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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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Integrating sequence and graph information for enhanced drug-target affinity prediction

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Science China(Information Sciences) 2024年第2期67卷 325-326页

作者： Haohuai HE Guanxing chen Calvin yu-Chian chen Artificial Intelligence Medical Research Center School of Intelligent Systems EngineeringShenzhen Campus of Sun Yat-sen University

Drug discovery is a pivotal discipline involving the identification and development of innovative pharmaceuticals designed to combat a wide array of illnesses. It plays a crucial role in advancing global health outcomes and improving the standard of living for individuals worldwide. However,drug discovery often relies on laborious in vitro experiments,

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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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Wellbore-heat-transfer-model-based optimization and control for cooling downhole drilling fluid

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Petroleum Science 2024年第3期21卷 1955-1968页

作者： Chao Wang He Liu Guo-Wei yu chen yu Xian-Ming Liu Peng Huang Yangtze University Jingzhou434023HubeiChina State Key Laboratory of Petroleum Resources and Engineering China University of Petroleum(Beijing)Beijing2249China CNPC Bohai Drilling Engineering Co. LtdTianjin300280China Exploration Development and Construction Engineering Division of PetroChina Jidong Oilfield Company Tangshan63200HebeiChin Henan University of Urban Construction Pingdingshan467036HenanChina

To address the two critical issues of evaluating the necessity of implementing cooling techniques and achieving real-time temperature control of drilling fluids underground in the current drilling fluid cooling technology,we first established a temperature and pressure coupled downhole heat transfer model,which can be used in both water-based and oil-based drilling ***,fourteen factors,which could affect wellbore temperature,were *** on the standard deviation of the downhole temperature corresponding to each influencing factor,the influence of each factor was *** influencing factors that can be used to guide the drilling fluid's cooling technology were drilling fluid thermal conductivity,drilling fluid heat capacity,drilling fluid density,drill strings rotation speed,pump rate,viscosity,ROP,and injection *** nondominated sorting genetic algorithm was used to optimize these six parameters,but the optimization process took 182 *** these eight parameters'influence rules with the nondominated sorting genetic algorithm can reduce the optimization time to 108 ***,the downhole temperature has been demonstrated to increase with the inlet temperature increasing linearly under quasi-steady *** this law and PID,the downhole temperature can be controlled,which can reduce the energy for cooling the surface drilling fluid and can ensure the downhole temperature reaches the set value as soon as possible.

关键词： Drilling Cooling Influencing factors Analysis Optimization Control

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Microstructure recognition of steels by machine learning based on visual attention mechanism

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Journal of Iron and Steel Research International 2024年第4期31卷 909-923页

作者： Xing-yu chen Lin cheng cheng-yang Hu yu-peng Zhang Kai-ming Wu The State Key Laboratory of Refractories and Metallurgy Hubei Province Key Laboratory of Systems Science on Metallurgical ProcessingInternational Research Institute for Steel TechnologyCollaborative Center on Advanced SteelsWuhan University of Science and TechnologyWuhan 430081HubeiChina Metals Valley and Band(Foshan)Metallic Composite Materials Co. Ltd.Foshan 528000GuangdongChina

U-Net has achieved good performance with the small-scale datasets through skip connections to merge the features of the low-level layers and high-level layers and has been widely utilized in biomedical image segmentation as well as recent microstructure image segregation of the *** representative visual attention mechanism modules,named as squeeze-and-excitation networks,convolutional block attention module,and extended calibration algorithm,were intro-duced into the traditional U-Net architecture to further improve the prediction *** is found that compared with the original U-Net architecture,the evaluation index of the improved U-Net architecture has been significantly improved for the microstructure segmentation of the steels with the ferrite/martensite composite microstructure and pearlite/ferrite composite microstructure and the complex martensite/austenite island/bainite microstructure,which demonstrates the advantages of the utilization of the visual attention mechanism in the microstructure *** reasons for the accuracy improvement were discussed based on the feature maps analysis.

关键词： Microstructure recognition-Steel Machine learning Visual attention mechanism Visualization

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Azocalixarenes: a scaffold of universal excipients with high efficiency

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Science China Chemistry 2024年第5期67卷 1697-1706页

作者： yu-Xin yue Yi-Lin Lin Meng-Meng chen Han-Wen Tian Rong Ma Ze-Han Wang Fang-yuan chen yu-chen Pan Dong-Sheng Guo College of Chemistry State Key Laboratory of Elemento-Organic ChemistryKey Laboratory of Functional Polymer Materials(Ministry of Education)Frontiers Science Center for New Organic MatterCollaborative Innovation Center of Chemical Science and Engineering(Tianjin)Nankai UniversityTianjin 300071China

Excipients are important components of pharmaceutical preparations that affect their quality, safety, and efficacy. Macrocyclic receptors are a family of supramolecular excipients with several advantages, including molecular-level protection, small sizes,fast kinetics of host-guest recognition, and modular construction. With the continuous advances in the medical field, personalized and precision medicine requires the development of excipients with low dosages, integrated modifying effects, universality,and controlled release. To meet these requirements, we have developed a new family of macrocyclic excipients based on calixarenes by integrating their covalent(broad chemical design space) and noncovalent(wide range of substrates) ***, azocalixarenes(Azo CAs) were designed, showing high binding affinities to a broad spectrum of active pharmaceutical ingredients(APIs), selectivity to interferents, and responsiveness to hypoxic microenvironments. Due to their highly efficient and controllable recognition, Azo CAs serve as low-dose excipients for 30 APIs. Molecular encapsulation by Azo CAs results in the integrated modification of the physicochemical properties of APIs, including solubility, stability, bioavailability,and biocompatibility. Moreover, Azo CAs can be reduced by azoreductases overexpressed in hypoxic microenvironments,leading to the controlled release of APIs. Collectively, Azo CA excipients have broad application prospects for a series of diseases such as enteritis, arthritis, stroke, cancer, bacterial infection and kidney injury, with diverse therapeutic modalities,including chemotherapy, photodynamic therapy, photothermal therapy, immunotherapy, boron neutron capture therapy, radiotherapy, fluorescence imaging, and their combinations.

关键词： supramolecular chemistry host-guest systems excipient calixarene molecular recognition

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