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Prediction of the ^(13)C NMR Chemical Shifts of Stilbene Analogues by GIAO Method

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Chemical Research in Chinese Universities 2010年第6期26卷 1016-1019页

作者： XIE Hui-ding li yu-peng qiu Kai-xiong liU Bo CHEN Ya-ping Department of Chemistry School of Pharmaceutical Sciences Kunming Medical College Kunming 650500 P. R. China

After the geometry optimization at B3LYP/6-31＋G（d,p） level,the calculations of the NMR chemical shifts of a series of stilbene analogues were carried out by means of Gauge Including Atomic Orbitals（GIAO） method at HF/6-31＋G（d） level and B3LYP/6-311G＋（2d,p） level,*** 13C NMR chemical shifts calculated at both HF/6-31＋G（d） and B3LYP/6-31＋G（d,p） levels are in agreement with the observed *** virtue of a series of linear correction equations（δpred.=a＋bδcalcd.） of the 13C chemical shifts,accurate prediction of 13C chemical shifts was achieved for the new stilbene *** the 13C NMR chemical shifts calculated at HF/6-31＋G（d） level,the linear correlation of δ*** δ*** excellent,and the square of correlation coefficient,r2,is *** maximum absolute difference between δ*** δexptl.,Δδ,is 2.3,and the root-mean-square error between δ*** δ*** *** the meantime,for those obtained at B3LYP/6-31＋G（d,p） level,the linear correlation of δ*** δ*** also excellent,and the square of correlation coefficient,r2,is up to *** maximum absolute difference between δ*** δexptl.,Δδ,is 2.2,and the root-mean-square error between δ*** δ*** only 0.88.

关键词： Stilbene analogue ^13C NMR chemical shift Prediction

Research on the mechanism of the two-dimensional ultrasonic surface burnishing process to enhance the wear resistance for aluminum alloy

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Friction 2024年第3期12卷 490-509页

作者： Zhen-yu ZHOU qiu-Yang ZHENG yu li Cong DING Guang-Jian PENG Zhong-yu PIAO College of Mechanical Engineering Zhejiang University of TechnologyHangzhou 310023China Key Laboratory of Special Purpose Equipment and Advanced Processing Technology Ministry of Education and Zhejiang ProvinceZhejiang University of TechnologyHangzhou 310014China

The gradient nanostructure is machined on the aluminum(Al)alloy by the two-dimensional ultrasonic surface burnishing process(2D-USBP).The mechanism of why the gradient nanostructure enhances wear resistance is *** mechanical properties and microstructure characterization for the gradient nanostructure are performed by operating a nanoindenter,transmission electron microscopy(TEM),and electron backscattered diffraction(EBSD).Dry wear tests are performed on the samples before and after machining to evaluate the wear resistance and *** effect of the gradient nanostructure on the wear resistance is explored by developing the crystal plasticity(CP)finite element and molecular dynamics(MD)*** characterization results show that the 2D-USBP sample prepared a gradient structure of~600μm thick on the aluminum surface,increasing the surface hardness from 1.13 to 1.71 GPa and reducing the elastic modulus from 78.84 to 70.14 *** optimization of the surface microstructure and the increase of the mechanical properties effectively enhance the wear resistance of the sample,with 41.20%,39.07%,and 54.58% of the wear scar areas for the 2D-USBP treated samples to the original samples under 5,10,and 15 N loads,*** gradient nanostructure hinders the slip of dislocations inside the sample during the wear process and reduces the size and scope of plastic deformation;meanwhile,the resistance to deformation,adhesion,and crack initiation and propagation of the sample surface is improved,resulting in enhanced wear resistance.

关键词： structural superlubricity lattice registry elastic deformation strained solitons crystal plasticity molecular dynamics simulations

Effect of Mn content on microstructure and properties of AlCrCuFeMnx high-entropy alloy

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China Foundry 2024年第2期21卷 147-158页

作者： Ning Wang Kai Ma qiu-da li yu-dong yuan Yan-chun Zhao li Feng School of Materials Science and Engineering Lanzhou University of TechnologyLanzhou 730050China State Key Laboratory of Advanced Processing and Reuse of Nonferrous Metals Lanzhou 730050China CNNC Nuclear Power Operation and Management Co. Ltd.Haiyan 314300ZhejiangChina

