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On-demand reverse design of polymers with PolyTAO

npj Computational Materials 2024年第1期10卷 317-327页

作者： Haoke Qiu Zhao-Yan Sun State Key Laboratory of Polymer Physics and Chemistry&Key Laboratory of Polymer Science and Technology Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchun130022 JilinChina School of Applied Chemistry and Engineering University of Science and Technology of ChinaHefei230026 AnhuiChina

The forward screening and reverse design of drug molecules,inorganic molecules,and polymers with enhanced properties are vital for accelerating the transition from laboratory research to market ***,due to the scarcity of large-scale datasets,the discovery of polymers via materials informatics is particularly ***,scientists have developed various machine learning models for polymer structure-property relationships using only small polymer datasets,thereby advancing the forward screening process of ***,the success of this approach ultimately depends on the diversity of the candidate pool,and exhaustively enumerating all possible polymer structures through human imagination is ***,achieving on-demand reverse design of polymers is *** this work,we curate an immense polymer dataset containing nearly one million polymeric structure-property pairs based on expert knowledge.

关键词： property thereby inorganic

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Photocalibrated NO release from the zinc ion fiuorescent probe based on naphthalimide and its application in living cells

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Chinese Chemical Letters 2025年第4期36卷 323-326页

作者： Zhixiao Xiong Shanni Qiu Yuyu Wang Houna Duan Yi Xiao Yufang Xu Weiping Zhu Xuhong Qian State Key Laboratory of Bioreactor Engineering Shanghai Key Laboratory of Chemical BiologySchool of PharmacyEast China University of Science and TechnologyShanghai 200237China Shanghai Frontiers Science Center of Optogenetic Techniques for Cell Metabolism School of PharmacyEast China University of Science and TechnologyShanghai 200237China State Key Laboratory of Fine Chemicals Dalian University of TechnologyDalian 116024China

A highly sensitive zinc ion fiuorescent probe NOD-NY with controlled release of nitric oxide was designed,synthesized and used for tracking intracellular zinc ions in living A549 ***-NY was prepared from naphthalimide as the fiuorophore and N,N-bis(2-pyridylmethyl)amine as the zinc ion recognition receptor,the amide N atom of the naphthalimide was connected to *** the irradiation of ultraviolet light,NOD-NY can quantitatively release nitric oxide and generate a highly sensitive zinc ion probe Zn-HN,accompanied by a red-shift process of maximum ultraviolet absorption from 350 nm to 450 *** addition of Zn^(2+)to the solutions of Zn-HN,a remarkable fiuorescence enhancement was observed,which could be attributed to the photo-induced electron transfer(PET)*** replaced the nbutylamine on NOD-NY with diethylene glycolamine or triphenylphosphine structures,NOD-AY with good biocompatibility and NOD-BY that can target mitochondria were obtained *** addition,the nitric oxide released by NOD-NY enriched in lysosome can diffuse into *** released nitric oxide can stimulate metallothionein to release zinc ions,and the light-induced in situ generated zinc ion probe Zn-HN can have a highly sensitive fiuorescence response to free zinc ions in living A549 cells.

关键词： Naphthalimide Fluorescent probe Nitric oxide donor Zinc ion Photocalibration

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Enhancement mechanism of plastic stress in nanocrystalline metals using carbon nanotubes: Molecular simulation and characterization

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science China(Technological sciences) 2025年第5期68卷 102-112页

作者： Fei WANG Li LI Xinli JIANG Xuelin WANG Yujin HU State Key Laboratory of Intelligent Manufacturing Equipment and Technology School of Mechanical Science and EngineeringHuazhong University of Science and TechnologyWuhan 430074China College of Mechanical Engineering Taiyuan University of TechnologyTaiyuan 030024China

The instability of nanograined metals and the degradation of their mechanical properties primarily arise from pronounced grain boundary(GB)sliding and migration at extremely small grain sizes(GS).This study explores the incorporation of carbon nanotubes(CNTs)into nanocrystalline metals to enhance plastic flow stress by impeding metal *** results demonstrate that CNTs increase the critical stress of pure polycrystalline metals as GS *** relationship between plastic flow stress and GS in the composites is modeled using Hall-Petch and inverse Hall-Petch *** GS increases,the dominant plastic strengthening mechanism transitions from GB sliding hindrance via CNTs to a combined effect that mitigates GB sliding and intragranular stacking ***,the study evaluates how CNT length,wall number,and functionalization influence plastic ***,these findings provide a theoretical foundation for the design of mechanically stable nanocrystalline metal composites.

