversity of North Carolina at CharlotteCharlotteNorth CarolinaUSA Zhuhai CosMX Battery Co.Ltd. ZhuhaiGuangdongChina School of Data Science University of North Carolina at CharlotteCharlotteNorth CarolinaUSA

Silicon monoxide(SiO)(silicon[Si]mixed with silicon dioxide[SiO_(2)])/graphite(Gr)composite material is one of the most commercially promising anode materials for the next generation of high-energy-density lithium-ion *** major bottleneck for SiO/Gr composite anode is the poor cyclability arising from the stress/strain behaviors due to the mismatch between two heterogenous materials during the lithiation/delithiation *** date,a meticulous and quantitative understanding of the highly nonlinear coupling behaviors of such materials is still ***,an electro–chemo–mechanics-coupled detailed model containing particle geometries is *** underlying mechanism of the regulation between SiO and Gr components during electrochemical cycling is quantitatively *** discover that increasing the SiO weight percentage(wt%)reduces the utilization efficiency of the active materials at the same 1C rate charging and enhances the hindering effects of stress-driven flux on *** addition,the mechanical constraint demonstrates a balanced effect on the overall performance of cells and the local behaviors of *** study provides new insights into the fundamental interactions between SiO and Gr materials and advances the investigation methodology for the design and evaluation of next-generation high-energydensity batteries.

关键词： interactions lithium-ion batteries mechanical constraint multiphysics modeling Si-based anode

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Application of deep learning in iron ore sintering process:a review

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Journal of Iron and Steel research International 2024年第5期31卷 1033-1049页

作者： Yu-han Gong Chong-hao Wang Jie Li Muhammad Nasiruddin Mahyuddin Mohamad Tarmizi Abu Seman School of Electrical and Electronic Engineering Universiti Sains Malaysia14300 Nibong TebalPenangMalaysia College of Electrical Engineering North China University of Science and TechnologyTangshan 063210HebeiChina Technology Transfer center North China University of Science and TechnologyTangshan 063210HebeiChina School of Metallurgy and Energy North China University of Science and TechnologyTangshan 063210HebeiChina

In the wake of the era of big data,the techniques of deep learning have become an essential research direction in the machine learning field and are beginning to be applied in the steel *** sintering process is an extremely complex industrial *** the main process of the blast furnace ironmaking industry,it has great economic value and environmental protection significance for iron and steel *** is also one of the fields where deep learning is still in the exploration *** order to explore the application prospects of deep learning techniques in iron ore sintering,a comprehensive summary and conclusion of deep learning models for intelligent sintering were presented after reviewing the sintering process and deep learning models in a large number of research ***,the mechanisms and characteristics of parameters in sintering processes were introduced and analysed in detail,and then,the development of iron ore sintering simulation techniques was ***,deep learning techniques were introduced,including commonly used models of deep learning and their ***,the current status of applications of various types of deep learning models in sintering processes was elaborated in detail from the aspects of prediction,controlling,and optimisation of key *** speaking,deep learning models that could be more effectively implemented in more situations of the sintering and even steel industry chain will promote the intelligent development of the metallurgical industry.

关键词： Deep learning Sintering process Modelling Simulation technology Intelligent sintering

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Recent progress in functional modification and crosslinking of bioprosthetic heart valves

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Regenerative Biomaterials 2024年第1期3卷 1-16页

作者： Cheng Zheng Li Yang Yunbing Wang National Engineering research center for Biomaterials Sichuan UniversityChengdu 610064China

Valvular heart disease(VHD),clinically manifested as stenosis and regurgitation of native heart valve,is one of the most prevalent cardiovascular diseases with high *** valve replacement surgery has been recognized as golden standard for the treatment of *** to the clinical application of transcatheter heart valve replacement technic and the excellent hemodynamic performance of bioprosthetic heart valves(BHVs),implantation of BHVs has been increasing over recent years and gradually became the preferred choice for the treatment of ***,BHVs might fail within 10-15 years due to structural valvular degeneration(SVD),which was greatly associated with drawbacks of glutaraldehyde crosslinked BHVs,including cytotoxicity,calcification,component degradation,mechanical failure,thrombosis and immune *** prolong the service life of BHVs,much effort has been devoted to overcoming the drawbacks of BHVs and reducing the risk of *** this review,we summarized and analyzed the research and progress on:(i)modification strategies based on glutaraldehyde crosslinked BHVs and(ii)nonglutaraldehyde crosslinking strategies for BHVs.

关键词： bioprosthetic heart valves modification crosslinking anticalcification antithrombosis

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An impact sensitivity assessment method of spacecraft based on virtual exterior wall

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Defence Technology（防务技术） 2024年第1期31卷 142-157页

作者： Runqiang Chi Yuyan Liu Diqi Hu Baojun Pang Hypervelocity Impact research center Harbin Institute Of TechnologyHarbin150080China

The impact sensitivity assessment of spacecraft is to obtain the probability of spacecraft encountering the OD/M(orbital debris or meteoroid),which is a prerequisite for survivability assessment of on-orbit *** impact sensitivity assessment method of spacecraft based on virtual exterior wall was proposed to improve the computational *** method eliminates determination of the outermost surface elements of the spacecraft before generating the debris rays,which are assumed to originate from a non-concave virtual wall that completely wraps the *** Dist Mesh method was adopted for the generating of the virtual wall to ensure its mesh *** influences of the sizes,mesh densities,shapes of the virtual wall on the efficiency and accuracy were considered to obtain the best combination of the size and mesh density of the wall and *** results of this method were compared with those of S3DE(Survivability of Spacecraft in Space Debris Environment),BUMPER,MDPANTO,ESABASE2/Debris to verify the feasibility of the *** PCHIP(Piecewise Cubic Hermite Interpolating Polynomial)was used to fit the size *** relationship of the space debris to acquire the impact probability of OD/M with arbitrary size on the spacecraft.