AlCrCuFeMnx(x=0,0.5,1,1.5,and 2)high-entropy alloys were prepared using the vacuum arc melting *** microstructure and mechanical properties of AlCrCuFeMnxwere analyzed and tested by XRD,SEM,TEM,nanoindentation,and electronic universal *** results indicate that the AlCrCuFeMnxhigh-entropy alloy exhibits a dendritic structure,consisting of dendrites with a BCC structure,interdendrite regions with an FCC structure,and precipitates with an ordered BCC structure that form within the ***(Mn)has a strong affinity for dendritic,interdendritic,and precipitate structures,allowing it to easily enter these *** an increase in Mn content,the size of the precipitated nanoparticles in the dendritic region initially increases and then ***,the area fraction initially decreases and then ***,the alloy’s strength and wear resistance decrease,while its plasticity *** Al Cr Cu Fe Mn1.5alloy boasts excellent mechanical properties,including a hardness of 360 HV and a wear rate of 2.4×10^(-5)mm^(3)·N^(-1)·mm^(-1).It also exhibits impressive yield strength,compressive strength,and deformation rates of 960 MPa,1,700 MPa,and 27.5%,respectively.

关键词： high-entropy alloys microstructure mechanical properties wear resistance strengthening mechanisms

Carbon enhanced nucleophilicity of Na_(3)V_(2)(PO_(4))_(3):A general approach for dendrite-free zinc metal anodes

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Journal of Energy Chemistry 2024年第4期91卷 203-212页

作者： Sijun Wang lingzi Hu Xiaohui li Dan qiu Shunhang qiu Qiancheng Zhou Wenwen Deng Xiaoying Lu Ze Yang Ming qiu Ying yu Institute of Nanoscience and Nanotechnology School of Physical Science and TechnologyCentral China Normal UniversityWuhan 430079HubeiChina School of Material Science and Engineering Suzhou University of Science and TechnologySuzhou 215000JiangsuChina Faculty of Science and Technology Technological and Higher Education Institute of Hong KongHong KongChina

Zincophilic property and high electrical conductivity are both very important parameters to design novel Zn anode for aqueous Zn-ion batteries(AZIBs).However,single material is difficult to exhibit zincophilic property and high electrical conductivity at the same ***,originating from theoretical calculation,a zincophilic particle regulation strategy is proposed to address these limitations and carbon coated Na_(3)V_(2)(PO_(4))_(3)is taken as an example to be a protective layer on zinc metal(NVPC@Zn).Na_(3)V_(2)(PO_(4))_(3)(NVP)is a common cathode material for Zn-ion batteries,which is *** materials not only offer an electron pathway to help Zn deposition onto NVPC surface,but also enhance the zinc nucleophilicity of Na_(3)V_(2)(PO_(4))_(3).Hence,this hybrid coating layer can tune zinc deposition and resist side reactions such as hydrogen generation and Zn metal ***,a symmetrical battery with NVPC@Zn electrode displays highly reversible plating/stripping behavior with a long cycle lifespan over 1800 h at2 mA cm^(-2),much better than carbon and Na_(3)V_(2)(PO_(4))_(3)solely modified Zn *** the Na_(3)V_(2)(PO_(4))_(3)is replaced with zincophobic Al2O3or zincophilic V2O3,the stability of the modified zinc anodes is also *** strategy expands the option of zincophilic materials and provides a general and effective way to stabilize the Zn electrode.

关键词： Zinc-ion batteries Zinc anode Carbon enhanced nucleophilicity Zincophilic particle regulation

Fine Particulate Matter Exposure Induces Toxicity by Regulating Nuclear Factor-κB/toll-like Receptor 4/myeloid Differentiation Primary Response Signaling Pathways in RAW264.7 Cells

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Biomedical and Environmental Sciences 2023年第5期36卷 458-462页

作者： ZHENG Mei Zhu LU Yao LU Ting Ting QIN Peng li yu qiu SHI Dong Fang The Central Laboratory Changchun Normal UniversityChangchun 130000JilinChina College of life Science Changchun Normal UniversityChangchun 130000JilinChina Soybean Research Institute Jilin Academy Agricultural of ScienceChangchun 130033JilinChina

Global air pollution has become a major threat to human health. Daily variations in air pollution have been linked to increased risks of cardiopulmonaryrelated morbidity and mortality. In particular, fine particulate matter(PM) with an aerodynamic diameter ≤ 2.5 μm(PM2.5), which mostly originates from coal combustion, vehicle exhaust, and open sources in Chinese cities, is detrimental to health[1].Epidemiological and experimental investigations have demonstrated that long-term exposure to PM2.5, the most dangerous particulate in the Earth’s atmosphere, is a pivotal risk factor for cardiorespiratory diseases.