关键词： nanocrystalline metal carbon nanotube molecular dynamics microstructure analysis grain boundary sliding

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Semi-Asynchronous Federated Split Learning for computing-Limited Devices in Wireless Networks

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IEEE Transactions on Wireless Communications 2025年第6期24卷 5196-5212页

作者： Ao, Huiqing Tian, Hui Ni, Wanli Nie, Gaofeng Niyato, Dusit Beijing University of Posts and Telecommunications State Key Laboratory of Networking and Switching Technology Beijing100876 China Tsinghua University Department of Electronic Engineering Beijing100084 China Nanyang Technological University College of Computing and Data Science Singapore

The rapid evolution of edge computing and artificial intelligence (AI) paves the way for pervasive intelligence in the next-generation network. As a hybrid training paradigm, federated split learning (FSL) leverages data and model parallelism to enhance training efficiency. However, existing FSL encounters unacceptable waiting latency due to device heterogeneity and synchronous model aggregation. To address this issue, we propose a semi-asynchronous FSL (SAFSL) framework that enables personalized model splitting and aperiodic model aggregation. We derive the convergence upper bound by considering factors such as the number of devices, training iterations, and data heterogeneity. To minimize the long-term average training latency while maintaining high energy efficiency in resource-constrained wireless networks, we formulate a stochastic mixed-integer nonlinear programming problem. By decomposing it into multiple sub-problems in each round, we propose a Lyapunov-based alternating optimization algorithm to solve it in an online manner. Numerical results demonstrate that our SAFSL achieves faster convergence with reduced communication overhead while maintaining high prediction performance under non-independent and identically distributed data, outperforming state-of-the-art benchmarks. Moreover, our algorithm achieves a low training latency, highlighting its superior performance and effectiveness. © 2002-2012 IEEE.

关键词： Federated learning

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Modulation of reactive oxygen species to enhance sonodynamic therapy

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Particuology 2023年第4期75卷 199-216页

作者： Xiaoyu Liu Xueting Pan Chaohui Wang Huiyu Liu Beijing Advanced Innovation Center for Soft Matter Science and Engineering State Key Laboratory of Organic-Inorganic CompositesBeijing Laboratory of Biomedical MaterialsBionanomaterials&Translational Engineering LaboratoryBeijing Key Laboratory of BioprocessBeijing University of Chemical TechnologyBeijing100029China

Reactive oxygen species(ROS),involving in many biological reactions,play an important role in disease *** the various ROS-based therapeutic modalities,sonodynamic therapy(SDT)stands out with its unique *** turn,the SDT efficacy is mainly dependent on the ROS levels in the disease ***,in recent years,researchers have extensively investigated SDT with high ROS generation *** this review,we focus on effective strategies to improve the therapeutic ef-ficiency of SDT by modulating ROS,overview the basic mechanisms of ROS generation by sonosensitizers,highlight the rational design of sonosensitizers,and summarize strategies to improve the SDT efficacy by modulating disease *** addition,multiple ROS synergistic treatment modalities and the prospect of SDT are *** believe that the understanding and exploration of SDT enhancement strategies will facilitate the clinical translation of SDT.

关键词： Reactive oxygen species Sonodynamic therapy Sonosensitizers Oxidative stress Combination therapy

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Superatomic Ag_(58) nanoclusters incorporating a [MS_(4)@Ag_(12)]^(2+)(M = Mo or W) kernel show aggregation-induced emission

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Chinese Chemical Letters 2024年第10期35卷 452-456页

作者： Jun-Jie Fang Zheng Liu Yun-Peng Xie Xing Lu State Key Laboratory of Materials Processing and Die&Mould Technology School of Materials Science and EngineeringHuazhong University of Science and TechnologyWuhan 430074China

In core-shell silver nanoclusters,the control of core structure presents a more formidable challenge compared to that of the shell ***,we report the successful synthesis and characterization of four distinct silver thiolate nanoclusters[MS_(4)@Ag_(12)@Ag_(46)S_(24)(dppb)_(12)](M=Mo or W),each incorporating a cup-like[MS_(4)@Ag_(12)]^(2+)*** nanoclusters were meticulously prepared using(NH_(4))2Mo S4or(NH_(4))_(2)WS_(4)as both a template and a controlled source of ***,we have observed a unique configuration within these eight-electron superatomic Ag_(58) nanoclusters,where the zerovalent Ag atoms reside exclusively within the inner[MS_(4)@Ag_(12)]^(2+)*** stands in contrast to other superatomic clusters possessing an Ag(0)***,the introduction of phenyl-containing compounds during the synthesis process induced a transformation in the space group symmetry from C_(2)/c to I 4ˉ.This transformative effect was found to originate from the interplay between adjacent 1,4-bis(diphenylphosphino)butane(dppb)ligands,which facilitated enhanced emission through aggregationinduced intermolecular interactions,specifically C-H···π***,our findings contribute substantively to the understanding of the intricate relationship between nanocluster structures and their corresponding properties,shedding light on the crucial roles played by templates and diphosphine ligands in this context.

