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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

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Advances in large viewing angle and achromatic 3D holography

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Light(Science & Applications) 2024年第7期13卷 1224-1225页

作者： Jiaming Huang yu chen Guixin Li Department of Materials Science and Engineering Southern University of Science and TechnologyShenzhen 518055China Institute for Applied Optics and Precision Engineering Southern University of Science and TechnologyShenzhen 518055China

Optical holography is a promising technique to achieve a naked-eye 3D ***,the narrow viewing angle and chromatic aberration are the two key issues that usually limit the holographic display performance.A recent work proposes a novel way to circumvent these constraints by introducing a color liquid crystal grating into a timesequenced holography system.

关键词： angle chromatic holographic

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Near real-time gravitational wave data analysis of the massive black hole binary with TianQin

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Science China(Physics,Mechanics & Astronomy) 2024年第7期67卷 175-186页

作者： Hong-yu chen Xiang-yu Lyu En-Kun Li Yi-Ming Hu MOE Key Laboratory of TianQin Mission TianQin Research Center for Gravitational Physics&School of Physics and AstronomyFrontiers Science Center for TianQinGravitational Wave Research Center of CNSASun Yat-sen University(Zhuhai Campus)Zhuhai 519082China

Space-borne gravitational wave(GW)detectors can detect the merger of massive black *** early warning and localization of GW events before merging can be used to inform electromagnetic telescopes and conduct multimessenger ***,this requires real-time data transmission and analysis *** geocentric orbit of the space-borne GW detector Tian Qin makes it possible to conduct real-time data *** this study,we develop a search and localization pipeline for massive black hole binaries(MBHBs)with Tian Qin under both regular and real-time data transmission *** demonstrate that,with real-time data transmission,MBHBs can be accurately localized on the *** the approaching merger,each analysis can be finished in only 40 *** an MBHB system at a distance of 1 Gpc,if we receive data every hour,then we can pinpoint its location to within less than 1 deg^(2)on the final day before the merger.

关键词： gravitational wave detectors and experiments black holes data analysis algorithms and implementation data management

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Automated Identification of Ordered Phases for Simulation Studies of Block Copolymers

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Chinese Journal of Polymer Science 2024年第5期42卷 683-692,I0011页

作者： yu-chen Zhang Wei-Ling Huang Yi-Xin Liu State Key Laboratory of Molecule Engineering of Polymers Department of Macromolecular ScienceFudan UniversityShanghai200433China

In unit cell simulations,identification of ordered phases in block copolymers(BCPs)is a tedious and time-consuming task,impeding the advancement of more streamlined and potentially automated research *** this study,we propose a scattering-based automated identification strategy(SAIS)for characterization and identification of ordered phases of BCPs based on their computed scattering *** approach leverages the scattering theory of perfect crystals to efficiently compute the scattering patterns of periodic morphologies in a unit *** the first stage of the SAIS,phases are identified by comparing reflection conditions at a sequence of Miller *** confirm or refine the identification results of the first stage,the second stage of the SAIS introduces a tailored residual between the test phase and each of the known candidate ***,our strategy incorporates a variance-like criterion to distinguish background species,enabling its extension to multi-species BCP *** has been demonstrated that our strategy achieves exceptional accuracy and robustness while requiring minimal computational ***,the approach allows for real-time expansion and improvement to the candidate phase library,facilitating the development of automated research workflows for designing specific ordered structures and discovering new ordered phases in BCPs.

关键词： Block copolymer Phase identification Scattering function

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Organic interfacial engineering of gold nanowires for selective glycerol electrooxidation

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Chinese Chemical Letters 2024年第3期35卷 502-507页

作者： Zhe Wang Qingling Hong Boqiang Miao Tianjiao Wang yu Ding Pujun Jin Pei chen yu chen Key Laboratory of Macromolecular Science of Shaanxi Province Key Laboratory of Applied Surface and Colloid Chemistry(Ministry of Education)Shaanxi Key Laboratory for Advanced Energy DevicesSchool of Materials Science and EngineeringShaanxi Normal UniversityXi'an 710062China

The selective electrochemical conversion of glycerol into value-added products is a green and sustainable strategy for the biomass *** this work,Au nanowires(Au-NW)modified with polyethyleneimine(PEI)molecule(Au-NW@PEI)is obtained by an up-bottom post-modification *** characterization,molecular dynamics simulation and density functional theory demonstrate that the loose-packed PEI monolayer firmly and uniformly distribute on the Au-NW surface due to the strong Au-N *** experiments and product analysis display that PEI modification significantly enhance the electro-activity of Au-NW for the glycerol electro-oxidation reaction(GEOR)due to the electronic ***,the steric hindrance and electrostatic effect of PEI layer make the optimizing adsorption of intermediates ***,the selectivity of C3 product glyceric acid over Au-NW@PEI is increased by nearly 20%.The work thus indicates that the rational design of metal-organic interface can effectively elevate the electro-activity and selectivity of Au nanostructures,which may have wide application in biomass development.

关键词： Glycerol electrooxidation reaction Organic interface engineering Gold-based nanomaterials Electrocatalysis Selectivity

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Mechanism of selective laser trabeculoplasty:a systemic review

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International Journal of Ophthalmology(English edition) 2024年第5期17卷 963-968页

作者： yu-Feng chen Wen Zeng Department of Ophthalmology Zhongnan Hospital of Wuhan UniversityWuhan 430071Hubei ProvinceChina

Although selective laser trabeculoplasty(SLT)is a recognized method for the treatment of glaucoma,the exact changes in the target tissue and mechanism for its intraocular pressure lowing effect are still *** purpose of this review is to summarize the potential mechanisms of SLT on trabecular meshwork both in vivo and in vitro,so as to reveal the potential mechanism of *** may induce immune or inflammatory response in trabecular meshwork(TM)induced by possible oxidative damage etc,and remodel extracellular *** may also induce monocytes to aggregate in TM tissue,increase Schlemm’s canal(SC)cell conductivity,disintegrate cell junction and promote permeability through autocrine and paracrine *** provides a theoretical basis for SLT treatment in glaucoma.

