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5-羟甲基糠醛在CuPd(111)上的加氢反应机理研究

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原子与分子物理学报 2025年第4期42卷 53-57页

作者：张兴云周广丽石云山东临沂大学化学化工学院临沂276000

采用密度泛函理论,利用包含零点能校正的PBE-D3方法研究了5-羟甲基糠醛在双金属催化剂CuPd(111)上表面的加氢还原反应,考虑了两种反应路径,第一种反应路径是侧链上的醛基氧首先发生加氢反应生成F-CHOH中间体,然后F-CHOH中间体继续加氢生... 详细信息

采用密度泛函理论,利用包含零点能校正的PBE-D3方法研究了5-羟甲基糠醛在双金属催化剂CuPd(111)上表面的加氢还原反应,考虑了两种反应路径,第一种反应路径是侧链上的醛基氧首先发生加氢反应生成F-CHOH中间体,然后F-CHOH中间体继续加氢生成2,5-二羟甲基呋喃;第二种反应路径是侧链上的醛基碳先加氢原还原生成F-CH_(2)O中间体,生成的F-CH_(2)O进一步加氢还原生成2,5-二羟甲基呋喃.计算了两种竞争反应路径的活化能垒和反应热,结果表明,5-羟甲基糠醛在CuPd(111)面加氢还原生成2,5-二羟甲基呋喃的最佳反应路径为:F-CHO→F-CHOH→F-CH_(2)OH.

关键词： 5-羟甲基糠醛活化能垒反应热

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Identifiability and sloppiness of structured systems with a matrix fraction description using finite frequency responses

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Science China(Information Sciences) 2025年

作者： yunxiang MA Tong zhou Department of Automation Tsinghua University Department of Automation and BNRist Tsinghua University

This paper investigates the identifiability of structured systems with a matrix fraction description and attacks practical difficulties in estimating parameters under finite frequency responses. The numerator and denominator polynomial matrices depend affinely on system parameters, which can represent a broad range of systems, especially circuits and mechanical systems. Except for assuming that the denominator matrix is invertible, no further assumptions are adopted. A criterion is provided for validating this assumption utilizing graph theories and matroids. A sufficient and necessary criterion for global identifiability based on the rank of a numerical matrix is given and can be recursively verified with each frequency point,which is computationally attractive for large-scale systems. For an identifiable system, an ellipsoid approximation is obtained for the set of parameters whose corresponding system frequency responses deviate within a specific range from those of the system at a specific parameter value. Using this approximation, explicit expressions for absolute and relative sloppiness have been derived, which can be used to quantify the difficulty of identifying system parameters. Comparisons with the well-known Fisher information matrix have also been performed through a mechanical system, revealing significant differences in quantifying parameter estimation hardness.

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GH4169合金惯性摩擦焊接头的高温持久性能

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上海交通大学学报 2003年第2期37卷 157-160页

作者：杨军周昀楼松年严隽民时渭清上海交通大学焊接研究所上海200030 西北工业大学摩擦焊研究所西安710072

通过显微硬度、SME和 TME对直接时效态和固溶态的 GH41 69高温合金惯性摩擦焊接头焊态和焊后时效态的高温持久性能进行了分析 .结果表明 ,对于上述两种合金在焊态下焊接接头的显微硬度出现明显的软化现象 ,经焊后时效处理 ,焊接接头的... 详细信息

通过显微硬度、SME和 TME对直接时效态和固溶态的 GH41 69高温合金惯性摩擦焊接头焊态和焊后时效态的高温持久性能进行了分析 .结果表明 ,对于上述两种合金在焊态下焊接接头的显微硬度出现明显的软化现象 ,经焊后时效处理 ,焊接接头的显微硬度分布较为均匀 ,并以焊合区的显微硬度最高 .高温持久实验表明 ,经焊后时效处理的上述两种合金都呈现出典型的韧性断裂 ,并以直接时效态的 ZSGH41 69高温合金焊后 +时效惯性摩擦焊接头的高温持久性能最佳 ,并高于直接时效态的母材 .

