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Probing the electric double layer structure at nitrogen-doped graphite electrodes by constant-potential molecular dynamics simulations

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Journal of Energy Chemistry 2024年第6期93卷 299-305,I0008页

作者： Legeng yu Nan Yao yu-Chen Gao Zhong-Heng fu Bo jiang Ruiping Li Cheng Tang Xiang Chen Tsinghua Center for Green Chemical Engineering Electrification(CCEE) Department of Chemical EngineeringTsinghua UniversityBeijing 100084China Beijing Advanced Innovation Center for Materials Genome Engineering Institute for Advanced Materials and TechnologyUniversity of Science and Technology BeijingBeijing 100083China National Materials Corrosion and Protection Data Center University of Science and Technology BeijingBeijing 100083China Ordos Carbon Neutral Research and Application Co. Ltd.Ordos 017010Inner Mongoli1China Institute for Carbon Neutrality Tsinghua UniversityBeijing 100084China Center for Next-Generation Energy Materials and School of Chemical Engineering Sungkyunkwan University2066 Seobu-roJangan-guSuwon-siGyeonggi-do 16419Republic of Korea

Electric double layer(EDL)is a critical topic in electrochemistry and largely determines the working performance of lithium ***,atomic insights into the EDL structures on heteroatom-modified graphite anodes and EDL evolution with electrode potential are very ***,a constant-potential molecular dynamics(CPMD)method is proposed to probe the EDL structure under working conditions,taking N-doped graphite electrodes and carbonate electrolytes as an *** interface model was developed,incorporating the electrode potential and atom *** a result,an insightful atomic scenario for the EDL structure under varied electrode potentials has been established,which unveils the important role of doping sites in regulating both the EDL structures and the following electrochemical reactions at the atomic ***,the negatively charged N atoms repel the anions and adsorb Li~+at high and low potentials,*** preferential adsorption suggests that Ndoped graphite can promote Li~+desolvation and regulate the location of Li~+*** CPMD method not only unveils the mysterious function of N-doping from the viewpoint of EDL at the atomic level but also applies to probe the interfacial structure on other complicated electrodes.

关键词： Lithium batteries Graphite N-doping Electric double layer Molecular dynamics Constant potential method Electrode potential

Porous S-doped carbon nitride foam with accelerated charge dynamics for synchronous photocatalytic hydrogen production and highly selective oxidation of amines

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Nano Research 2024年第8期17卷 6860-6869页

作者： yu He Aiping Wu Nan Wang Ying Xie Chungui Tian Honggang fu Key Laboratory of functional Inorganic Material Chemistry(Ministry of Education of the People’s Republic of China) Heilongjiang UniversityHarbin 150080China

Photocatalytic hydrogen evolution coupled with organic oxidation holds great promise for converting solar energy into high-valueadded chemicals,but it is hampered by sluggish charge dynamics and limited redox ***,a porous S-doped carbon nitride(S-C_(3)N_(4−y))foam assembled from ultrathin nanosheets with rich nitrogen vacancies was synthesized using a molecular selfassembly *** S dopants and N vacancies synergistically adjusted the band structure,facilitating light absorption and enhancing the oxidation ***,the ultrathin nanosheets and porous structure provided more exposed active sites and facilitated mass and charge ***,S-C_(3)N_(4−y) foam exhibited enhanced photocatalytic activities for synchronous hydrogen evolution(4960μmol/(h·g))and benzylamine oxidation to N-benzylidenebenzylamine(4885μmol/(h·g))with high selectivity of>99%,which were approximately 17.6 and 72.9 times higher than those of bulk CN,*** photocatalytic coupling pairing reaction promotes the water splitting by consuming H2O2,thereby improving the hydrogen evolution efficiency and achieving the production of high value-added *** study provides an effective route for regulating the morphology and band structure of carbon nitride for synthesizing highly valuable chemicals.

