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Thermal conductivity of GeTe crystals based on machine learning potentials

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Chinese Physics B 2024年第4期33卷 104-107页

作者：张健张昊春李伟峰张刚 School of Energy Science and Engineering Harbin Institute of TechnologyHarbin 150001China Institute of High Performance Computing Agency for ScienceTechnology and ResearchSingapore 138632Singapore School of Physics&State Key Laboratory of Crystal Materials Shandong UniversityJinan 250100China

GeTe has attracted extensive research interest for thermoelectric *** this paper,we first train a neuroevolution potential(NEP)based on a dataset constructed by ab initio molecular dynamics,with the Gaussian approximation potential(GAP)as a *** phonon density of states is then calculated by two machine learning potentials and compared with density functional theory results,with the GAP potential having higher ***,the thermal conductivity of a GeTe crystal at 300 K is calculated by the equilibrium molecular dynamics method using both machine learning potentials,and both of them are in good agreement with the experimental results;however,the calculation speed when using the NEP potential is about 500 times faster than when using the GAP ***,the lattice thermal conductivity in the range of 300 K-600 K is calculated using the NEP *** lattice thermal conductivity decreases as the temperature increases due to the phonon anharmonic *** study provides a theoretical tool for the study of the thermal conductivity of GeTe.

关键词： machine learning potentials thermal conductivity molecular dynamics

Research on Transmission Line Tower Tilting and Foundation State Monitoring Technology Based onMulti-Sensor Cooperative Detection and Correction

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Energy Engineering 2024年第1期121卷 169-185页

作者： Guangxin Zhang Minghui Liu Shichao Cheng Minzhen Wang Changshun Zhao Hongdan Zhao Gaiming Zhong College of Science and Technology(CST) Ningbo UniversityNingbo315000China Dadong Power Supply Company State Grid Liaoning Electric Power Co.Ltd.Dandong118000China Dalian Power Supply Company State Grid Liaoning Electric Power Co.Ltd.Dalian116000China Yanbian Power Supply Company State Grid Jilin Electric Power Co.Ltd.Yanji133000China Liaoyuan Power Supply Company State Grid Jilin Electric Power Co.Ltd.Liaoyuan136200China

The transmission line tower will be affected by bad weather and artificial subsidence caused by the foundation and other factors in the power *** tower’s tilt and severe deformation will cause the building to *** small changes caused the tower’s collapse,but the early staff often could not intuitively notice the changes in the tower’s *** the current tower online monitoring system,terminal equipment often needs to replace batteries frequently due to premature exhaustion of *** to the need for real-time measurement of power line tower,this research designed a real-time monitoring device monitoring the transmission tower attitude tilting and foundation state based on the inertial sensor,the acceleration of 3 axis inertial sensor and angular velocity raw data to pole average filtering pre-processing,and then through the complementary filtering algorithm for comprehensive calculation of tilt angle,the system meets the demand for inclined online monitoring of power line poles and towers regarding measurement accuracy,with low cost and power *** optimization multi-sensor cooperative detection and correction measured tilt angle result relative accuracy can reach 1.03%,which has specific promotion and application value since the system has the advantages of unattended and efficient calculation.

关键词： Transmission line tower tilting multi-sensor foundation state monitoring collaborative detection

Zn Dissolution-Passivation Behavior with ZnO Formation via In Situ Characterizations

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Energy & Environmental Materials 2024年第1期7卷 193-200页

作者： Tanyanyu Wang Masahiro Kunimoto Masahiro Yanagisawa Masayuki Morita Takeshi Abe Takayuki Homma Graduate School of Advanced Science and Engineering Waseda University1-104 TotsukamachiShinjuku-kuTokyo 169-8050Japan Office of Society-Academia Collaboration for Innovation Kyoto UniversityGokashoUji 611-0011Japan Graduate School of Engineering Kyoto UniversityKyoto daigaku-katsuraNishikyo-kuKyoto 615-8510Japan

In this study,ZnO formation during the dissolution-passivation process of Zn anodes is observed via in situ Raman and optical *** Zn passivation during galvanostatic anodization merely follows the dissolution-precipitation model,whereas that of potentiodynamic polarization exhibits different behaviors in different potential ***,the Zn electrode is gradually covered by a ZnO precipitation film and then undergoes solid-state oxidation at~255 *** starting point of solid-state oxidation is well indicated by the abrupt current drop and yellow coloration of the electrode *** the pseudo passivation,an intense current oscillation is ***,blink-like color changes between yellow and dark blue are revealed for the first time,implying that the oscillation is caused by the dynamic adsorption and desorption of OH *** as-formed ZnOs then experience a dissolution-reformation evolution,during which the crystallinity of the primary ZnO film is improved but the solid-state-formed ZnO layer becomes rich in oxygen ***,oxide densification is realized,contributing to the Zn *** study provides new insights into the Zn dissolution-passivation behavior,which is critical for the future optimization of Zn batteries.

