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Predicting structure-dependent Hubbard U parameters via machine learning

materials Futures 2024年第2期3卷 161-169页

作者： Guanghui cai Zhendong Cao Fankai Xie Huaxian Jia wei liu Yaxian Wang Feng liu Xinguo Ren Sheng Meng Miao liu Beijing National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of SciencesBeijing 100190People’s Republic of China school of Physical sciences University of Chinese Academy of SciencesBeijing 100190People’s Republic of China Songshan Lake materials Laboratory DongguanGuangdong 523808People’s Republic of China Center of materials science and Optoelectronics engineering University of Chinese Academy of SciencesBeijing 100049People’s Republic of China Tencent AI Lab TencentShenzhen 518057People’s Republic of China Department of materials science and engineering University of UtahSalt Lake CityUT 84112United States of America

DFT+U is a widely used treatment in the density functional theory(DFT)to deal with correlated materials that contain open-shell elements,whereby the quantitative and sometimes even qualitative failures of local and semi-local approximations can be corrected without much computational ***,finding appropriate U parameters for a given system and structure is non-trivial and computationally intensive,because the U value has generally a strong chemical and structural *** this work,we address this issue by building a machine learning(ML)model that enables the prediction of material-and structure-specific U values at nearly no computational *** Mn–O system as an example,the ML model is trained by calibrating DFT+U electronic structures with the hybrid functional results of more than 3000 *** model allows us to determine an accurate U value(MAE=0.128 eV,R^(2)=0.97)for any given Mn–O *** analysis reveals that M–O bond lengths are key local structural properties in determining the U *** approach of the ML U model is universally applicable,to significantly expand and solidify the use of the DFT+U method.

关键词： DFT+U machine learning Bayesian optimization

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LLTH‑YOLOv5:A Real‑Time Traffic Sign Detection Algorithm for Low‑Light Scenes

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Automotive Innovation 2024年第1期7卷 121-137页

作者： Xiaoqiang Sun Kuankuan liu Long Chen Yingfeng cai Hai Wang Automotive engineering Research institute Jiangsu UniversityZhenjiang 212013China school of Automotive and Traffic engineering Jiangsu UniversityZhenjiang 212013China

Traffic sign detection is a crucial task for autonomous driving ***,the performance of deep learning-based algorithms for traffic sign detection is highly affected by the illumination conditions of *** existing algo-rithms demonstrate high accuracy in well-lit environments,they suffer from low accuracy in low-light *** paper proposes an end-to-end framework,LLTH-YOLOv5,specifically tailored for traffic sign detection in low-light scenarios,which enhances the input images to improve the detection *** proposed framework comproses two stages:the low-light enhancement stage and the object detection *** the low-light enhancement stage,a lightweight low-light enhancement network is designed,which uses multiple non-reference loss functions for parameter learning,and enhances the image by pixel-level adjustment of the input image with high-order *** the object detection stage,BIFPN is introduced to replace the PANet of YOLOv5,while designing a transformer-based detection head to improve the accuracy of small target ***,GhostDarkNet53 is utilized based on Ghost module to replace the backbone network of YOLOv5,thereby improving the real-time performance of the *** experimental results show that the proposed method significantly improves the accuracy of traffic sign detection in low-light scenarios,while satisfying the real-time requirements of autonomous driving.

关键词： Deep learning Traffic sign detection Low-light enhancement YOLOv5 Object detection

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Climate warming is significantly influenced by rising summer maximum temperatures: insights from tree-ring evidence of the Western Tianshan Mountains, china

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Journal of Forestry Research 2024年第4期35卷 47-59页

作者： Meng Ren Yu liu Qiufang cai Qiang Li Huiming Song Changfeng Sun The State Key Laboratory of Loess and Quaternary Geology Institute of Earth EnvironmentChinese Academy of SciencesXi’an 710061People’s Republic of China Xi’an institute for Innovative Earth Environment Research Xi’an 710061People’s Republic of China institute of Desert Meteorology China Meteorological AdministrationÜrümqi 830002People’s Republic of China Center for Excellence in Quaternary science and Global Change Chinese Academy of SciencesXi’an 710061People’s Republic of China school of Human Settlements and Civil engineering Xi’an Jiaotong UniversityXi’an 710049People’s Republic of China Qingdao National Laboratory for Marine science and technology Qingdao 266237People’s Republic of China