关键词： Superatom Silver nanocluster Template synthesis Photoluminescence Aggregation-induced emission

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Unveiling the orientation growth mechanism and solar-blind response performance of β-Ga2O3(100)film on SiC substrate with AlN buffer layer

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材料科学技术（英文版） 2025年第7期210卷 20-28页

作者： Jie Su Zixin Zhang Liang Shi Liping Feng Fuchao He Jingjing Chang Jincheng Zhang Yue Hao State Key Laboratory of Wide Bandgap Semiconductor Devices and Integrated Technology School of MicroelectronicsXidian UniversityXi'an 710071PR China State Key Lab of Solidification Processing School of Materials Science and EngineeringNorthwestern Polytechnical UniversityXi'an 710072PR China State Key Laboratory of Crystal Materials Shandong UniversityJinan 250100PR China State Key Laboratory of Wide Bandgap Semiconductor Devices and Integrated Technology School of MicroelectronicsXidian UniversityXi'an 710071PR China State Key Lab of Solidification Processing School of Materials Science and EngineeringNorthwestern Polytechnical UniversityXi'an 710072PR China School of Electronics Information and Electrical Engineering Shanghai Jiao Tong UniversityShanghai 200240PR China

Optimizing the orientation of β-Ga2O3 has emerged as an effective strategy to design high-performanceβ-Ga2O3 device,but the orientation growth mechanism and approach have not been revealed ***,by employing AlN buffer layer,the highly preferred orientation of β-Ga2O3(100)film rather than(-201)film is realized on 4H-SiC substrate at low sputtering power and *** β-Ga2O3(100)film exhibits a slower growth speed than(-201)film,the former possesses the higher dangling bond density and the lower nucleation energy,and a large conversion barrier exists between these two ***,the AlN buffer layer can suppress the surface oxidation of the 4H-SiC substrate and eliminate the strain of β-Ga2O3(100)film,which further reduces the nucleation energy and en-larges the conversion ***,the AlN buffer layer can increase the oxygen vacancy formation energy and decrease the oxygen vacancy concentration of β-Ga2O3(100)***,the solar-blind photodetector based on the oriented film exhibits the outstanding detectivity of 1.22 × 1012 Jones and photo-to-dark current ratio of 1.11 × 105,which are the highest among the reported β-Ga2O3 solar-blind photodetector on the SiC *** results offer in-depth insights into the preferred orientation growth mechanism,and provide an effective way to design high-quality β-Ga2O3(100)orientation film and high-performance solar-blind photodetector.

关键词： β-Ga2O3(100)film Orientation growth AlN buffer layer Solar-blind photodetector DFT calculation

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Modulating electronic structure of nickel diselenide by vanadium doping toward highly efficient and stable bifunctional electrocatalysts for overall water splitting

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Journal of Materials science & Technology 2024年第20期187卷 63-71页

作者： Miaomiao Bai Taotao Ai Weiwei Bao Jie Han Junjun Zhang Qi Yu Jiangying Liu Xueling Wei Xiangyu Zou Liangliang Feng National and Local Joint Engineering Laboratory for Slag Comprehensive Utilization and Environmental Technology School of Materials Science and EngineeringShaanxi University of TechnologyHanzhong 723000China State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering College of Chemistry&Chemical EngineeringNingxia UniversityYinchuan 750021China School of Materials Science&Engineering Shaanxi Key Laboratory of Green Preparation and Functionalization for Inorganic MaterialsShaanxi University of Science&TechnologyXi’an 710021China