关键词： in situ characterization Zn dissolution and passivation ZnO formation

Boosting High-Voltage Practical Lithium Metal Batteries with Tailored Additives

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Nano-Micro Letters 2024年第12期16卷 23-41页

作者： Jinhai You Qiong Wang Runhong Wei Li Deng Yiyang Hu Li Niu Jingkai Wang Xiaomei Zheng Junwei Li Yao Zhou Jun-Tao Li College of Energy Xiamen UniversityXiamen 361005People’s Republic of China Magnetism Key Laboratory of Zhejiang Province College of Materials and ChemistryChina Jiliang UniversityHangzhou 310018People’s Republic of China Laboratory for Soft Matter and Biophysics Department of Physics and AstronomyKU Leuven3001 LeuvenBelgium State Key Lab of Physical Chemistry of Solid Surface College of Chemistry and Chemical EngineeringXiamen UniversityXiamen 361005People’s Republic of China Department of Chemical Engineering KU LeuvenCelestijnenlaan 200F3001 LeuvenBelgium College of Chemistry and Chemical Engineering Northwest Normal UniversityLanzhou 730070GansuPeople’s Republic of China

The lithium(Li)metal anode is widely regarded as an ideal anode material for high-energy-density ***,uncontrolled Li dendrite growth often leads to unfavorable interfaces and low Coulombic efficiency(CE),limiting its broader ***,an ether-based electrolyte(termed FGN-182)is formulated,exhibiting ultra-stable Li metal anodes through the incorporation of LiFSI and LiNO3 as dual *** synergistic effect of the dual salts facilitates the formation of a highly robust SEI film with fast Li+transport ***,Li||Cu half cells exhibit an average CE reaching up to 99.56%.In particular,pouch cells equipped with high-loading lithium cobalt oxide(LCO,3 mAh cm^(-2))cathodes,ultrathin Li chips(25μm),and lean electrolytes(5 g Ah-1)demonstrate outstanding cycling performance,retaining 80%capacity after 125 *** address the gas issue in the cathode under high voltage,cathode additives 1,3,6-tricyanohexane is incorporated with FGN-182;the resulting high-voltage LCO||Li(4.4 V)pouch cells can cycle steadily over 93 *** study demonstrates that,even with the use of ether-based electrolytes,it is possible to simultaneously achieve significant improvements in both high Li utilization and electrolyte tolerance to high voltage by exploring appropriate functional additives for both the cathode and anode.

关键词： Li metal anode Li dendrites LiNO_(3) 1,3,6-tricyanohexane Pouch cells

Microstructure and Mechanical Properties of the Ti_(62)Nb_(12)Mo_(12)Ta_(12)W_(2)Refractory High Entropy Alloy Prepared through Spark Plasma Sintering

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Acta Metallurgica Sinica(English Letters) 2024年第8期37卷 1387-1398页

作者： Zirui Chen Liyuan Wang Jiayu Zhao Guanhua Cui Zhuo Gao Zhiyuan Fan Xiaohui Shi Junwei Qiao College of Materials Science and Engineering Taiyuan University of TechnologyTaiyuan 030024China

A refractory high entropy alloy Ti_(62)Nb_(12)Mo_(12)Ta_(12)W_(2)was prepared by mechanical alloying and spark plasma *** microstructure and mechanical properties of the Ti_(62)Nb_(12)Mo_(12)Ta_(12)W_(2)alloy were *** experimental results show that the microstructure of the alloy is composed of two BCC phases,an FCC precipitated phase,and the precipitated phase which is a mixture of TiC,TiN and *** alloy exhibits good room temperature compressive *** plasticity of the sample sintered at 1550℃can reach 10.8%,and for the sample sintered at 1600℃,the yield strength can be up to 2032 MPa,in the meantime the plasticity is 9.4%.The alloy also shows high strength at elevated *** yield strength of the alloy exceeds 420 MPa at 900℃,and value of which is still above 200 MPa when the test temperature reaches 1000℃.Finally,the compressive yield strength model at room temperature is *** prediction error of the model ranges from−7.9%to−12.4%,expressing fair performance.

