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Single transition-metal atoms anchored on a novel Diracdispersiveπ-πconjugated holey graphitic carbon nitride substrate:computational screening toward efficient bifunctional OER/ORR electrocatalysts

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Rare Metals 2024年第8期43卷 3819-3832页

作者： chun-Yao Fang Xi-Hang Zhang Qiang Zhang Di Liu Xiao-Meng Cui Jing-cheng Xu cheng-Long Shi Meng-yu Yang College of Science University of Shanghai for Science and TechnologyShanghai 200093China School of Materials and Chemistry University of Shanghai for Science and TechnologyShanghai 200093China

Nonprecious-metal-group single-metal-atom catalysts with bifunctional catalytic capabilities toward the oxygen evolution reaction(OER)and oxygen reduction reaction(ORR)are highly sought after in energy-conversion and storage ***,producing renewable and sustainable energy sources remains ***,single-transition metal atoms anchored onπ-πconjugated two-dimensional(2D)graphitic carbon nitride substrates formπ-d conjugated conductive channels that enhance the overall electrocatalytic ***,firstprinciples calculations were carried out to design and demonstrate a novel macropore graphitic carbon nitride(gC_(10)N_(3))as a promising 2D electrocatalyst substrate to support single-transition metal(TM,from Sc to Au).The"donation-acceptance"charge interaction in the TM-N_(2)moiety effectively balances the adsorption strength of oxygenated intermediates in Ni@g-C_(10)N_(3)and Rh@gC_(10)N_3,making them effective bifunctional OER/ORR electrocatalysts with IrO_(2)/Pt-beyond overpotentials being as low as 0.39/0.38 V and 0.54/0.44 V,***,they possess high stability and conductivity and are less susceptible to oxidation and corrosion under working *** guarantees high activity under ambient ***,the origin of the OER/ORR activity of TM@g-C_(10)N_(3) is explained using multilevel descriptors:intrinsic(p,Bader charge,integral crystal orbital Hamilton population(ICOHP),bond length,and d-band center(εd).In particular,for optimal Ni@g-C_(10)N_(3),the clear hybridization between the Ni-d orbital and surface O-p orbital causes the paired electrons to occupy the bonding *** enables OH~*to be adsorbed on the Ni@g-C_(10)N_(3),thereby achieving the highest catalytic performance.

关键词： First-principles calculation Oxygen evolution reaction Oxygen reduction reaction Bifunctional electrocatalysts Single-metal-atom electrocatalysts

A possible probe to neutron-skin thickness by fragment parallel momentum distribution in projectile fragmentation reactions

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Nuclear Science and Techniques 2024年第6期35卷 114-119页

作者： chun-Wang Ma Yi-Jie Duan Ya-Fei Guo chun-yuan Qiao yu-Ting Wang Jie Pu Kai-Xuan cheng Hui-Ling Wei College of Physics Henan Normal UniversityXinxiang 453007China Institute of Nuclear Science and Technology Henan Academy of SciencesZhengzhou 450015China

Neutron-skin thickness is a key parameter for a neutron-rich nucleus;however,it is difficult to *** the framework of the Lanzhou Quantum Molecular Dynamics(LQMD)model,a possible probe for the neutron-skin thickness(δ_(np))of neutron-rich ^(48)Ca was studied in the 140A MeV ^(48)Ca+^(9)Be projectile fragmentation reaction based on the parallel momentum distribution(p∥)of the residual fragments.A Fermi-type density distribution was employed to initiate the neutron density distributions in the LQMD simulations.A combined Gaussian function with different width parameters for the left side(Γ_(L))and the right side(Γ_(R))in the distribution was used to describe the p∥of the residual *** neutron-rich sulfur isotopes as examples,Γ_(L) shows a sensitive correlation withδ_(np) of ^(48)Ca,and is proposed as a probe for determining the neutron skin thickness of the projectile nucleus.

关键词： Neutron-skin thickness Projectile fragmentation Parallel momentum distribution Neutron-rich nucleus Quantum molecular dynamics model

Transition-Metal-Free Allylic Defluorination Cross-Electrophile Coupling Employing Rongalite

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Chinese Journal of Chemistry 2024年第12期42卷 1360-1366页

作者： Xiang-Long Chen chun-Yan Wu Dong-Sheng Yang Bo-cheng Tang Huai-yu Wang Zhi-cheng yu Anling Li Yan-Dong Wu An-Xin Wu National Key Laboratory of Green Pesticide International Joint Research Center for Intelligent Biosensor Technology and HealthCollege of ChemistryCentral China Normal UniversityWuhanHubei 430079China state Key Laboratory of Chemical Biology and Drug Discovery Department of Applied Biology and Chemical Technology The HongKong Polytechnic UniversityKowloonHong Kong SARChina Department of Clinical Laboratory Center for Gene Diagnosisand Program of Clinical Laboratory MedicineZhongnan Hospital of Wuhan UniversityWuhanHubei 430062China