Designing low-cost and high-efficiency bifunctional electrocatalysts is one of the challenges in the clean production of hydrogen energy in electrochemical water *** metal selenides(TMSes)have been widely studied because of their low price,intrinsic metal properties,and high catalytic *** addition,the synergistic effect between bimetallic selenides exhibits better performance than monometallic selenides in the electrocatalytic ***,we synthesized V-doped NiSe2 nanowire arrays on pretreated nickel foam by a convenient two-step hydrothermal synthesis *** the al-kaline electrolyte,V-NiSe_(2)/NF exhibited excellent OER catalytic activity(293.6 mV@50 mA cm^(-2)).In ad-dition,the introduction of heteroatom V induces stronger electronic interactions between the structural atoms of the catalyst,altering the electronic structure and causing V-NiSe_(2)/NF to demonstrate excellent OER *** the long-term OER test,V-NiSe_(2)/NF was converted into NiOOH and SeO_(x)^(2-),which may be the“real”active species during catalytic reactions,and we also successfully captured the for-mation of intermediate NiOOH and selenite as active centers in the OER process through in-situ *** theoretical calculation shows that the electron transfer modulates the electron structure,changes the adsorption-desorption energy of the reaction intermediates,reduces the potential barrier of the rate-limiting step,and improves the OER *** V doping engineering strategy and the unique nanowire array structure make TMSes exhibit excellent OER *** study provides a new idea for the design of TMSe catalysts with excellent electrocatalytic performance.

关键词： Electrocatalysis Oxygen evolution reaction Vanadium doping Overall water splitting In-situ Raman Density functional theory

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Dual effects of Co on microstructure stability in a Ru-containing Ni-based single crystal superalloys

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Progress in Natural science:Materials International 2025年第2期35卷 313-321页

作者： Qinghai Pan Xinbao Zhao Wanshun Xia Quanzhao Yue Yang Song Yuefeng Gu Ze Zhang Institute of Superalloys Science and Technology School of Materials Science and Engineering Zhejiang University State Key Laboratory of Silicon and Advanced Semiconductor Materials School of Materials Science and Engineering Zhejiang University Chengdu Aerospace Superalloy Technology Co. Ltd

The guarantee of microstructure stability of a Ru-containing Ni-based single crystal superalloys（Ni-SXs） is key for prolonging the service life. As a potential substitute for Ru, the effects of Co on microstructures stability of a 4th generation Ni-SXs, including the precipitation of topologically close-packed（TCP） phases, coarsening of γ'phase and surface oxidation after heat exposure at 1100°C, are studied. The results show that Co has dual effects on the precipitation of TCP phases. It is inhibited inside Ni-SXs due to the decrease of concentration in Re, Cr, Mo, and Co in γ matrix. But the inhibition is alleviated to precipitate TCP phase in near-surface microstructures of the Ni-SXs containing 9 wt% Co after consumption of Co addition by the oxide. Therefore, a small amount of TCP phases precipitates in advance at the near-surface of the Ni-SXs. The increase of Co3O4and NiCo2O4with Co addition destroys the barrier of the continuous oxidation layer and goes against oxidation resistance. On the contrary, the increase of Co decelerates the coarsening of γ'phase at internal Ni-SXs, which is conducive to microstructures stability.

关键词： Cobalt Microstructural stability Oxidation Single crystal superalloys TCP phases

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Core-rim structured MXene@SiO_(2)composites as oil-based additives for enhanced tribological properties

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Friction 2024年第8期12卷 1728-1740页

作者： Yuhong CUI Shenghua XUE Tiantian WANG Shujuan LIU Qian YE Feng ZHOU Weimin LIU State Key Laboratory of Solidification Processing Center of Advanced Lubrication and Seal MaterialsSchool of Materials Science and EngineeringNorthwestern Polytechnical UniversityXi'an 710072China State Key Laboratory of Solid Lubrication Lanzhou Institute of Chemical PhysicsChinese Academy of SciencesLanzhou 730000China

Herein,we have prepared SiO_(2)particles uploaded MXene nanosheets via in-situ hydrolysis of *** to the large number of groups at the edges of MXene,SiO_(2)grows at the edges first,forming MXene@SiO_(2)composites with a unique core-rim *** tribological properties of MXene@SiO_(2)as lubricating additive in 500 SN are evaluated by *** results show that MXene@SiO_(2)can reduce the friction coefficient of 500 SN from 0.572 to 0.108,the wear volume is reduced by 73.7%,and the load capacity is increased to 800 *** superior lubricity of MXene@SiO_(2)is attributed to the synergistic effect of MXene and SiO_(2).The rolling friction caused by SiO_(2)not only improves the bearing capacity but also increases the interlayer distance of MXene,avoiding accumulation and making it more prone to interlayer ***@SiO_(2)is adsorbed on the friction interface to form a physical adsorption film and isolate the friction *** addition,the high temperature and high load induce the tribochemical reaction and form a chemical protection film during in the friction ***,the presence of these protective films results in MXene@SiO_(2)having good lubricating properties.

关键词： Ti3C2Tx MXene SiO_(2)nanoparticles lubricating additives protective film

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