关键词： photocatalysis S-doped carbon nitride band structure regulation hydrogen evolution coupled with benzylamine oxidation reaction mechanism

How interfacial electron-donating defects influence the structure and charge of gold nanoparticles on TiO_(2)support

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Nano Research 2024年第7期17卷 5965-5974页

作者： Guang-Jie Xia yu fu Wei Cao Jun Li Yang-Gang Wang Department of Chemistry and Guangdong Provincial Key Laboratory of Catalysis Southern University of Science and TechnologyShenzhen 518055China School of Physical Sciences Great Bay UniversityDongguan 523000China Department of Chemistry Tsinghua UniversityBeijing 100084China

The reduction degree of TiO_(2)support is critical to the performances of metal *** many previous theoretical calculations,only the bridge oxygen vacancy(Ov)was considered as the electron-donating defect on reduced rutile TiO_(2)(r-TiO_(2−x))***,titanium adatoms(Tiad.),oxidized titanium islands(***),and acid hydroxyls(ObrH)also exist at the metal/support *** conducting density functional theory(DFT)calculations and ab initio molecular dynamics(AIMD)simulations,we compared r-TiO_(2−x)surfaces with Ov,Tiad.,***,and ObrH sites loaded with Au nanoparticles(NPs).The results showed the Au NPs were oxygen-phobic but titanium-philic,resulting in wetting of Ov and *** short contact with *** and *** Bader charges of Au NPs(QM)showed a good linear relationship with the ideal number of donating electrons(Ne)from the defective sites(QM=−KeNe+QM,S),demonstrating the intrinsic electron allocation at the *** Ov,Tiad.,and *** exhibited similar slopes(Ke),relatively steeper than that of *** means in the scope of Au NP charge state,the *** *** have a close electron-donating ability with Ov,but the ObrH donates relatively fewer *** linear relationship can be extended approximately to other *** higher the metal work function,the steeper the Ke for easier electron donation from defective *** stronger the metal oxygen affinity,the more positive the intercept(QM,S).That explains the easy generation of metallic or negative Pt and Au NPs on r-TiO_(2−x),but hard for Cu and Zn in *** provides theoretical guidance for regulating the charge of metal NPs over TiO_(2−x)supports.

关键词： metal-support interaction titanium oxide oxygen vacancy surface hydroxyl titanium adatom

In-situ measurement via the flow-through method and numerical simulations for radon exhalation during measurements of the radon exhalation rate

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Nuclear Science and Techniques 2024年第7期35卷 192-207页

作者： Ming Xia Yong-Jun Ye Shan-Wei Shang Ting yu Dai-jia Chen School of Resources Environment and Safety Engineering University of South ChinaHengyang421001China Key Discipline Laboratory for National Defense for Biotechnology in Uranium Mining and Hydrometallurgy University of South ChinaHengyang421001China

Small-scale measurements of the radon exhalation rate using the flow-through and closed-loop methods were conducted on the surface of a uranium tailing pond to better understand the differences between the two *** abnormal radon exhalation behavior was observed,leading to computational fluid dynamics(CFD)-based simulations in which dynamic radon migration in a porous medium and accumulation chamber was *** on the in-situ experimental and numerical simulation results,variations in the radon exhalation rate subject to permeability,flow rate,and insertion depth were quantified and *** in-situ radon exhalation rates measured using the flow-through method were higher than those measured using the closed-loop method,which could be explained by the negative pressure difference between the inside and outside of the chamber during the *** consistency of the variations in the radon exhalation rate between the experiments and simulations suggests the reliability of CFD-based techniques in obtaining the dynamic evolution of transient radon exhalation rates for diffusion and convection at the porous medium-air *** synergistic effects of the three factors(insertion depth,flow rate,and permeability)on the negative pressure difference and measured exhalation rate were quantified,and multivariate regression models were established,with positive correlations in most cases;the exhalation rate decreased with increasing insertion depth at a permeability of 1×10^(−11) m^(2).CFD-based simulations can provide theoretical guidance for improving the flow-through method and thus achieve accurate measurements.

