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First-principles calculations of solute–vacancy interactions in aluminum

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Chinese Physics B 2020年第6期29卷 369-373页

作者： Sha-Sha Zhang Zheng-Jun Yao Xiang-Shan Kong Liang Chen jing-yu qin College of Materials and Technology Nanjing University of Aeronautics and AstronauticsNanjing 211106China Key Laboratory for Liquid–Solid Structural Evolution and Processing of Materials Ministry of EducationShandong UniversityJinan 250061China

The interactions of solute atoms with vacancies play a key role in diffusion and precipitation of alloying elements,ultimately influencing the mechanical properties of aluminum *** this study,first-principles calculations are systematically performed to quantify the solute–vacancy interactions for the 3d–4p series and the 4d–5p *** solute–vacancy interaction gradually transforms from repulsion to attraction from left to *** solute–vacancy binding energy is sensitive to the supercell size for elements at the *** behaviors of the solute–vacancy binding energy can be understood in terms of the combination and competition between the elastic and electronic ***,the electronic binding energy follows a similar trend to the total binding energy and plays a major role in the solute–vacancy interactions.

关键词： first-principles calculations solute-vacancy binding aluminum alloys

Robust tantalum tuned perovskite oxygen electrode for reversible protonic ceramic electrochemical cells

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Rare Metals 2024年第7期43卷 3055-3065页

作者： yu-Shi Feng yu Shen Fang Wang Chuan Tian qin-Yi Hu Qian Duan jing-Wei Li Di Bao School of Materials Science and Engineering Changchun University of Science and TechnologyChangchun 130022China Zhongshan Institute of Changchun University of Science and Technology Zhongshan528437China State Key Laboratory of Rare Earth Resource Utilization Changchun Institute of Applied Chemistry Chinese Academy of SciencesChangchun 130022China Key Laboratory of Preparation and Applications of Environmental Friendly Materials Ministry of EducationJilin Normal UniversityChangchun 130103China

Perovskite oxides with diverse composition and structure have exhibited grand advances in boosting the oxygen reduction and evolution reaction(ORR/OER),which are essential for the reversible protonic ceramic electrochemical cell(R-PCEC)toward the sustainable hydrogen production and ***,enhancement of their activity and stability remains ***,we develop the Ta-regulated BaCo_(0.7)Fe_(0.3)O_(3-δ)perovskite oxygen electrode(Ba(Co_(0.7)Fe_(0.3))_(1-x)Ta_xO_(3-δ))with abundant oxygen defects and achieve the simultaneous enhancement in the electrocatalytic activity and stability toward ORR and ***-fabricated R-PCEC with(Ba(Co_(0.7)Fe_(0.3))_(0.9)Ta_(0.1)O_(3-δ))(BCFT10)oxygen electrode performs high power density of 1.47 W·cm^(-2)at 650℃in fuel cell mode,and the current density is up to-2.11 A·cm^(-2)at 1.4 V at 650℃in electrolysis mode,as well as the good stability in both the fuel cell and electrolysis ***,the cell also demonstrates a stable cycling operation between fuel cell and electrolysis mode,suggesting a great potential of BCFT10 as oxygen electrode material for R-PCECs.

关键词： Reversible protonic ceramic electrochemical cells Perovskite oxide Oxygen electrode Ta element doping Oxygen defects

Cellular Cd^(2+)fluxes in roots confirm increased Cd availability to rice(Oryza sativa L.)induced by soil acidifications

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Journal of Environmental Sciences 2024年第5期139卷 516-526页

作者： Xiaoyi Sun Meng Wang Luyao qin Lei yu jing Wang Han Zheng Wenneng Zhou Shibao Chen State Key Laboratory of Efficient Utilization of Arid and Semi-arid Arable Land in Northern China/Institute of Agricultural Resources and Regional Planning Chinese Academy of Agricultural SciencesBeijing 100081China Guangdong Provincial Key Laboratory of Water Quality Improvement and Ecological Restoration for Watersheds School of EcologyEnvironment and ResourcesGuangdong University of TechnologyGuangzhou 510006China