关键词： Refractory high-entropy alloy(RHEA) Mechanical alloying Mechanical properties Model Spark plasma sintering

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基于拍卖理论的动态多代理同类机调度算法

Engineering 2024年第4期35卷 32-45页

作者： Yaqiong Liu Shudong Sun Gaopan Shen Xi Vincent Wang Magnus Wiktorsson Lihui Wang Department of Industrial Engineering Northwestern Polytechnical UniversityXi’an 710072China Key Laboratory of Industrial Engineering and Intelligent Manufacturing Ministry of Industry and Information TechnologyXi’an 710072China Department of Production Engineering KTH Royal Institute of TechnologyStockholm 10044Sweden

This paper addresses a multi-agent scheduling problem with uniform parallel machines owned by a resource agent and competing jobs with dynamic arrival times that belong to different consumer *** agents are self-interested and rational with the aim of maximizing their own objectives,resulting in intense resource competition among consumer agents and strategic behaviors of unwillingness to disclose private *** the context,a centralized scheduling approach is unfeasible,and a decentralized approach is considered to deal with the targeted *** study aims to generate a stable and collaborative solution with high social welfare while simultaneously accommodating consumer agents’preferences under incomplete *** this purpose,a dynamic iterative auction-based approach based on a decentralized decision-making procedure is *** the proposed approach,a dynamic auction procedure is established for dynamic jobs participating in a realtime auction,and a straightforward and easy-to-implement bidding strategy without price is presented to reduce the complexity of bid *** addition,an adaptive Hungarian algorithm is applied to solve the winner determination problem efficiently.A theoretical analysis is conducted to prove that the proposed approach is individually rational and that the myopic bidding strategy is a weakly dominant strategy for consumer agents submitting *** computational experiments demonstrate that the developed approach achieves high-quality solutions and exhibits considerable stability on largescale problems with numerous consumer agents and jobs.A further multi-agent scheduling problem considering multiple resource agents will be studied in future work.

关键词： Multi-agent scheduling Decentralized scheduling Auction Dynamic jobs Private information

tRNA^(Glu)-derived fragments from embryonic extracellular vesicles modulate bovine embryo hatching

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Journal of Animal Science and Biotechnology 2024年第4期15卷 1559-1566页

作者： Yuan Fan Krishna Chaitanya Pavani Katrien Smits Ann Van Soom Luc Peelman Department of Veterinary and Biosciences Faculty of Veterinary MedicineGhent UniversityHeidestraat 199820 MerelbekeBelgium Department of Internal Medicine Reproduction and Population MedicineFaculty of Veterinary MedicineGhent UniversitySalisburylaan 1339820 MerelbekeBelgium Department for Reproductive Medicine Ghent University HospitalCorneel Heymanslaan 109000 GhentBelgium

Transfer RNA-derived small RNAs(tsRNAs)have been shown to be involved in early embryo development and repression of endogenous retroelements in embryos and stem ***,it is unknown whether tsRNAs also regulate embryo *** this study,we mined the sequencing data of a previous experiment in which we demonstrated that the microRNA(miRNA)cargo of preimplantation embryonic extracellular vesicles(EVs)influences embryo *** thus profiled the tsRNA cargo of EVs secreted by blastocysts and *** majority of tsRNAs was identified as tRNA halves originating from the 5'ends of *** the 148 differentially expressed tsRNAs,the 19 nt tRNA fragment(tRF)tDR-14:32-Glu-CTC-1 was found to be significantly up-regulated in EVs derived from ***-qPCR assays confirmed its significant up-regulation in non-blastocyst embryos and their conditioned medium compared to the blastocyst group(P<0.05).Inhibition of tDR-14:32-Glu-CTC-1 by supplementing antagomirs to the conditioned medium improved embryo hatching(P<0.05).Transcriptomic analysis of embryos treated with tDR-14:32-Glu-CTC-1 antagomirs further showed differential expression of genes that are associated with embryo hatching and *** summary,tDR-14:32-Glu-CTC-1 is up-regulated in non-blastocyst embryos and their secretions,and inhibition of tDR-14:32-Glu-CTC-1 promotes embryo hatching,while influencing embryo implantation-related genes and *** results indicate that embryonic EVs containing specific tRFs may regulate preimplantation embryo development.