关键词： Radon exhalation Flow-through Numerical simulation Accumulation chamber Multivariate regression

A direct electrochemical biosensor for rapid glucose detection based on nitrogen-doped carbon nanocages

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Rare Metals 2024年第5期43卷 2184-2192页

作者： Lan-Lan Li yu Zhao Li-jia Pan jian-Bin Xu Yi Shi College of Mechanical and Electrical Engineering Henan Agricultural UniversityZhengzhou 450002China School of Electronic Science and Engineering Collaborative Innovation Center of Advanced MicrostructuresNanjing UniversityNanjing210093China Department of Electronic Engineering The Chinese University of HongKongHongkong 999077China

Given the increasing number of diabetic patients,rapid and accurate detection of glucose in body fluids is *** study developed a direct electrochemical biosensor for glucose based on nitrogen-doped carbon nanocages(NCNCs).NCNCs possess a large specific surface area of 1395 m^(2)·g^(-1),a high N atomic content of 9.37%and good biocompatibility,which is favorable for enzyme loading and electron *** surface average concentration of electroactive glucose oxidase on NCNCs was 2.82×10^(-10)mol·cm^(-2).The NCNC-based direct electrochemical biosensor exhibited a high sensitivity of 13.7μA·(mmol·L^(-1))^(-1)·cm^(-2),rapid response time of 5 s and an impressive electron-transferrate constant(ks)of 1.87 s^(-1).furthermore,we investigated an NCNC-based direct electron transfer(DET)biosensor for sweat glucose detection,which demonstrated tremendous promise for non-invasive wearable diabetes diagnosis.

关键词： Direct electron transfer(DET) Nitrogen-doped carbon nanocages(NCNCs) Glucose oxidase Biosensor

Analysis of mechanical strengths of extreme line casing joint considering geometric, material, and contact nonlinearities

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Petroleum Science 2024年第3期21卷 1992-2004页

作者： Ji-yun Zhang Chi Peng jian-Hong fu Quan Cao yu Su jian-yun Pang Zi-Qiang yu Petroleum Engineering School Southwest Petroleum UniversityChengdu610500SichuanChina Engineering Technology Research Institute of CNPC Southwest Oil and Gas Field Company Chengdu610017SichuanChina

To address the challenges associated with difficult casing running,limited annular space,and poor cementing quality in the completion of ultra-deep wells,the extreme line casing offers an effective solution over conventional ***,due to its smaller size,the joint strength of extreme line casing is reduced,which may cause failure when running in the *** address this issue,this study focuses on the CST-ZTΦ139.7 mm×7.72 mm extreme line casing and employs the elastic-plastic mechanics to establish a comprehensive analysis of the casing joint,taking into account the influence of geometric and material nonlinearities.A finite element model is developed to analyze the forces and deformations of the extreme line casing joint under axial tension and external collapse *** model investigates the stress distribution of each thread tooth subjected to various tensile forces and external ***,the tensile strength and crushing strength of the extreme line casing joint are determined through both analytical and experimental *** findings reveal that,under axial tensile load,the bearing surface of each thread tooth experiences uneven stress,with relatively high equivalent stress at the root of each thread *** end thread teeth are valuable spots for *** is observed that the critical fracture axial load of thread decreases linearly with the increase of thread tooth *** external pressure,the circumferential stress is highest at the small end of the external thread,leading to yield *** tensile strength of the joint obtained from the finite element model exhibits a relative error of less than 7%compared to the analytical and experimental values,proving the reliability of the finite element *** tensile strength of the joint is 3091.9 k ***,in terms of anti-collapse capability,the joints demonstrate higher resistance to collapse compared to the casing body,which is consistent with the test resul

关键词： Extreme line casing Elastic-plastic mechanics Finite element analysis Tensile strength Collapse strength

Approximate Synchronization of Multi-Agent Systems over Finite Fields

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Journal of Systems Science & Complexity 2024年第4期37卷 1561-1580页

作者： yu Miao FENG Jun-e XIA jianwei fu Shihua SHEN Hao School of Mathematical Sciences Liaocheng UniversityLiaocheng 252059China School of Mathematics Shandong UniversityJinan 250100China School of Electrical and Information Engineering Anhui University of TechnologyMaanshan 243002China

In this paper,the approximate synchronization of leader-follower multiagent systems(MASs) over finite fields is studied in regard to local and global ***,the approximately synchronous state set(ASSS) is ***,combined with ASSS and transient periods,some criteria for the local and global approximate synchronization of systems are ***,the algorithms for calculating the maximum approximately synchronous basin(MASB) and the maximum control invariant set(MCIS) are ***,the global approximate synchronization of the system is achieved by designing the state feedback control,and a design algorithm of the controller using the truth matrix method is ***,the results of approximate synchronization are degenerated to complete ***,two examples are shown to demonstrate the results of this paper.