关键词： pollution mostly Earth

Insights into Nano-and Micro-Structured Scaffolds for Advanced Electrochemical Energy Storage

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Nano-Micro Letters 2024年第7期16卷 187-230页

作者： Jiajia qiu yu Duan Shaoyuan li Huaping Zhao Wenhui Ma Weidong Shi Yong Lei Fachgebiet Angewandte Nanophysik Institut Für Physik and IMN MacroNanoTechnische Universit.t Ilmenau98693 IlmenauGermany Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization Faculty of Metallurgical and Energy EngineeringKunming University of Science and TechnologyKunming 650093People’s Republic of China School of Chemistry and Chemical Engineering Jiangsu UniversityZhenjiang 212013People’s Republic of China School of Science and Technology Pu’er UniversityPu’er 665000People’s Republic of China

Adopting a nano-and micro-structuring approach to fully unleashing the genuine potential of electrode active material benefits in-depth understandings and research progress toward higher energy density electrochemical energy stor-age devices at all technology readiness *** to various challenging issues,especially limited stability,nano-and micro-structured(NMS)electrodes undergo fast electrochemical performance *** emerging NMS scaffold design is a pivotal aspect of many electrodes as it endows them with both robustness and electrochemical performance enhancement,even though it only occupies comple-mentary and facilitating components for the main ***,extensive efforts are urgently needed toward optimizing the stereoscopic geometrical design of NMS scaffolds to minimize the volume ratio and maximize their functionality to fulfill the ever-increasing dependency and desire for energy power source *** review will aim at highlighting these NMS scaffold design strategies,summariz-ing their corresponding strengths and challenges,and thereby outlining the potential solutions to resolve these challenges,design principles,and key perspectives for future research in this ***,this review will be one of the earliest reviews from this viewpoint.

关键词： Nano-and micro-structured Interconnected porous Scaffolds Electrode design Electrochemical energy storage

GmAP1d regulates flowering time under long-day photoperiods in soybean

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The Crop Journal 2024年第3期12卷 845-855页

作者： Shiyu Guo Yanfei li Hongmei qiu Guoyu Hu Chaosen Zhao Ruizhen Wang Hao Zhang yu Tian Xiaoyu li Bin liu Ying-hui li li-juan qiu College of Agriculture Northeast Agricultural UniversityHarbin 150030HeilongjiangChina State Key Laboratory of Crop Gene Resources and Breeding/The National Key Facility for Crop Gene Resources and Genetic Improvement(NFCRI)/Key Laboratory of Grain Crop Genetic Resources Evaluation and Utilization(MARA) Institute of Crop SciencesChinese Academy of Agricultural SciencesBeijing 100081China Jilin Academy of Agricultural Sciences/National Engineering Research Center for Soybean Changchun 130033JilinChina Crop Research Institute Anhui Academy of Agricultural SciencesHefei 230031AnhuiChina Crops Research Institute of Jiangxi Academy of Agricultural Sciences/Jiangxi Province Key Laboratory of Oilcrops Biology Nanchang 330200JiangxiChina Key Lab of Chinese Medicine Resources Conservation State Administration of Traditional Chinese Medicine of the People’s Republic of ChinaInstitute of Medicinal Plant DevelopmentChinese Academy of Medical Sciences&Peking Union Medical CollegeBeijing 100193China

Flowering time is important for adaptation of soybean(Glycine max)to different ***,we conducted a genome-wide association study of flowering time using a panel of 1490 cultivated soybean *** identified three strong signals at the qFT02-2 locus(Chr02:12037319–12238569),which were associated with flowering time in three environments:Gongzhuling,Mengcheng,and *** analyzing linkage disequilibrium,gene expression patterns,gene annotation,and the diversity of variants,we identified an AP1 homolog as the candidate gene for the qFT02-2 locus,which we named *** one nonsynonymous polymorphism existed among 1490 soybean accessions at position Chr02:*** carrying the Chr02:12087053-T allele flowered significantly earlier than those carrying the Chr02:12087053-A ***,we developed a cleaved amplified polymorphic sequence(CAPS)marker for the SNP at Chr02:12087053,which is suitable for marker-assisted breeding of flowering *** of GmAP1d in the‘Williams 82’background by gene editing promoted flowering under long-day conditions,confirming that GmAP1d is the causal gene for *** analysis of the region surrounding GmAP1d revealed that GmAP1d was artificially selected during the genetic improvement of *** stepwise selection,the proportion of modern cultivars carrying the Chr02:12087053-T allele has increased,and this allele has become nearly fixed(95%)in northern *** findings provide a theoretical basis for better understanding the molecular regulatory mechanism of flowering time in soybean and a target gene that can be used for breeding modern soybean cultivars adapted to different latitudes.