关键词：摩擦焊高温合金显微硬度持久强度

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Tuning the interfacial reaction environment via pH-dependent and induced ions to understand C–N bonds coupling performance in NO3- integrated CO2 reduction to carbon and nitrogen compounds over dual Cu-based N-doped carbon catalyst

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Journal of Energy Chemistry 2025年第1期100卷 273-285页

作者： Tianhang zhou Chen Shen Zhenghao Wu Xingying Lan Yi Xiao College of Carbon Neutrality Future Technology State Key Laboratory of Heavy Oil Processing China University of Petroleum (Beijing) Institute of Materials Science TU Darmstadt Department of Chemistry Xi'an Jiaotong-Liverpool University Department of Mechanical and Mechatronics Engineering and Waterloo Institute of Nanotechnology University of Waterloo Waterloo

Dual atomic catalysts （DAC）,particularly copper （Cu2）-based nitrogen （N） doped graphene,show great potential to effectively convert CO2and nitrate （NO3-） into important industrial chemicals such as ethylene,glycol,acetamide,and urea through an efficient catalytical process that involves C–C and C–N ***,the origin of the coupling activity remained unclear,which substantially hinders the rational design of Cu-based catalysts for the N-integrated CO2reduction reaction （CO2RR）.To address this challenge,this work performed advanced density functional theory calculations incorporating explicit solvation based on a Cu2-based N-doped carbon (Cu2N6C10) catalyst for *** calculations are aimed to gain insight into the reaction mechanisms for the synthesis of ethylene,acetamide,and urea via coupling in the interfacial reaction *** to the sluggishness of CO2,the formation of a solvation electric layer by anions （F-,Cl-,Br-,and I-） and cations (Na+,Mg2+,K+,and Ca2+) leads to electron transfer towards the Cu *** process significantly accelerates the reduction of *** results reveal that*CO intermediates play a pivotal role in N-integrated ***,the Cu2-based N-doped carbon catalyst examined in this study has demonstrated the most potential for C–N coupling to *** findings reveal that through the process of a condensation reaction between*CO and NH2OH for urea synthesis,*NO3-is reduced to*NH3,and*CO2to*CCO at dual Cu atom *** dual-site reduction facilitates the synthesis of acetamide through a nucleophilic reaction between NH3and the ketene ***,we found that the I-and Mg2+ions,influenced by pH,were highly effective for acetamide and ammonia synthesis,except when F-and Ca2+were ***,the mechanisms of C–N bond formation were investigated via ab-initio molecular dynamics simulations,and we found that adjusting the micro-environment can change the dominant side reaction,shift

关键词： Condensation reactions

Design and Application of Turbine Cascade Partitioned Endwall Profiling

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Journal of Thermal Science 2025年第1期34卷 110-128页

作者： ZENG Fei JIANG Ruiqi XUE Xingxu DU Wei LUO Lei zhou Xun AECC Hunan Aviation Powerplant Research Institute School of Energy Science and Technology Harbin Institute of Technology Science and Technology on Diesel Engine Turbocharging Laboratory China North Engine Research Institute

The influence of partitioned profiling design based on a large-pitch highly loaded cascade is studied by numerical *** partitioned profile is mainly composed of a pressure-side convex structure near the leading edge and a suction-side convex structure at the midstream and downstream sides of the *** influence of the change in the vertex axial position and peak value of the B-line on the secondary flow control is *** this paper,air(ideal gas) is selected as the flow *** average static pressure at the outlet and the average total temperature at the inlet are kept *** γ-θ is used as the turbulence *** results show that the pressure-side convex structure suppresses the spanwise and pitchwise migration of the inlet flow by adjusting the static pressure distribution of the flow field,so the development of the pressure-side leg of the horseshoe vortex is effectively *** suction-side convex structure adjusts the static pressure distribution of the flow field and increases the included angle between the cross-flow and suction surface,so the accumulation of low-momentum fluid,the development of a corner vortex and the flow separation at the trailing edge of the suction-side surface are all suppressed near the endwall-suction ***,the energy loss coefficient of the large-pitch highly loaded cascade is decreased from 0.0564 to 0.0485,representing a 25% reduction in secondary flow losses.