Soil acidifications become one of the main causes restricting the sustainable development of agriculture and causing issues of agricultural product *** order to explore the effect of different acidification on soil cadmium(Cd)availability,soil pot culture and hydroponic(soil potting solution extraction)were applied,and non-invasive micro-test technique(NMT)was *** three different soil acidification processes were simulated,including direct acidification by adding sulfuric acid(AP1),acid rain acidification(AP2)by adding artificial simulated acid rain and excessive fertilization acidification by adding(NH_(4))_(2)SO_(4)(AP3).The results showed that for direct acidification(AP1),DTPA-Cd concentration in field soils in Liaoning(S1)and Zhejiang(S2)increased by 0.167-0.217 mg/kg and 0.181-0.346 mg/kg,respectively,compared with control *** soil pH decreased by 0.45 units in S1,the Cd content of rice stems,leaves and roots increased by 0.48 to 6.04 mg/kg and 2.58 to 12.84mg/kg,respectively,When the pH value of soil S1 and S2 decreased by 0.20 units,the average velocity of Cd^(2+)at 200μm increased by 10.03-33.11 pmol/cm~2/sec and 21.33-52.86pmol/cm^(2)/sec,respectively,and followed the order of AP3>AP2>*** summary,different acidification measures would improve the effectiveness of Cd,under the same pH reduction condition,fertilization acidification increased Cd availability most significantly.

关键词： Soil acidification Cadmium Non-invasive micro-test technique Bioavailability

TRAIL and Celastrol Combinational Treatment Suppresses Proliferation, Migration, and Invasion of Human Glioblastoma Cells via Targeting Wnt/β-catenin Signaling Pathway

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Chinese Journal of Integrative Medicine 2024年第4期30卷 322-329页

作者： qin jing-jing NIU Meng-da CHA Zhe GENG qing-hua LI yu-lin REN Chun-guang David P.Molloy yu Hua-rong Research Center of Neuroscience School of Basic Medical SciencesChongqing Medical UniversityChongqing(400016)China Laboratory of Developmental Biology Department of Cell Biology and GeneticsSchool of Basic Medical SciencesChongqing Medical UniversityChongqing(400016)China Department of Biochemistry and Molecular Biology School of Basic Medical SciencesChongqing Medical UniversityChongqing(400016)China

Objective To investigate the mechanistic basis for the anti-proliferation and anti-invasion effect of tumor necrosis factor-related apoptosis-induced ligand(TRAIL)and celastrol combination treatment(TCCT)in glioblastoma *** Cell counting kit-8 was used to detect the effects of different concentrations of celastrol(0-16µmol/L)and TRAIL(0-500 ng/mL)on the cell viability of glioblastoma cells.U87 cells were randomly divided into 4 groups,namely control,TRAIL(TRAIL 100 ng/mL),Cel(celastrol 0.5µmol/L)and TCCT(TRAIL 100 ng/mL+celastrol 0.5µmol/L).Cell proliferation,migration,and invasion were detected by colony formation,wound healing,and Transwell assays,*** reverse transcription polymerase chain reaction and Western blotting were performed to assess the levels of epithelial-mesenchymal transition(EMT)markers(zona occludens,N-cadherin,vimentin,zinc finger E-box-binding homeobox,Slug,and β-catenin).Wnt pathway was activated by lithium chloride(LiCl,20 mol/L)and the mechanism for action of TCCT was *** Celastrol and TRAIL synergistically inhibited the proliferation,migration,invasion,and EMT of U87 cells(P<0.01).TCCT up-regulated the expression of GSK-3β and down-regulated the expression of β-catenin and its associated proteins(P<0.05 or P<0.01),including c-Myc,Cyclin-D1,and matrix metalloproteinase(MMP)-*** addition,LiCl,an activator of the Wnt signaling pathway,restored the inhibitory effects of TCCT on the expression of β-catenin and its downstream genes,as well as the migration and invasion of glioblastoma cells(P<0.05 or P<0.01).Conclusions Celastrol and TRAIL can synergistically suppress glioblastoma cell migration,invasion,and EMT,potentially through inhibition of Wnt/β-catenin *** underlies a novel mechanism of action for TCCT as an effective therapy for glioblastoma.

