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High-throughput screening of single-atom catalysts confined in monolayer black phosphorus for efficient nitrogen reduction reaction

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Nano Research 2024年第4期17卷 2360-2367页

作者： xiao-Yan Li Manyi Duan Pengfei Ou Department of Electrical and Computer Engineering University of TorontoTorontoOntario M5S 1A4Canada School of Physics and Electronic Engineering Sichuan Normal UniversityChengdu 610101China Department of Chemistry Northwestern UniversityEvanstonIL 60208USA

The discovery of metal-nitrogen centers as the active sites for electrolysis has aroused significant interest in utilizing single-atom catalysts for nitrogen reduction reaction(NRR).Properly designed nanostructured catalysts that strongly interact with nitrogen molecules(N_(2))can promote adsorption and activation,thereby resulting in efficient catalysts with high stability,activity,and *** this study,using density functional theory calculations,we selected monolayer black phosphorus(BP)as the substrate and screened a series of single-atom transition metals confined in tri-coordinated and tetra-coordinated active centers(without and with N dopants)to electro-catalyze *** a result,we have identified two promising candidates(Hf_(1)-N_(1)P_(2)-1 and Tc_(1)-N_(4)),which exhibit not only low overpotentials of 0.56 and 0.49 V but also high thermodynamic and electrochemical stability,as well as good selectivity towards NRR over the competing hydrogen evolution *** also demonstrate the ability of Hf_(1)-N_(1)P_(2)-1 and Tc_(1)-N_(4) to activate and hydrogenate N_(2) by donating electrons and regulating charge *** study not only predicts new BP-based promising catalysts but also provides guidance for the rational design of high-performance NRR electrocatalysts under ambient conditions.

关键词： N_(2) electroreduction reaction single-atom catalysts black phosphorus density functional theory high-throughput calculations

Energy-efficient buffer and service rate allocation in manufacturing systems using hybrid machine learning and evolutionary algorithms

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Advances in Manufacturing 2024年第2期12卷 227-251页

作者： Si-xiao Gao Hui Liu Jun Ota Key Laboratory of Traffic Safety on Track of Ministry of Education Institute of Artificial Intelligence and Robotics(IAIR)School of Traffic and Transportation EngineeringCentral South UniversityChangsha410075People’s Republic of China Research into Artifacts Center for Engineering School of EngineeringThe University of TokyoTokyoJapan

Currently,simultaneous buffer and service rate allocation is a topic of interest in the optimization of manufacturing *** allocation problems have been solved previously to satisfy economic requirements;however,owing to the progress of green manufacturing,energy conservation and environmental protection have become increasingly ***,an energy-efficient approach is developed to maximize the throughput and minimize the energy consumption of manufacturing systems,subject to the total buffer capacity,total service rate,and predefined energy *** energy-efficient approach integrates the simulated annealing-non-dominated sorting genetic algorithm-II with the honey badger algorithm-histogram-based gradient boosting regression *** former algorithm searches for Pareto-optimal solutions of sufficient *** latter algorithm builds prediction models to rapidly calculate the throughput,energy consumption,and energy *** examples show that the proposed hybrid approach can achieve a better solution quality compared with previously reported ***,the prediction models can rapidly evaluate manufacturing systems with sufficient *** study benefits the multi-objective optimization of green manufacturing systems.

关键词： Energy-efficient allocation Multi-objective optimization Energy efficiency Energy consumption Machine learning

激光织构形状间距对单晶硅摩擦磨损特性的影响

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表面技术 2024年第11期53卷 127-139页

作者：周意皓陈文刚程家豪郭思良魏北朝袁浩恩 dongyang Li 西南林业大学机械与交通学院昆明650224 云南省dongyang Li院士工作站昆明650224 阿尔伯塔大学化学与材料工程系加拿大阿尔伯塔埃德蒙顿T6G 2H5

目的提高单晶硅的减摩耐磨性能。方法利用紫外激光在单晶硅试样表面刻蚀不同形状,间距为0.1、0.2、0.3 mm,宽度为0.2 mm的织构。基于MRTR-1摩擦磨损实验机,研究干摩擦条件下织构参数对单晶硅摩擦学性能的影响。利用光学显微镜和扫描电... 详细信息

