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Mechanical and magneto-electronic properties of europium lanthanide-based cubic perovskites EuYO_(3)(Y=Cr, Mn, Fe): An ab initio study

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Journal of Rare Earths 2024年第3期42卷 562-569,I0005页

作者： Hayat Ullah Azra Sarwar Sajad Ali Rabah Khenata Abdelmadjid Bouhemadou Saad Bin-Omran Department of Physics Women University of Azad Jammu&Kashmir Bagh 10250Pakistan Department of Physics Abdul Wali Khan UniversityMardan23200KPPakistan LPQ3M Laboratory Institute of Science and TechnologyUniversity of Mascara29000MascaraAlgeria Laboratory for Developing New Materials and Their Characterization Farhat Abbas University Setif l19000SetifAlgeria Department of Physics and Astronomy College of ScienceKing Saud UniversityP.O.Box 2455Riyadh11451Saudi Arabia

Computational calculations using density functional theory(DFT) were performed for the first time using the full potential linearized augmented plane wave plus local orbital method(FP-LAPW + LO) to determine the structural, elastic, electronic and magnetic properties of europium-based cubic perovskites EuYO_(3)(Y=Cr, Mn, Fe). The exchange correlation potentials of GGA along with some analytical methods were adopted for the computation of structural and elastic properties. Moreover, the GGA + U formalism was also added for obtaining more precise electronic and magnetic properties, particularly to address the Eu-4f and Y-3d orientations in the spin-polarized double cell symmetry. The observed lattice parameters of these compounds are consistent with experiment. The observed bulk moduli predict that EuCrO_(3) is harder and less compressible than EuMnO_(3) and EuFeO_(3). The calculated tolerance factors of these compounds are within the cubic symmetry range. Our computed critical radius of EuCrO_(3) shows that EuCrO_(3) has a larger migration energy. Based on their elastic properties, these compounds are ductile in nature. We also computed the thermal properties of these compounds. The band structures and density of states show that these compounds are metallic in character. The lowest ground state energy and magnetic moments of these compounds expose their ferromagnetic nature. The metallic nature and strong ferromagnetism of these compounds make them promising applicants for application in spintronic.

关键词： Perovskites GGA+U Elastic constants Band structure Magnetic moments Rare earths

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Dear-DIA^(XMBD): Deep Autoencoder Enables Deconvolution of Data-Independent Acquisition Proteomics

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Research 2024年第1期6卷 707-720页

作者： Qingzu He Chuan-Qi Zhong Xiang Li Huan Guo Yiming Li Mingxuan Gao Rongshan Yu Xianming Liu Fangfei Zhang Donghui Guo Fangfu Ye Tiannan Guo Jianwei Shuai Jiahuai Han Department of Physics and Fujian Provincial Key Laboratory for Soft Functional Materials ResearchXiamen UniversityXiamen 361005China Oujiang Laboratory(Zhejiang Lab for Regenerative Medicine Vision and Brain Health)and Wenzhou InstituteUniversity of Chinese Academy of SciencesWenzhouZhejiang 325001China School of Life sciences Xiamen UniversityXiamen 361102China State Key Laboratory of Cellular Stress Biology Innovation Center for Cell Signaling NetworkXiamen 361102China Department of Computer science Xiamen UniversityXiamen 361005China national institute for Data science in Health and Medicine School of MedicineXiamen UniversityXiamen 361102China Bruker(Beijing)Scientific technology Co.Ltd. BeijingChina Westlake Laboratory of Life sciences and Biomedicine Key Laboratory of Structural Biology of Zhejiang ProvinceSchool of Life SciencesWestlake University18 Shilongshan RoadHangzhou 310024China institute of Basic Medical sciences Westlake Institute for Advanced Study18 Shilongshan RoadHangzhou 310024China Westlake Omics Ltd. Yunmeng Road 1HangzhouChina Department of Electronic Engineering Xiamen UniversityXiamen 361005China