关键词： Embryo Extracellular vesicles Hatching tRNA fragments ts RNAs

Aggregation-induced Emission Probe for Fluorescence/Photoacoustic Dual-modality Imaging and Photodynamic/Photothermal Treatment

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Chemical Research in Chinese Universities 2024年第2期40卷 293-304页

作者： CHEN Peiyu ZHANG Guoyang LI Jiguang MA Lijun ZHOU Jiaying ZHU Mingguang LI Shuo WANG Zhuo State Key Laboratory of Chemical Resource Engineering College of ChemistryBeijing Advanced Innovation Center for Soft Matter Science and EngineeringBeijing University of Chemical TechnologyBeijing100029P.R.China

The combination of near-infrared(NIR)fluorescence imaging(FLI)and photoacoustic imaging(PAI)can effectively compensate for each other’s inherent limitations,which can provide reliable and rich information on tumor ***,the development of FL/PA dual-modality imaging probes is beneficial for achieving precision cancer diagnosis and ***,we designed an efficient phototherapy agent methoxy bithiophene indene(OTIC),which was based on aggregation-induced emission(AIE)active *** improve the water dispersion and enrichment of OTIC at the tumor site,OTIC nanoparticles(OTIC NPs)were prepared by a nanoprecipitation *** balance between radiation and non-radiation energy dissipation was regulated by the strong donor-acceptor interaction and intramolecular *** OTIC NPs exhibited bright NIR fluorescence,photoacoustic signals,efficient generation of reactive oxygen species,and high photothermal conversion efficiency under NIR *** imaging of the tumor and mice sentinel lymph nodes(SLNs)with OTIC NPs was visualized by NIR FL/PA dual-modal *** the comprehensive imaging information provided by OTIC NPs in vivo,tumors were ablated under laser irradiation,which greatly improved the therapeutic *** NPs would be possible to realize the precise guidance of FL/PA imaging for tumor treatment in the future clinical application.

关键词： Aggregation-induced emission Dual-modality imaging Photodynamic/photothermal treatment

Multitarget Thiol-Activated Tetrapyridyl Gold(Ⅲ)Complexes for Hypoxic Cancer Therapy

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CCS Chemistry 2024年第3期6卷 783-797页

作者： Xue-Quan Zhou Selda Abyar Imma Carbo-Bague Lan Wang Sebastian Türck Maxime ASiegler Uttara Basu Ingo Ott Rongfang Liu Adriaan PIJzerman Sylvestre Bonnet Institute of Biopharmaceutical and Health Engineering Tsinghua Shenzhen International Graduate School(SIGS)Tsinghua UniversityShenzhen 518055 Leiden Institute of Chemistry Leiden University2333 CC Leiden Department of Chemistry Simon Fraser UniversityBurnabyBritish Columbia V5A 1S6 Institute of Medicinal and Pharmaceutical Chemistry Technische Universität Braunschweig38106 Braunschweig Department of Chemistry Johns Hopkins UniversityBaltimoreMaryland 21218 Division of Drug Discovery&Safety Leiden Academic Centre for Drug ResearchLeiden University2333 CC Leiden

Gold complexes have emerged as promising anticancer metallodrugs due to their efficient thioredoxin reductase(TrxR)inhibition,which disturbs the redox balance of cancer ***,in this model,the role of the ligand(s)coordinated to gold is often *** this work,we present a series of tetrapyridyl Au(Ⅲ)complexes that exhibit thiol-induced release of a Au(Ⅰ)ion and a tetrapyridyl *** formation of a free Au(Ⅰ)center is responsible for the expected TrxR ***,the released ligand,which was visible in cells due to its intense blue fluorescence,showed excellent binding properties to the hERG potassium ***,these ligands ended up in the lysosomes,resulting in significant lysosome ***,the Au(Ⅲ)complexes presented in this work showed broad-spectrum anticancer properties,both in hypoxic 2D monolayers and 3D tumor *** suggest that the interaction of the released Au(Ⅰ)center and the tetrapyridyl ligand with two different protein targets may combine into prodrugs that overcome hypoxia-induced drug deactivation.

关键词： anticancer Au(Ⅲ)complexes enzyme inhibtion potassium channel affinity lysosome damage cell imaging prodrug