目的提高单晶硅的减摩耐磨性能。方法利用紫外激光在单晶硅试样表面刻蚀不同形状,间距为0.1、0.2、0.3 mm,宽度为0.2 mm的织构。基于MRTR-1摩擦磨损实验机,研究干摩擦条件下织构参数对单晶硅摩擦学性能的影响。利用光学显微镜和扫描电子显微镜(SEM)观察单晶硅表面织构的微观形貌和磨痕形貌,用电子天平称量实验前后试样的质量,并计算磨损率,通过Ansys有限元软件模拟仿真试样表面应力和摩擦生热的温度分布。结果与无织构相比,刻蚀表面织构均能不同程度地降低试样的磨损率,磨损率从0.012 mm^(3)/(N·m)降至0.008 mm^(3)/(N·m);部分表面织构试样的摩擦因数下降,低于0.14;单晶硅试样的磨损机制主要为磨粒磨损和黏着磨损。仿真结果表明,织构试样的平均等效应力均大于无织构试样,在单晶硅试样表面加工织构会影响其表面整体性,容易出现应力集中现象;织构试样表面高于环境温度的区域面积小于无织构试样,且试样表面的最高温度与摩擦因数呈正相关。结论在单晶硅表面加工织构,可以有效提高试样的耐磨性能,合适的织构参数还能够降低摩擦因数。通过加工表面织构,一方面可以影响试样的整体性,另一方面能够改善试样的散热性能。

关键词：微织构单晶硅摩擦磨损激光加工摩擦因数磨损率摩擦生热

Density peak clustering using tensor network

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Science China(Information Sciences) 2024年第3期67卷 321-322页

作者： xiao SHI Yun SHANG Institute of Mathematics Academy of Mathematics and Systems ScienceChinese Academy of Sciences School of Mathematical Sciences University of Chinese Academy of Sciences National Center for Mathematics and Interdisciplinary Sciences Key Laboratory of ManagementDecision and Information SystemsAcademy of Mathematics and Systems ScienceChinese Academy of Sciences

Tensor networks have been a powerful tool in simulating many-body physics and have recently gained recognition in the machine learning community due to their remarkable representation capabilities. However, using tens... 详细信息

关键词： Tensors

Limits of Riemann Solutions for Isentropic MHD in a Variable Cross-Section Duct as Magnetic Field Vanishes

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Chinese Annals of Mathematics,Series B 2024年第4期45卷 637-660页

作者： Wancheng SHENG Tao xiao Department of Mathematics Shanghai University Shanghai Aircraft Design and Research Institute

The stability for magnetic field to the solution of the Riemann problem for the polytropic fluid in a variable cross-section duct is discussed. By the vanishing magnetic field method, the stable solutions are determined by comparing the limit solutions with the solutions of the Riemann problem for the polytropic fluid in a duct obtained by the entropy rate admissibility criterion.

关键词： 35L50 35L65 35L80 76J20 76N10 Magnetogasdynamics Riemann problem Stability Vanishing magnetic field method Variable duct

How to implement a knowledge graph completeness assessment with the guidance of user requirements

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Journal of Systems Engineering and Electronics 2024年第3期35卷 679-688页

作者： ZHANG Ying xiao Gang Institute of Systems Engineering Academy of Military SciencesBeijing 100107China

In the context of big data, many large-scale knowledge graphs have emerged to effectively organize the explosive growth of web data on the Internet. To select suitable knowledge graphs for use from many knowledge graphs, quality assessment is particularly important. As an important thing of quality assessment, completeness assessment generally refers to the ratio of the current data volume to the total data *** evaluating the completeness of a knowledge graph, it is often necessary to refine the completeness dimension by setting different completeness metrics to produce more complete and understandable evaluation results for the knowledge ***, lack of awareness of requirements is the most problematic quality issue. In the actual evaluation process, the existing completeness metrics need to consider the actual application. Therefore, to accurately recommend suitable knowledge graphs to many users, it is particularly important to develop relevant measurement metrics and formulate measurement schemes for completeness. In this paper, we will first clarify the concept of completeness, establish each metric of completeness, and finally design a measurement proposal for the completeness of knowledge graphs.