Data-independent acquisition(DIA)technology for protein identification from mass spectrometry and related algorithms is developing *** spectrum-centric analysis of DIA data without the use of spectra library from data-dependent acquisition data represents a promising *** this paper,we proposed an untargeted analysis method,Dear-DIA^(XMBD),for direct analysis of DIA ***-DIA^(XMBD) first integrates the deep variational autoencoder and triplet loss to learn the representations of the extracted fragment ion chromatograms,then uses the k-means clustering algorithm to aggregate fragments with similar representations into the same classes,and finally establishes the inverted index tables to determine the precursors of fragment clusters between precursors and peptides and between fragments and *** show that Dear-DIA^(XMBD) performs superiorly with the highly complicated DIA data of different species obtained by different instrument platforms.

关键词： Deep Auto Independent

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多重非共价构象锁与π桥工程相结合用于开发Y系列受体

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science China Materials 2024年第5期67卷 1612-1620页

作者：杨杰李全松李泽生 School of Chemistry and Chemical Engineering Beijing Institute of TechnologyBeijing100081China

非共价构象锁(NCLs)策略被广泛用于构建高性能有机半导体.从分子层面深入探索NCLs对有机光电受体材料和界面的影响,有助于开发高性能光电材料.本文提出了通过整合NCLs和π桥的策略,开发了三种新型Y系列受体(YO、YS、YSe)来增强分子性能... 详细信息

非共价构象锁(NCLs)策略被广泛用于构建高性能有机半导体.从分子层面深入探索NCLs对有机光电受体材料和界面的影响,有助于开发高性能光电材料.本文提出了通过整合NCLs和π桥的策略,开发了三种新型Y系列受体(YO、YS、YSe)来增强分子性能,并揭示了NCLs在有机光电受体材料中的作用机制.通过分析,我们首次发现,在适当的位置引入π桥不仅可在骨架内形成多重NCLs,也可与翼链形成NCLs,进一步增强受体的平面性和刚性,从而有助于增强光吸收和减少能量损失.此外,除电荷转移方向改善外,新体系电荷转移态的比例分别增加了8%、20%和36%,助力界面电荷分离.本工作通过π桥工程引入多重NCL,改善受体材料光电性能和界面特性,有望提高有机光伏器件的光电转换效率.

关键词： noncovalent conformational locks first-principles calculation organic photovoltaics(OPVs) interfacial charge transfer

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Theoretical and experimental study of a bi-stable piezoelectric energy harvester under hybrid galloping and band-limited random excitations

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Applied Mathematics and Mechanics(English Edition) 2024年第3期45卷 461-478页

作者： Haitao LI Tianyu ZHENG Weiyang QIN Ruilan TIAN Hu DING J.C.JI Liqun CHEN Department of Engineering Mechanics North University of ChinaTaiyuan 030051China Department of Engineering Mechanics Northwestern Polytechnical UniversityXi'an 710072China Department of Engineering Mechanics Shijiazhuang Tiedao UniversityShijiazhuang 050043China Shanghai Key Laboratory of Mechanics in Energy Engineering Shanghai Frontier Science Center of MechnoinformaticsShanghai Institute of Applied Mathematics and MechanicsSchool of Mechanics and Engineering ScienceShanghai UniversityShanghai 200072China School of Mechanical and Mechatronic Engineering University of Technology SydneyNew South Wales 2007Australia

In the practical environment,it is very common for the simultaneous occurrence of base excitation and *** the combined energy of vibration and wind with a single energy harvesting structure is *** this purpose,the effects of the wind speed and random excitation level are investigated with the stochastic averaging method(SAM)based on the energy *** results of the analytical prediction are verified with the Monte-Carlo method(MCM).The numerical simulation shows that the introduction of wind can reduce the critical excitation level for triggering an inter-well jump and make a bi-stable energy harvester(BEH)realize the performance enhancement for a weak base ***,as the strength of the wind increases to a particular level,the influence of the random base excitation on the dynamic responses is weakened,and the system exhibits a periodic galloping response.A comparison between a BEH and a linear energy harvester(LEH)indicates that the BEH demonstrates inferior performance for high-speed *** experiments are conducted to investigate the validity of the theoretical prediction and numerical *** experimental findings also show that strong random excitation is favorable for the BEH in the range of low wind ***,as the speed of the incoming wind is up to a particular level,the disadvantage of the BEH becomes clear and evident.