关键词： Soybean Flowering time GWAS GmAP1d Long-day conditions

DynIceData:a gridded ice-water classification dataset at short-time intervals based on observations from multiple satellites over the marginal ice zone

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Big Earth Data 2024年第2期8卷 249-273页

作者： lin Huang yubao qiu Yang li Shuwen yu Wanyang Zhong Changyong Dou Key Laboratory of Digital Earth Science Aerospace Information Research InstituteChinese Academy of SciencesBeijingChina International Research Center of Big Data for Sustainable Development Goals BeijingChina University of Chinese Academy of Sciences BeijingChina School of Resources and Geosciences China University of Mining and TechnologyXuzhouChina

High-resolution observations of short-term changes in sea ice are critical to understanding ice dynamics and also provide important information used in advice to shipping,especially in the *** individual satellite sensors provide periodic sea ice obser-vations with spatial resolutions of tens of meters,information regarding changes that occur over short time intervals of minutes or hours is *** this study,a gridded ice-water classification dataset with a high temporal resolution was developed based on observations acquired by multiple satellite sensors in the Marginal Ice Zone(MIZ).This dataset-DynIceData-which combines Sentinel-1 Synthetic Aperture Radar(SAR)data with Gaofen-3(GF-3)SAR and SDGSAT-1 thermal infrared imagery was used to obtain observations of the MIZ with a range of temporal resolutions ran-ging from minutes to tens of *** areas of the Arctic covered include the Kara Sea,Beaufort Sea,and Greenland Sea during the period from August 2021 to August ***-oriented segmen-tation and thresholding were used to obtain the ice-water classifi-cation map from Sentinel-1 and GF-3 SAR image pairs and Sentinel-1 SAR and SDGSAT-1 thermal image *** time interval between the images in each pair ranged from 1 minute to 68 ***-kilometer grid sample granules with a spatial resolution of 25 m for the GF-3 SAR data and 30 m for the SDGSAT-1 thermal data were *** classification was verified as having an overall accuracy of at least 95.58%.The DynIceData dataset consists of 7338 samples,which could be used as reference data for further research on rapid changes in sea ice patterns at different short time scales and provide support for research on thermodynamic and dynamic models of sea ice in combination with other environmen-tal data,thus potentially improving the accuracy of sea ice forecast-ing using Artificial *** dataset can be accessed at https://***/10.57760/sciencedb.j00001.00784.

关键词： Sea ice dynamics ice-water classification GF-3 SDGSAT-1 marginal ice zone

Three anti-inflammatory polysaccharides from Lonicera japonica Thunb.:insights into the structure-function relationships

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Food Science and Human Wellness 2024年第4期13卷 2197-2207页

作者： yu liu Hongjing Dong Dongxiao Sun-Waterhouse Wenwen li Bin Zhang Jinqian yu Zhichang qiu Zhenjia Zheng Key Laboratory of Food Nutrition and Health in Universities of Shandong College of Food Science and EngineeringShandong Agricultural UniversityTai’an 271018China Key Laboratory for Applied Technology of Sophisticated Analytical Instruments of Shandong Province Shandong Analysis and Test CenterQilu University of Technology(Shandong Academy of Sciences)Jinan 250014China School of Chemical Sciences The University of AucklandPrivate Bag 92019New Zealand

This study demonstrates the feasibility of producing three polysaccharides(neutral LJP-1,acidic LJP-2 and acidic LJP-3)with significant in vitro and in vivo anti-inflammatory activities from the flowers of Lonicera *** three polysaccharides differed in chemical composition,molecular weight(Mw)distribution,glycosidic linkage pattern,functional groups and *** exhibited excellent protective effects(in a dose-dependent manner)in lipopolysaccharide-injured RAW264.7 macrophages and Cu SO4-damaged zebrafish via reducing NO production and inhibiting the overexpressions of inflammation-related transcription factors,inflammatory proteins and cytokines in the NF-κB/MAPK signaling *** antiinflammatory effects varied owing to their different molecular characteristics and chemical ***,LJP-2 at 400μg/m L was the most ***-2 consisted mainly of→5)-α-L-Araf(1→,→4)-α-LGalp A(1→and→2)-α-L-Rhap(1→residues with terminal T-β-***,honeysuckle flowers are good sources of anti-inflammatory polysaccharides,and precise fractionation enables the production of potent antiinflammatory agents for the development of functional foods and healthcare products.

关键词： Honeysuckle polysaccharides Fractionation Molecular characteristics Anti-inflammatory properties Structure-function relationship