关键词： celastrol Chinese medicine tumor necrosis factor-related apoptosis-induced ligand glioblastoma β-catenin Tripterygium wilfordii

Co-Harvest Phase-Change Enthalpy and Isomerization Energy for High-Energy Heat Output by Controlling Crystallization of Alkyl-Grafted Azobenzene Molecules

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Energy & Environmental Materials 2024年第3期7卷 415-424页

作者： Jian Gao Yiyu Feng Wenyu Fang Hui Wang jing Ge Xiaoyu Yang Huitao yu Mengmeng qin Wei Feng School of Materials Science and Engineering Tianjin UniversityTianjin 300350China Key Laboratory of Materials Processing and Mold Ministry of EducationZhengzhou UniversityZhengzhou 450002China

Photoisomerization-induced phase change are important for co-harvesting the latent heat and isomerization energy of azobenzene *** optimizing heat output and energy delivery at alternating temperatures are challenging because of the differences in crystallizability and *** article reports two series of asymmetrically alkyl-grafted azobenzene(Azo-g),with and without a methyl group,that have an optically triggered phase *** exothermic modes were designed to utilize crystallization enthalpy(△H_(c))and photothermal(isomerization)energy(△H_(p))at different temperatures determined by the ***-g has high heat output(275-303 J g^(-1))by synchronously releasing△H_(c)and△H_(p)over a wide temperature range(-79℃to 25℃).We fabricated a new distributed energy utilization and delivery system to realize a temperature increase of 6.6℃at a temperature of-8℃.The findings offer insight into selective utilization of latent heat and isomerization energy by molecular optimization of crystallization and isomerization processes.

关键词： crystallizability distributed energy utilization system energy density exothermic modes isomerization

High-resolution spatiotemporal mapping:a comprehensive view of eukaryotic cell cycle proteome dynamics

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Signal Transduction and Targeted Therapy 2024年第6期9卷 2354-2356页

作者： jing Zou Ziran qin Long Zhang Life Sciences Institute Second Affiliated Hospital of the Zhejiang University School of MedicineThe MOE Key Laboratory of Biosystems Homeostasis&Protection and Zhejiang Provincial Key Laboratory for Cancer Molecular Cell BiologyZhejiang UniversityHangzhouZhejiangChina The MOE Basic Research and Innovation Center for the Targeted Therapeutics of Solid Tumors The First Affiliated HospitalJiangxi Medical CollegeNanchang UniversityNanchangChina Cancer Center Zhejiang UniversityHangzhouZhejiangChina

In a recent study published in Cell,Litsios et *** a highresolution spatiotemporal map of the eukaryotic cell cycle proteome.1 They identified proteome-level changes in both abundance and spatial distribution throughout the cell cycle and provided a valuable resource for future exploration into the global proteome dynamics that drive cell cycle progression(https://***/cellcycle).

关键词： al. cycle dynamics

Introduction of rare-earth element Sc in alloy design to modify wear features of dual-phase high-entropy alloy

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Rare Metals 2024年第2期43卷 817-828页

作者： Hao Ren Rui-Run Chen Xue-Feng Gao Tong Liu Gang qin yu-Lung Chiu Shi-Ping Wu jing-Jie Guo Guo National Key Laboratory for Precision Hot Processing of Metals School of Materials Science and EngineeringHarbin Institute of TechnologyHarbin150001China School of Metallurgy and Materials University of BirminghamBirminghamB152TTUK