关键词： bi-stability inter-well response galloping band-limited random

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Microstructure and Internal Friction Behavior of Laser 3D Printed Fe-Based Amorphous Composites

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Acta Metallurgica Sinica(English Letters) 2024年第1期37卷 196-204页

作者： Shuilong Huang Qingjun Chen Li Ji Kan Wang Guosheng Huang School of Material science and Engineering Nanchang Hangkong UniversityNanchang330063China State Key Laboratory for Marine Corrosion and Protection Luoyang Ship Material Research Institute(LSMRI)Qingdao266237China

Laser 3D printing,also known as laser additive manufacturing(LAM),is favored for its ability to form bulk metallic glass(BMG)and its composite materials(BMGcs)with freeform *** this work,two different kinds of Fe_(41)Co_(7)Cr_(15)Mo_(14)C_(15)B_(6)Y_(2)amorphous coatings(A and B)were prepared by using LAM technology under air-and water-cooled conditions,respectively;meanwhile,to reduce the cracks generated due to the residual thermal stresses,coating C obtained by air-sweep annealing of B with a low energy-density *** morphology and amorphous content and microstructure of the coatings were investigated,the results show many cracks in coating B deposited under water-cooled conditions,and its microstructure shows an amorphous-crystal-nanocrystalline mixed *** was suppressed in coating C,obtained by air-sweep annealing based on coating B,but the amorphous content was reduced from 32.6 to 13.4%.And the hardness and corrosion resistance of the coating will increase with the increase in the amorphous ***,the internal friction behavior of a BMGcs was prepared on the basis of the process of sample C is compared with that of as-cast amorphous *** results show that the low temperature internal friction behavior of BMGcs is affected by the defects produced during printing,and the high temperature internal friction behavior is affected by the precipitated hard phase.

关键词： Laser 3D printing Amorphous coating Microstructure Corrosion resistance Internal friction behavior

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Impact of oxygen incorporation on interface optimization and defect suppression for efficiency enhancement in Cu_(2)ZnSn(S,Se)_(4)solar cells

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Journal of Energy Chemistry 2024年第8期95卷 77-85,I0003页

作者： Shicheng Deng Songfan Wang Yuanyuan Wang Qian Xiao Yuena Meng Dongxing Kou Wenhui Zhou Zhengji Zhou Zhi Zheng Sixin Wu Key Laboratory for Special Functional Materials of MOE National&Local Joint Engineering Research Centre for High-efficiency Display and Lighting TechnologySchool of MaterialsHenan UniversityKaifeng 475004HenanChina Key Laboratory of Micro-Nano Materials for Energy Storage and Conversion of Henan Province Institute of Surface Micro and Nano MaterialsCollege of Chemical and Materials EngineeringXuchang UniversityXuchang 461000HenanChina

Kesterite Cu_(2)ZnSn(S,Se)_(4)(CZTSSe)solar cells suffer from severe carrier recombination,limiting the photovoltaic *** energy band alignment at the p-n junction and defective front interface are two main ***,oxygen incorporation in CZTSSe via absorber air-annealing was developed as a strategy to optimize its surface photoelectric property and reduce the *** optimized oxygen incorporation conditions,the carrier separation and collection behavior at the front interface of the device is *** particular,it is found that oxygen incorporated absorber exhibits increased band bending,larger depletion region width,and suppressed absorber *** indicate the dynamic factors for carrier separation become ***,the increased potential difference between grain boundaries and intra grains combined with the decreased concentration of interface deep level defect in the absorber provide a better path for carrier *** a consequence,the champion efficiency of CZTSSe solar cells has been improved from 9.74%to 12.04%with significantly improved open-circuit voltage after optimized air-annealing *** work provides a new insight for interface engineering to improve the photoelectric conversion efficiency of CZTSSe devices.