关键词： Vortex flow

Efficient OpenMP Based Z-curve Encoding and Decoding Algorithms

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Computers, Materials & Continua 2025年第1期82卷 1313-1327页

作者： Zicheng zhou Shaowen Sun Teng Liang Mengjuan Li Fengling Xia School of Electronic Science and Engineering University of Electronic Science and Technology of ChinaChengdu611731China Faculty of Information Engineering and Automation Kunming University of Science and TechnologyKunming650500China School of Communications Information Engineering Yunnan Communications Vocational and Technical CollegeKunming650500China Library Yunnan Normal UniversityKunming650500China Faculty of Civil Aviation and Aeronautics Kunming University of Science and TechnologyKunming650500China

Z-curve’s encoding and decoding algorithms are primely important in many Z-curve-based *** bit interleaving algorithm is the current state-of-the-art algorithm for encoding and decoding *** simple,its efficiency is hindered by the step-by-step coordinate shifting and bitwise *** tackle this problem,we first propose the efficient encoding algorithm LTFe and the corresponding decoding algorithm LTFd,which adopt two optimization methods to boost the algorithm’s efficiency:1)we design efficient lookup tables(LT)that convert encoding and decoding operations into table-lookup operations;2)we design a bit detection mechanism that skips partial order of a coordinate or a Z-value with consecutive 0s in the front,avoiding unnecessary iterative *** propose order-parallel and point-parallel OpenMP-based algorithms to exploit the modern multi-core *** results on discrete,skewed,and real datasets indicate that our point-parallel algorithms can be up to 12.6×faster than the existing algorithms.

关键词： Z-curve lookup table OpenMP bit detection mechanism

Integration of Electrical Properties and Polarization Loss Modulation on Atomic Fe–N‑RGO for Boosting Electromagnetic Wave Absorption

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Nano-Micro Letters 2025年第2期17卷 517-532页

作者： Kaili Zhang Yuefeng Yan Zhen Wang Guansheng Ma Dechang Jia Xiaoxiao Huang Yu zhou State Key Laboratory of Precision Welding&Joining of Materials and Structures Harbin Institute of TechnologyHarbin 150001People’s Republic of China School of Materials Science and Engineering Harbin Institute of TechnologyHarbin 150001People’s Republic of China MIIT Key Laboratory of Advanced Structural‑Functional Integration Materials&Green Manufacturing Technology Harbin Institute of TechnologyHarbin 150001People’s Republic of China

Developing effective strategies to regulate graphene’s conduction loss and polarization has become a key to expanding its application in the electromagnetic wave absorption(EMWA)*** on the unique energy band structure of graphene,regulating its bandgap and electrical properties by introducing heteroatoms is considered a feasible ***,metal-nitrogen doping reduced graphene oxide(M–N-RGO)was prepared by embedding a series of single metal atoms M–N_(4) sites(M=Mn,Fe,Co,Ni,Cu,Zn,Nb,Cd,and Sn)in RGO using an N-coordination atom-assisted *** composites had adjustable conductivity and polarization to optimize dielectric loss and impedance matching for efficient EMWA *** results showed that the minimum reflection loss(RL_(min))of Fe–N-RGO reaches−74.05 dB(2.0 mm)and the maximum effective absorption bandwidth(EAB_(max))is 7.05 GHz(1.89 mm)even with a low filler loading of only 1 wt%.Combined with X-ray absorption spectra(XAFS),atomic force microscopy,and density functional theory calculation analysis,the Fe–N_(4) can be used as the polarization center to increase dipole polarization,interface polarization and defect-induced polarization due to d-p orbital hybridization and structural ***,electron migration within the Fe further leads to conduction loss,thereby synergistically promoting energy *** study demonstrates the effectiveness of metal-nitrogen doping in regulating the graphene′s dielectric properties,which provides an important basis for further investigation of the loss mechanism.