关键词： knowledge graph completeness assessment relative completeness user requirement quality management

Acoustic characterization of hydrate formation and decomposition in clay-bearing sediments

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Petroleum Science 2024年第4期21卷 2830-2838页

作者： Yi-Jian Zhu xiao-Mei Yang Xing Huang Hao Li xiao-Hui Wang Yi-Fei Sun Peng xiao Chang-Yu Sun Guang-Jin Chen State Key Laboratory of Heavy Oil Processing College of Chemical Engineering and Environment China University of Petroleum

Understanding the acoustic characteristics of hydrates in various sediments is crucial for hydrate resource detection and safe and efficient exploitation, as hydrate occurrence patterns vary greatly in different sediments. In this work, sediments with different bentonite contents, water saturations, and types were prepared to investigate the characteristics of P-wave velocity(reflecting the magnitude of hydrate saturation in the sediment) and amplitude(reflecting the degree of hydrate-sediment cementation) during hydrate formation and depressurization. During hydrate formation, the P-wave velocity and amplitude have similar trends. As clay content increases, the P-wave velocity increase rates quickened. On the other hand, the increased rate of P-wave velocity slows down with the increase of water saturation in the clay-bearing sediments. Comparing various types of sediment shows that the water absorption and swelling of bentonite reduce the pore space, speeding up the cementation of the hydrate with the sediment and increasing P-wave velocity at a faster rate. Correspondence between P-wave velocity and hydrate saturation is strongly related to sediment type, clay content, and water *** rapidly decreasing amplitude in the early stage of hydrate depressurization indicates that hydrate in clay-bearing sediments is weakly cemented to the sediments, which is prone to stratigraphic *** findings of this study offer guidance for hydrate resource assessments in clay-bearing sediments as well as geologic risk estimations during hydrate mining.

关键词： Gas hydrate Bentonite Illite P-wave velocity Amplitude

Precisely modulating covalent and coordination bonds in the porous network for highly selective metal ion extraction

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Science China Chemistry 2024年第4期67卷 1039-1040页

作者： Jie Li xiao Feng Beijing Key Laboratory of Photoelectronic/Electrophotonic Conversion Materials Key Laboratory of Cluster ScienceMinistry of EducationAdvanced Technology Research Institute(Jinan)Frontiers Science Center for High Energy MaterialSchool of Chemistry and Chemical EngineeringBeijing Institute of TechnologyBeijing 100081China

Scandium(Sc)is recognized as a“strategic”and“critical”element by several countries,including the *** Russia,owing to its wide range of applications in high-tech fields such as superconductivity,alloys,lasers,nucle... 详细信息

关键词： alloys coordination network

Characterization of SH3GLB1 in the Checkfor auditory system and its potential role in updates mitophagy

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Genes & Diseases 2024年第4期11卷 61-64页

作者： Xue Gao Weiqian Wang Jincao Xu Shasha Huang Kun Yang Jinyuan Yang Yijin Chen Guojian Wang Mingyu Han Zhendong Wang dongyang Kang Yongyi Yuan Pu Dai College of Otolaryngology Head and Neck Surgery Chinese PLA General HospitalChinese PLA Medical SchoolBeijing 100853China National Clinical Research Center for Otolaryngologic Diseases State Key Lab of Hearing ScienceMinistry of EducationBeijing 100853China Beijing Key Lab of Hearing Impairment Prevention and Treatment Chinese PLA Medical SchoolBeijing 100853China Department of Otolaryngology PLA Rocket Force Characteristic Medical CenterBeijing 100088China

Mitochondria energize the inner ear to maintain the cochlear potential createdbythe striavascularis,assist the motility of outer hair cells,perform synaptic processes,and maintain the spontaneous and sound-driven discharges of the spiral ganglion neurons(SGNs).Mitophagy deficiencies induce the accumulation of damaged organelles and mitochondria in cells and are a primary cause of drug-induced hearing loss.

关键词： auditory maintain potential