Comprehensive Summary The conversion of CF3-alkenes to gem-difluoroalkenes using reductive cross-coupling strategy has received much attention in recent years,however,the use of green and readily available reducing salt to mediate these reactions remains to be *** this work,a concise construction of gem-difluoroalkenes,which requires neither a catalyst nor a metal reducing agent,was ***,a safe and inexpensive industrial product,was employed as both a radical initiator and *** procedure was compatible with both linear and cyclic diaryliodonium salts,enabling a wide variety of substrates(>70 examples).The utility of this approach was demonstrated through gram-scale synthesis and efficient late-stage functionalizations of anti-inflammatory drugs.

关键词： Defluoroarylation Transition metal free gem-Difluoroalkenes Rongalite Single electron transfer C-C coupling Redox reactions Cross-coupling

Enhanced Crystallization of Poly(butylene adipate-co-terephthalate)by a Self-assembly Nucleating Agent

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Chinese Journal of Polymer Science 2024年第5期42卷 663-674,I0010页

作者： cheng Zhou Kun Chen Zi-Heng Zhang Meng-Fan Jing chun-Tai Liu Chang-yu Shen Ya-Ming Wang State Key Laboratory of Structural Analysis Optimization and CAE Software for Industrial EquipmentNational Engineering Research Center for Advanced Polymer Processing TechnologyZhengzhou UniversityZhengzhou450002China

Poly(butylene adipate-co-terephthalate)(PBAT)is a promising biodegradable flexible polymer but suffers from slow crystallization rate,making it less attractive for some applications like the injection-molded products in comparison with low-density polyethylene(LDPE).This work aimed to accelerate the crystallization of PBAT by adding a self-assembly nucleating agent octamethylenedicarboxylic dibenzoylhydrazide(OMBH).PBAT/OMBH composites with various OMBH contents(0 wt%,0.5 wt%,0.7 wt%,1 wt%,2 wt%,3 wt%and 5 wt%)were prepared through *** effect of OMBH on the crystallization behavior,morphologies and mechanical properties of PBAT was *** highest nucleation efficiency value of 59.6%was achieved for PBAT with 0.7 wt%OMBH,much higher than that of 22.7%for PBAT with 0.7 wt%*** force microscopy results showed that OMBH formed fine fibers and induced the formation of transcrystalline layers of *** transform infrared spectroscopy(FTIR)combined with two-dimensional correlation spectra suggested that the intermolecular dipole-dipole N—H…O=C interactions but not hydrogen bond between OMBH and PBAT promoted the crystallization of PBAT in the initial period of *** presence of OMBH did not change the crystal form of PBAT but had positive contribution in enhancing its crystallinity and mechanical *** work is essential for preparing PBAT with high crystallization rate,enhancing its potential applications in injection-molded products.

关键词： Poly(butylene adipate-co-terephthalate) Biodegradable Self-assembly nucleating agent Crystallization

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

Proteomics Study of Benzene Metabolite Hydroquinone Induced Hematotoxicity in K562 Cells

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Biomedical and Environmental Sciences 2024年第4期37卷 341-353页

作者： JIN Yi Shan YI Zong chun ZHANG yu Jing RONG Long yu chun Hong School of Biological Science and Medical Engineering Beihang UniversityBeijing 100191China School of Engineering Medicine Beihang UniversityBeijing 100191China

Objective Hydroquinone(HQ),one of the phenolic metabolites of benzene,is widely recognized as an important participant in benzene-induced ***,there are few relevant proteomics in HQ-induced hematotoxicity and the mechanism hasn’t been fully understood *** In this study,we treated K562 cells with 40μmol/L HQ for 72 h,examined and validated protein expression changes by Label-free proteomic analysis and Parallel reaction monitoring(PRM),and performed bioinformatics analysis to identify interaction *** One hundred and eighty-seven upregulated differentially expressed proteins(DEPs)and 279 downregulated DEPs were identified in HQ-exposed K562 cells,which were involved in neutrophilmediated immunity,blood microparticle,and other GO terms,as well as the lysosome,metabolic,cell cycle,and cellular senescence-related *** on the 23 DEGs and 5 DEPs in erythroid differentiation-related pathways,we constructed the network of protein interactions and determined 6 DEPs(STAT1,STAT3,CASP3,KIT,STAT5B,and VEGFA)as main hub proteins with the most interactions,among which STATs made a central impact and may be potential biomarkers of HQ-induced *** Our work reinforced the use of proteomics and bioinformatic approaches to advance knowledge on molecular mechanisms of HQ-induced hematotoxicity at the protein level and provide a valuable basis for further clarification.