关键词： mechanisms selective laser trabeculoplasty glaucoma trabecular meshwork

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A Strong, Tough, and Self-Healing Strengthening Thioctic Acid-based Elastomer for Highly Reliable Flexible Strain Sensor

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Chinese Journal of Polymer Science 2024年第10期42卷 1610-1618页

作者： Xin-yu chen yu-Bing Fu Xue-Ling Yan Lan Liu School of Materials Science and Engineering Key Lab of Guangdong Province for High Property and Functional Polymer Materials South China University ofTechnology

Elastomers with high strength and toughness, excellent self-healing properties, and biocompatibility have broad application prospects in wearable electronics and other fields, but preparing it remains a challenge. In this work, we propose a highly adaptable strategy by introducing the small molecule crosslinking agent of triethanolamine (TEA) to the poly(thioctic acid)(PTA) chains and preparing the PAx Ey elastomers using a simple synthesis step. This strategy stabilizes the PTA chains by constructing multiple non-covalent cross-linked dynamic networks, endowing materials with excellent strength and toughness (tensile strength of 288 kPa, toughness of 278.2 kJ/m3), admirable self-healing properties (self-healing efficiency of 121.6%within 7 h at 70°C), and good biocompatibility. The PAx Ey elastomers can also be combined with MWNTs to become flexible strain sensors, which can be used to monitor human joint movements with high sensitivity, repeatable responses, and stability.

关键词： Flexible strain sensor Ion clusters Multiple dynamic networks Self-healing strengthening Thioctic acid

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Scenario Modeling-Aided AP Placement Optimization Method for Indoor Localization and Network Access

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China Communications 2024年第3期21卷 37-50页

作者： Pan Hao chen yu Qi Xiaogang Liu Meili School of Mathematics and Statistics Xidian UniversityXi’an 710126China Science and Technology on Near-Surface Detection Laboratory Wuxi 214035China School of Software Nanchang Hangkong UniversityNanchang 330063China

Owing to the ubiquity of wireless networks and the popularity of WiFi infrastructures,received signal strength(RSS)-based indoor localization systems have received much *** placement of access points(APs)significantly influences localization accuracy and network ***,the indoor scenario and network access are not fully considered in previous AP placement optimization *** study proposes a practical scenario modelingaided AP placement optimization method for improving localization accuracy and network *** order to reduce the gap between simulation-based and field measurement-based AP placement optimization methods,we introduce an indoor scenario modeling and Gaussian process-based RSS prediction *** that,the localization and network access metrics are implemented in the multiple objective particle swarm optimization(MOPSO)solution,Pareto front criterion and virtual repulsion force are applied to determine the optimal AP ***,field experiments demonstrate the effectiveness of the proposed indoor scenario modeling method and RSS prediction model.A thorough comparison confirms the localization and network access improvement attributed to the proposed anchor placement method.

关键词： indoor localization MOPSO network access RSS prediction

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A UWB/IMU-Assisted Fingerprinting Localization Framework with Low Human Efforts

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China Communications 2024年第6期21卷 40-52页

With the rapid development of smart phone,the location-based services(LBS)have received great attention in the past *** to the widespread use of WiFi and Bluetooth devices,Received Signal Strength Indication(RSSI)fingerprintbased localization method has obtained much development in both academia and *** this work,we introduce an efficient way to reduce the labor-intensive site survey process,which uses an UWB/IMU-assisted fingerprint construction(UAFC)and localization framework based on the principle of Automatic radio map generation scheme(ARMGS)is proposed to replace the traditional manual *** be specific,UWB devices are employed to estimate the coordinates when the collector is moved in a reference point(RP).An anchor self-localization method is investigated to further reduce manual measurement work in a wide and complex environment,which is also a grueling,time-consuming process that is lead to artificial ***,the measurements of IMU are incorporated into the UWB localization algorithm and improve the label accuracy in *** addition,the weighted k-nearest neighbor(WKNN)algorithm is applied to online localization ***,filed experiments are carried out and the results confirm the effectiveness of the proposed approach.

关键词： indoor localization machine learning ultra wideband WiFi fingerprint

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Centroid Hom-associative Algebras and Centroid Hom-Lie Algebras

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Acta Mathematica Sinica,English Series 2024年第4期40卷 935-961页

作者： yu Xiu BAI Leonid A.BOKUT yu Qun chen Ze Rui ZHANG Department of Mathematics Teaching Guangzhou Civil Aviation CollegeGuangzhou 510403P.R.China Sobolev Institute of Mathematics Novosibirsk 630090Russia Novosibirsk State University Novosibirsk 630090Russia School of Mathematical Sciences South China Normal UniversityGuangzhou 510631P.R.China

In this article,we construct free centroid hom-associative algebras and free centroid hom-Lie *** also construct some other relatively free centroid hom-associative algebras by applying the Gr?bner-Shirshov basis theory for(unital)centroid hom-associative ***,we prove that the"Poincaré-Birkhoff-Witt theorem"holds for certain type of centroid hom-Lie algebras over a field of characteristic 0,namely,every centroid hom-Lie algebra such that the eigenvectors of the mapβlinearly generates the whole algebra can be embedded into its universal enveloping centroid hom-associative algebra,and the linear basis of the universal enveloping algebra does not depend on the multiplication table of the centroid hom-Lie algebra under consideration.

关键词： Centroid hom-Lie algebra centroid hom-associative algebra Gr?bner-Shirshov basis

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