Tailoring the alloy composition,which induces the hard secondary phase to increase hardness and strength to improve the wear features,is a feasible approach for developing wear-resistant metal ***,a group of(AlCoCrFeNi)_(100–x)Sc_(x)(x=0–2.0,at%)high-entropy alloys(HEAs)are designed and the phase compositions and wear behaviors are ***-doped HEA series contain the primary body-centered cubic(BCC)and eutectic phases,in which the eutectic phase is composed of the alternately grown BCC and Laves *** addition promotes the diffusion of Ni atoms from BCC phase to form the Sc-rich Laves phase at the grain *** hardness increases due to solid solution strengthening and second phase *** the second phase strengthening plays a more significant role relative to solid solution *** phase and the oxides caused by wear heating prevent the direct contact between friction pair and HEAs,thus inducing a decreased wear rate from 6.82×10^(−5) to 3.47×10^(−5)m^(3)·N^(−1)·m^(−1).Moreover,the wear mechanism changes from adhesive wear,abrasive wear and oxidative wear to abrasive wear and oxidative wear.

关键词： High entropy alloy(HEA) Laves phase Hardness Wear mechanism

Effect of the yaw angle on turbulent flow structures around the submarine model

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Journal of Hydrodynamics 2024年第3期36卷 421-434页

作者： Yi-jing Hu Yi Qu qin Wu Biao Huang School of Mechanical Engineering Beijing Institute of TechnologyBeijing100081China Beijing Institute of Electronic System Engineering Beijing100854China

The objective of this paper is to investigate the turbulent flow structures around the submarine model and evaluate the effect of the yaw angle on the turbulent flow *** large eddy simulation based on the boundary data immersion method is used to *** computational domain consists of 1.2×10^(8)uniformly distributed Cartesian orthogonal grid nodes to capture the basic flow characteristics around the *** pressure coefficient,friction coefficient and wake velocity distribution are in good agreement with the experimental *** different types of vortex structures were mainly captured around the model,including horseshoe vortex,sail tip vortex and crossflow separation *** the increase of the yaw angle,the asymmetry of the horseshoe vortex and the tip vortex gradually increases,and the vortex strength of the vortex leg on the windward of the horseshoe vortex and the vortex strength of the tip vortex also increase *** the crossflow separation vortex,the flow separation zone gradually expands and migrates downstream with the increase of the yaw angle.

关键词： Vortex structure submarine model boundary data immersion method yaw angle

First-principles study on the diffusion behavior of Cs and I in Cr coating

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Nuclear Science and Techniques 2024年第6期35卷 177-188页

作者： Shu-Ying Lin Xiao-jing Li Lin-Bing Jiang Xi-Jun Wu Hui-qin Yin yu Ma Wen-Guan Liu Sino-French Institute of Nuclear Engineering and Technology Sun Yat-Sen UniversityZhuhai 519082China School of Nuclear Science and Technology University of South ChinaHengyang 421001China

Cs and I can migrate through fuel-cladding interfaces and accelerate the cladding corrosion process induced by the fuel-cladding chemical *** coating has emerged as an important candidate for mitigating this chemical *** this study,first-principles calculations were employed to investigate the diffusion behavior of Cs and I in the Cr bulk and grain boundaries to reveal the microscopic interaction mitigation mechanisms at the fuel-cladding *** interaction between these two fission products and the Cr coating were studied systematically,and the Cs and I temperature-dependent diffusion coefficients in Cr were obtained using Bocquet’s oversized solute-atom model and Le Claire’s nine-frequency model,*** results showed that the Cs and I migration barriers were significantly lower than that of Cr,and the Cs and I diffusion coefficients were more than three orders of magnitude larger than the Cr self-diffusion coefficient within the temperature range of Generation-IV fast reactors(below 1000 K),demonstrating the strong penetration ability of Cs and ***,Cs and I are more likely to diffuse along the grain boundary because of the generally low migration barriers,indicating that the grain boundary serves as a fast diffusion channel for Cs and I.

关键词： First-principles calculation Fuel cladding chemical interaction Cr coating Fission product Diffusion Grain boundary