关键词： Sensitivity OD/M Spacecraft Virtual exterior wall

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Cognitive impairment in cerebral small vessel disease induced by hypertension

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Neural Regeneration research 2024年第7期19卷 1454-1462页

作者： Weipeng Wei Denglei Ma Lin Li Lan Zhang Department of Pharmacy Xuanwu Hospital of Capital Medical UniversityBeijingChina Beijing Geriatric Medical research center Beijing Engineering Research Center for Nervous System DrugsNational Center for Neurological DisordersNational Clinical Research Center for Geriatric DiseasesBeijingChina

Hypertension is a primary risk factor for the progression of cognitive impairment caused by cerebral small vessel disease,the most common cerebrovascular *** r,the causal relationship between hypertension and cerebral small vessel disease remains *** has substantial negative impacts on brain health and is recognized as a risk factor for cerebrovascular *** hypertension and lifestyle factors are associated with risks for stro ke and dementia,and cerebral small vessel disease can cause dementia and *** is the main driver of cerebral small vessel disease,which changes the structure and function of cerebral vessels via various mechanisms and leads to lacunar infarction,leukoaraiosis,white matter lesions,and intracerebral hemorrhage,ultimately res ulting in cognitive decline and demonstrating that the brain is the to rget organ of *** review updates our understanding of the pathogenesis of hypertensioninduced cerebral small vessel disease and the res ulting changes in brain structure and function and declines in cognitive *** also discuss drugs to treat cerebral small vessel disease and cognitive impairment.

关键词： blood-brain barrier cerebral small vessel disease cognitive impairment dementia endothelial dysfunction enlarged perivascular space hypertension lacunar infarction neuroinflammation treatment white matter high signal intensity

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B-COPNA resin formation from ethylene tar light fractions:Process development and mechanical exploration by molecular simulation

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Chinese Journal of Chemical Engineering 2024年第6期70卷 118-129页

作者： Hongyan Shen Lingrui Cui Xingguo Wei Yuanqin Zhang Lian Cen Jun Xu Fahai Cao Engineering research center of Large Scale Reactor East China University of Science and TechnologyShanghai 200237China

An efficient utilization strategy of ethylene tar(ET),the main by-product of the ethylene cracking unit,is urgently required to meet demands for modern petrochemical *** the other hand,condensed polynuclear aromatic resin of moderate condensation degree(B-COPNA)is a widely used carbon material due to its superb processability,the production of which is,however,seriously limited by the high cost of raw *** such context,an interesting strategy was proposed in this study for producing B-COPNA resin using crosslinked light fractions of ethylene tar(ETLF,boiling point<260℃)facilitated by molecular simulation.1,4-Benzenedimethanol(PXG)was first selected as the crosslinking agent according to the findings of molecular *** effects of operating conditions,including reactions temperature,crosslinking agent,and catalyst content on the softening point and yield of B-COPNA resin products were then investigated to optimize the *** reaction mechanism of resin production was studied by analyzing the molecular structure and transition state of ETLF and crosslinking *** was shown that PXG exhibited a superior capacity of withdrawing electrons and a higher electrophilic reactivity than other crosslinking *** addition to the highest yield and greatest heat properties,PXG-prepared resin contained the most condensed *** corresponding optimized conditions of resin preparation were 180℃,1:1.9(PXG:ETLF),and 3%(mass)of catalyst content with a resin yield of 78.57%.It was the electrophilic substitution reaction that occurred between the ETLF and crosslinking agent molecules that were responsible for the resin formation,according to the experimental characterization and molecular ***,it was confirmed that the proposed strategy and demonstrated process can achieve a clean and high value-added utilization of ETLF via B-COPNA resin preparation,bringing huge economic value to the current petrochemical industry.

关键词： Ethylene tar Crosslinking COPNA resin Molecular simulation Transient state

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Combustion mechanism of benzene in iron ore sintering process:experimental and simulation

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Journal of Iron and Steel research International 2024年第1期31卷 195-203页

作者： Zhi-gang Que Jin-ming Shi Xian-bin Ai Institute of Energy research Jiangxi Academy of ScienceNanchang330096JiangxiChina Jiangxi Carbon Neutralization research center Nanchang330096JiangxiChina

Benzene is a typical component of volatile organic compounds(VOCs)in the iron ore sintering flue *** combustion behavior of benzene directly affects the emission of VOCs in iron ore sintering *** effects of temperature,benzene,and oxygen concentrations on the conversion ratio of benzene were investigated by experiments and numerical *** experiments were carried out in a tube reactor at temperatures of 773-1098 K,benzene concentrations of 0.01-0.03 vol.%,and oxygen concentrations of 10-21 vol.%.The numerical simulation was performed with the plug flow model in the CHEMKIN program based on a kinetic model that consists of 132 chemical species and 772 elementary step-like *** experimental results reveal that increasing the temperature and benzene concentration could signifi-cantly promote benzene *** is attributed to the increase in the reaction rates of all steps in the pathway for forming CO_(2)and H_(2)*** addition,due to the large equivalent ratio of oxygen to benzene,the conversion ratio of benzene remained constant at different oxygen *** simulation results were in good agreement with the experimental results and indicated that six elementary reactions dominated the formations of CO_(2)and H_(2)*** oxidations of C_(6)H_(5)O,CO,and C_(5)H_(4)O intermediates to CO_(2)were the limiting steps in the reaction pathways.

关键词： Benzene Volatile organic compound Iron ore sinter Combustion Simulation Temperature Oxygen

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