关键词： Hydroquinone Proteomics Hematotoxicity K562 cells

High-efficiency sodium storage of Co_(0.85)Se/WSe_(2) encapsulated in N-doped carbon polyhedron via vacancy and heterojunction engineering

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Carbon Energy 2024年第1期6卷 94-107页

作者： Ya Ru Pei Hong yu Zhou Ming Zhao Jian Chen Li Xin Ge Wei Zhang chun cheng Yang Qing Jiang Key Laboratory of Automobile Materials(Jilin University) Ministry of EducationSchool of Materials Science and EngineeringJilin UniversityChangchunChina Jilin Provincial International Cooperation Key Laboratory of High-Efficiency Clean Energy Materials Electron Microscopy CenterJilin UniversityChangchunChina

With the advantage of fast charge transfer,heterojunction engineering is identified as a viable method to reinforce the anodes'sodium storage ***,vacancies can effectively strengthen the Na+adsorption ability and provide extra active sites for Na+***,their synchronous engineering is rarely ***,a hybrid of Co_(0.85)Se/WSe_(2) heterostructure with Se vacancies and N-doped carbon polyhedron(CoWSe/NCP)has been fabricated for the first time via a hydrothermal and subsequent selenization *** aberration-corrected transmission electron microscopy confirms the phase interface of the Co_(0.85)Se/WSe_(2) heterostructure and the existence of Se *** functional theory simulations reveal the accelerated charge transfer and enhanced Na+adsorption ability,which are contributed by the Co_(0.85)Se/WSe_(2) heterostructure and Se vacancies,*** expected,the CoWSe/NCP anode in sodium-ion battery achieves outstanding rate capability(339.6 mAh g^(−1) at 20 A g^(−1)),outperforming almost all Co/W-based selenides.

关键词： Co_(0.85)Se/WSe_(2)heterostructure density functional theory simulations N-doped carbon polyhedron Se vacancies sodium-ion batteries

Advancements in machine learning for material design and process optimization in the field of additive manufacturing

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China Foundry 2024年第2期21卷 101-115页

作者： Hao-ran Zhou Hao Yang Huai-qian Li Ying-chun Ma Sen yu Jian shi Jing-chang cheng Peng Gao Bo yu Zhi-quan Miao Yan-peng Wei National Key Laboratory of Advanced Casting Technologies Shenyang Research Institute of Foundry Co.Ltd.CAMShenyang 110022China Department of Mechanical Engineering Tsinghua UniversityBeijing 100084China Key Laboratory of Space Physics Beijing 100076China School of Materials Science and Engineering Nanyang Technological University639798Singapore

Additive manufacturing technology is highly regarded due to its advantages,such as high precision and the ability to address complex geometric ***,the development of additive manufacturing process is constrained by issues like unclear fundamental principles,complex experimental cycles,and high *** learning,as a novel artificial intelligence technology,has the potential to deeply engage in the development of additive manufacturing process,assisting engineers in learning and developing new *** paper provides a comprehensive overview of the research and applications of machine learning in the field of additive manufacturing,particularly in model design and process ***,it introduces the background and significance of machine learning-assisted design in additive manufacturing *** then further delves into the application of machine learning in additive manufacturing,focusing on model design and process ***,it concludes by summarizing and forecasting the development trends of machine learning technology in the field of additive manufacturing.

关键词： additive manufacturing machine learning material design process optimization intersection of disciplines embedded machine learning

Context Processing in Contextual and Cued Fear Extinction

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Neuroscience Bulletin 2024年第6期40卷 835-839页

作者： Yimu Zhang chun Xu yu Gu State Key Laboratory of Medical Neurobiology and MOE Frontiers Center for Brain Science Institutes of Brain ScienceFudan UniversityShanghai200032China Institute of Neuroscience State Key Laboratory of NeuroscienceCenter for Excellence in Brain Science and Intelligence TechnologyChinese Academy of SciencesShanghai200031China

Anxiety disorders such as post-traumatic stress disorder(PTSD)are prevalent mental disorders that disturb millions *** disorders often manifest as excessive fear,anxiety,and distress,significantly impacting daily *** fear extinction paradigms in animals were established decades ago and have been widely used in research,providing a scientific basis for exposure therapies for anxiety disorders in humans.

关键词： distress disorders traumatic