关键词： Kesterite Thin film solar cell Interface optimization Surface oxidation Defect suppression

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End-to-end data-driven modeling framework for automated and trustworthy short-term building energy load forecasting

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Building Simulation 2024年第8期17卷 1419-1437页

作者： Chaobo Zhang Jie Lu Jiahua Huang Yang Zhao Department of the Built Environment Eindhoven University of TechnologyEindhovenThe Netherlands Energy Efficient Cities Initiative Department of EngineeringUniversity of CambridgeCambridgeUK institute of Refrigeration and Cryogenics Zhejiang UniversityHangzhouChina institute of Green Building and Engineering Design Zhejiang Province Institute of Architectural Design and Research Co.Ltd.HangzhouChina Key Laboratory of Clean Energy and Carbon Neutrality of Zhejiang Province Jiaxing Research InstituteZhejiang UniversityJiaxingChina

Conventional automated machine learning(AutoML)technologies fall short in preprocessing low-quality raw data and adapting to varying indoor and outdoor environments,leading to accuracy reduction in forecasting short-term building energy ***,their predictions are not transparent because of their black box ***,the building field currently lacks an AutoML framework capable of data quality enhancement,environment self-adaptation,and model *** address this research gap,an improved AutoML-based end-to-end data-driven modeling framework is *** optimization is applied by this framework to find an optimal data preprocessing process for quality improvement of raw *** bridges the gap where conventional AutoML technologies cannot automatically handle missing data and outliers.A sliding window-based model retraining strategy is utilized to achieve environment self-adaptation,contributing to the accuracy enhancement of AutoML ***,a local interpretable model-agnostic explanations-based approach is developed to interpret predictions made by the improved *** overcomes the poor interpretability of conventional AutoML *** performance of the improved framework in forecasting one-hour ahead cooling loads is evaluated using two-year operational data from a real *** is discovered that the accuracy of the improved framework increases by 4.24%–8.79%compared with four conventional frameworks for buildings with not only high-quality but also low-quality operational ***,it is demonstrated that the developed model interpretation approach can effectively explain the predictions of the improved *** improved framework offers a novel perspective on creating accurate and reliable AutoML frameworks tailored to building energy load prediction tasks and other similar tasks.

关键词： building energy load forecasting end-to-end data-driven modeling automated machine learning Bayesian optimization model retraining model interpretation

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An organic free radical generator independent on hydrogen peroxide for chemodynamic and immunotherapy in vivo

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Journal of Materials science & technology 2024年第7期174卷 85-94页

作者： Yang Chen Yunpeng Song Chaojie Tang Hong Yang Wu Wang Shiping Yang Zhiguo Zhou College of Chemistry and Materials science International Joint Laboratory on Resource Chemistry of Ministry EducationShanghai Frontiers Science Center of Biomimetic CatalysisShanghai Normal UniversityShanghai 200234China institute of Diagnostic and Interventional Radiology Shanghai Jiao Tong University Affiliated Sixth People’s HospitalShanghai 200233China

It is desirable to develop a free radical generator that is neither dependent on hydrogen peroxide nor external stimuli-triggered to achieve effective tumor ***,the free radical genera-tor MNPs-mCPBA was constructed with Zn_(0.4)Co_(0.6)F_(e2)O_(4)@Zn_(0.4)Mn_(0.6)Fe_(2)O_(4)nanoparticles(MNPs)and 3-chloroperbenzoic acid(mCPBA).We believe that the iron(Ⅱ)on the surface of MNPs-mCPBA maybe represent high reactive activity and promote the generation of a large number of organic free radicals(C_(6)H_(4)ClCOOO)in an acidic tumor microenvironment,which realizes the acid-dependent tumor treat-ment strategy independent on the H_(2)O_(2)level in *** addition,the generated organic free radicals(C_(6)H_(4)ClCOOO)effectively induced immunogenic cell death(ICD)and increased T cell ***-der the synergetic treatment with an anti-PD-L1 antibody(α-PD-L1),a favorable anti-tumor effect was achieved.