关键词： Electromagnetic wave absorption Fe-N-RGO Dipole polarization Conduction loss Impedance matching

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Co/Co_(7)Fe_(3)heterostructures with controllable alloying degree on carbon spheres as bifunctional electrocatalyst forrechargeable zinc-air batteries

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International Journal of Minerals,Metallurgy and Materials 2025年第2期32卷 476-487页

作者： Junkang Chen Yongyue Zhuang Yanxin Qiao Yu Zhang Aihua Yuan Hu zhou School of Materials Science and Engineering Jiangsu University of Science and TechnologyZhenjiang 212003China School of Environmental and Chemical Engineering Jiangsu University of Science and TechnologyZhenjiang 212003China

Exploring efficient and nonprecious metal electrocatalysts of oxygen reduction reaction(ORR)and oxygen evolution reaction(OER)is crucial for developing rechargeable zinc-air batteries(ZABs).Herein,an alloying-degree control strategy was employed to fabricate nitrogen-doped carbon sphere(NCS)decorated with dual-phase Co/Co_(7)Fe_(3)heterojunctions(CoFe@NCS).The phase composition of materials has been adjusted by controlling the alloying *** optimal CoFe_(0.08)@NCS electrocatalyst displays a half-wave potential of 0.80 V for ORR and an overpotential of 283 mV at 10 mA·cm^(-2)for OER in an alkaline *** intriguing bifunctional electrocatalytic activity and durability is attributed to the hierarchically porous structure and interfacial electron coupling of highly-active Co_(7)Fe_(3)alloy and metallic Co *** the CoFe_(0.08)@NCS material is used as air-cathode catalyst of rechargeable liquid-state zinc-air battery(ZAB),the device shows a high peak power-density(157 mW·cm^(-2))and maintains a stable voltage gap over 150 h,outperforming those of the benchmark(Pt/C+RuO_(2))-based *** particular,the as-fabricated solid-state flexible ZAB delivers a reliable compatibility under different bending *** work provides a promising strategy to develop metal/alloy-based electrocatalysts for the application in renewable energy conversion technologies.

关键词： bifunctional electrocatalysts oxygen reduction reaction oxygen evolution reaction zinc-air battery metal/alloy carbon sphere

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Detection using mask adaptive transformers in unmanned aerial vehicle imagery

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Optoelectronics Letters 2025年第2期21卷 113-120页

作者： YE Huibiao FAN Weiming GUO Yuping WANG Xuna zhou Dalin China Telecommunication Corporation Zhejiang Branch Innovation Center for Smart Medical Technologies & Devices Binjiang Institute of Zhejiang University School of Computing University of Portsmouth

Drone photography is an essential building block of intelligent transportation,enabling wide-ranging monitoring,precise positioning,and rapid ***,the high computational cost of transformer-based methods in object detection tasks hinders real-time result transmission in drone target detection ***,we propose mask adaptive transformer (MAT) tailored for such ***,we introduce a structure that supports collaborative token sparsification in support windows,enhancing fault tolerance and reducing computational *** structure comprises two modules:a binary mask strategy and adaptive window self-attention (A-WSA).The binary mask strategy focuses on significant objects in various complex *** A-WSA mechanism is employed to self-attend for balance perfomance and computational cost to select objects and isolate all contextual *** experiments on the challenging CarPK and VisDrone datasets demonstrate the effectiveness and superiority of the proposed ***,it achieves a mean average precision (mAP@0.5) improvement of 1.25%over car detector based on you only look once version 5 (CD-YOLOv5) on the CarPK dataset and a 3.75%average precision(AP@0.5) improvement over cascaded zoom-in detector (CZ Det) on the VisDrone dataset.

关键词： Drones