关键词： Approximate synchronization finite field multiagent system semi-tensor product state feedback control

Effect of micro-Al_(2)O_(3) powders on oxidation and corrosion behaviors of low-carbon MgO-C refractories

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Journal of Iron and Steel Research International 2024年第6期31卷 1522-1534页

作者： Yang Chen Zeng-yi Li Hao-bo Tan yu-ran fu Jun Ding Cheng-ji Deng Chao yu School of Materials Science and Engineering Hunan Institute of TechnologyHengyang 421002HunanChina The State Key Laboratory of Refractories and Metallurgy Wuhan University of Science and TechnologyWuhan 430081HubeiChina

To solve the problem of poor high-temperature service performance caused by low carbonization of MgO-C refractories,low-carbon MgO–C refractories with excellent thermal shock,oxidation and corrosion resistances were successfully designed by using SiC whiskers as reinforcing phases and introducing micro-Al_(2)O_(3) powders as *** results indicated that the addition of micro-Al_(2)O_(3) powders optimized the internal structure of the material,like the columnar β-Si_(3)N_(4) with a stepped distribution and the mosaic structure formed between granular and flaky Mg_(2)SiO_(4),which synergistically strengthened and toughened the material and gave the material excellent mechanical properties and thermal shock ***,the cold modulus of rupture and cold crushing strength after thermal shock were increased by 4.1 and 20.3 MPa,***,the addition of micro-Al_(2)O_(3) powders promoted the formation of fine particles of Mg_(2)SiO_(4),MgAl_(2)O_(4) and MgO,as well as a dense protective layer of Mg_(2)SiO_(4) in the material under high-temperature ***,spinel and high-temperature solid solution were formed in the corrosion *** oxidation and corrosion resistances were greatly improved by 41%and 15%,respectively.

关键词： Low-carbon MgO-C refractory Oxidation resistance Corrosion resistance Thermal shock resistance Micro-Al_(2)O_(3)powder

Design and Cryogenic Performance of a Hexapod Platform for a Large Ground-based Wide Field Survey Telescope

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Research in Astronomy and Astrophysics 2024年第1期24卷 178-187页

作者： Yang yu Xue-Wen Wang yu Zhang jia-Lin Sun Zhen-Bang Xu jian-Li Wang Changchun Institute of Optics Fine Mechanics and PhysicsChinese Academy of SciencesChangchun 130033China Chinese Academy of Sciences Key Laboratory of On-orbit Manufacturing and Integration for Space Optics System Changchun 130033China University of Chinese Academy of Sciences Beijing 100049China

The thermal gradient is an important factor that causes degradation to the image quality of telescopes. In order to ensure the accurate alignment of the primary focus unit and the primary mirror, the hexapod platform(as a corrector) is investigated in this paper. First, a ground-based telescope with 2.5 m aperture and 3.5 deg field of view is described. The telescope is under construction, and it is expected to be finished in 2023. Second, the hexapod platform with flexure hinges utilized to adjust the primary focus unit is proposed, which is applied as a ***, the inverse kinematics of the platform is established and an open-loop control system is built based on ***, the cryogenic performance test for the hexapod platform is performed. The experimental results show that the resolution and repeatability of the translation for the hexapod platform can be achieved at the micrometer *** resolution and repeatability of the rotation can be achieved at the arc-second level. Therefore, the cryogenic performance of the hexapod platform can meet the optical imaging requirements of the wide-field ground-based telescope. The kinematic analysis and cryogenic performance tests in the paper provide a technical reference for the precise alignment of the primary focus unit and the primary mirror, which can improve the imaging quality of the telescope.

关键词： methods:miscellaneous space vehicles:instruments telescopes miscellaneous