关键词： Organic free radicals Immunogenic cell death Immunotherapy Chemodynamic therapy

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Study of Flow and Heat Transfer in an Ejector-Driven Swirl Anti-Icing Chamber

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Fluid Dynamics & Materials Processing 2024年第5期20卷 989-1014页

作者： Yi Tu Yuan Wu Yu Zeng Hunan University of Arts and sciences Hunan Key Laboratory of Distributed Electric Propulsion Vehicle Control TechnologyChangde415000China Liaoning Provincial Key Laboratory of Aircraft Ice Protection AVIC Aerodynamics Research InstituteShenyang110034China School of Aeronautic science and Engineering Beihang UniversityBeijing100191China

The formation of ice on the leading edge of aircraft engines is a serious issue,as it can have catastrophic *** Swirl Anti-Icing(SAI)system,driven by ejection,circulates hot fluid within a 360°annular chamber to heat the engine inlet lip surface and prevent *** study employs a validated Computational Fluid Dynamics(CFD)approach to study the impact of key geometric parameters of this system on flow and heat transfer characteristics within the anti-icing ***,the entropy generation rate and exergy efficiency are analyzed to assess the energy utilization in the *** research findings indicate that,within the considered flow range,reducing the nozzle specific areaφfrom 0.03061 to 0.01083 can enhance the ejection coefficient by over 60.7%.This enhancement increases the air circulating rate,thereby intensifying convective heat transfer within the SAI ***,the reduction inφalso leads to a significant increase in the required bleed air pressure and a higher entropy generation rate,indicating lower exergy *** nozzle angleθnotably affects the distribution of hot and cold spots on the lip surface of the SAI ***θfrom 0°to 20°reduces the maximum temperature difference on the anti-icing chamber surface by 60 K.

关键词： Swirl anti-icing heat transfer exergy efficiency hot and cold spot aircraft engine

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Transmission restriction and genomic evolution co-shape the genetic diversity patterns of influenza A virus

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Virologica Sinica 2024年第4期39卷 525-536页

作者： Xiao Ding Jingze Liu Taijiao Jiang Aiping Wu State Key Laboratory of Common Mechanism Research for Major Diseases Suzhou Institute of Systems MedicineChinese Academy of Medical Sciences&Peking Union Medical CollegeSuzhou215123China Key Laboratory of Pathogen Infection Prevention and Control(Peking Union Medical College) Ministry of EducationBeijing100730China Guangzhou national Laboratory Guangzhou510006China State Key Laboratory of Respiratory Disease The Key Laboratory of Advanced Interdisciplinary Studies CenterThe First Affiliated Hospital of Guangzhou Medical UniversityGuangzhou510030China

Influenza A virus(IAV)shows an extensive host range and rapid genomic variations,leading to continuous emergence of novel viruses with significant antigenic variations and the potential for cross-species *** causes global pandemics and seasonal flu outbreaks,posing sustained threats ***,studying all IAVs'evolutionary patterns and underlying mechanisms is crucial for effective prevention and *** developed FluTyping to identify IAV genotypes,to explore overall genetic diversity patterns and their restriction *** groups isolates based on genetic distance and phylogenetic relationships using whole genomes,enabling identification of each isolate's *** distinct genetic diversity patterns were observed:one genotype domination pattern comprising only H1N1 and H3N2 seasonal influenza subtypes,multi-genotypes cocirculation pattern including majority avian influenza subtypes and swine influenza H1N2,and hybrid-circulation pattern involving H7N9 and three H5 subtypes of influenza ***,the IAVs in multi-genotypes cocirculation pattern showed region-specific dominant genotypes,implying the restriction of virus transmission is a key factor contributing to distinct genetic diversity patterns,and the genomic evolution underlying different patterns was more influenced by host-specific *** summary,a comprehensive picture of the evolutionary patterns of overall IAVs is provided by the FluTyping's identified genotypes,offering important theoretical foundations for future prevention and control of these viruses.

关键词： Influenza A virus Genetic diversity Transmission Genetic pattern Genotype

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