As one of the regions most affected by global cli-mate warming,the Tianshan mountains has experienced sev-eral ecological crises,including retreating glaciers and water *** warming in these mountains is considered mainly to be caused by increases in minimum temperatures and winter temperatures,while the influence of maximum temperatures is *** this study,a 300-year tree-ring chronology developed from the Western Tianshan Moun-tains was used to reconstruct the summer(June-August)maximum temperature(T_(max6-8))variations from 1718 to *** reconstruction explained 53.1% of the variance in the observed T_(max6-8).Over the past 300 years,the T_(max6-8)reconstruction showed clear interannual and decadal *** was a significant warming trend(0.18°C/decade)after the 1950s,which was close to the increasing rates of the minimum and mean *** increase in maximum temperature was also present over the whole Tianshan mountains and its impact on climate warming has *** T_(max6-8) variations in the Western Tianshan mountains were influenced by frequent volcanic eruptions combined with the influence of solar activity and the sum-mer North Atlantic *** study reveals that cli-mate warming is significantly influenced by the increase in maximum temperatures and clarifies possible driving mech-anisms of temperature variations in the Western Tianshan mountains which should aid climate predictions.

关键词： Tree rings Western Tianshan mountains Temperature change Climate warming

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Improved cyclic stability of LiNi_(0.8)Mn_(0.1)Co_(0.1O2)cathode enabled by a novel CEI forming additive

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Frontiers in Energy 2024年第4期18卷 535-544页

作者： Zulipiya SHADIKE Yiming CHEN Lin liu Xinyin cai Shuiyun SHEN Junliang ZHANG institute of Fuel Cells School of Mechanical EngineeringShanghai Jiao Tong UniversityShanghai 200240China

The undesired side reactions at electrode/electrolyte interface as well as the irreversible phase evolution during electrochemical cycling significantly affect the cyclic performances of nickel-rich NMCs electrode *** optimization is an effective approach to suppress such an adverse side reaction,thereby enhancing the electrochemical ***,a novel boron-based film forming additive,tris(2,2,2-trifluoroethyl)borate(TTFEB),has been introduced to regulate the interphasial chemistry of LiNi0.8Mn0.1Co0.1O2(NMC811)cathode to improve its long-term cyclability and rate *** results of multi-model diagnostic study reveal that formation lithium fluoride(LiF)-rich and boron(B)containing cathode electrolyte interphase(CEI)not only stabilizes cathode surface,but also prevents electrolyte ***,homogenously distributed B containing species serves as a skeleton to form more uniform and denser CEI,reducing the interphasial ***,the Li/NMC811 cell with the TTFEB additive delivers an exceptional cycling stability with a high-capacity retention of 72.8%after 350 electrochemical cycles at a 1 C current rate,which is significantly higher than that of the cell cycled in the conventional electrolyte(59.7%).These findings provide a feasible pathway for improving the electrochemical performance of Ni-rich NMCs cathode by regulating the interphasial chemistry.

关键词： NMC811 cathode electrolyte interphase film forming additives cyclic stability

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Subnanometric bimetallic Pt-Pd clusters in zeolites for efficient hydrogen production and selective tandem hydrogenation of nitroarenes

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science china Chemistry 2024年第9期67卷 2911-2917页

作者： Jiafu Li Tao cai Yanran Feng Xia liu Ning Wang Qiming Sun institute of Sustainable Energy and Resources College of Chemistry and Chemical EngineeringKey Laboratory of Shandong Provincial Universities for Functional Molecules and MaterialsQingdao UniversityQingdao 266071China Innovation Center for Chemical sciences College of ChemistryChemical Engineering and Materials ScienceJiangsu Key Laboratory of Advanced Negative Carbon TechnologiesSoochow UniversitySuzhou 215123China

The solvolysis of ammonia borane(AB)and the hydrogenation of nitroarenes represent significant reactions for hydrogen generation and value-added chemical *** strategic engineering of the catalysts is imperative for surmounting obstacles associated with their stability and catalytic *** this work,subnanometric bimetallic Pt–Pd clusters were encapsulated within silicalite-1(S-1)zeolites through a ligand-protected in-situ hydrothermal synthesis *** synergetic effect of bimetallic composition and zeolite confinement markedly enhances the catalytic performance of representative Pt_(0.5)Pd_(0.5)@S-1-H catalyst,affording exceptional turnover frequency(TOF)values of 1,043 and 573 mol_(H_(2))mol_(metal)^(-1)min^(-1)for AB hydrolysis and methanolysis at ambient conditions,respectively,surpassing most of the state-of-the-art Pt-based *** and isotopic experiments reveal that the bimetallic catalytic system remarkably boosts the O-H cleavage of water,thereby facilitating the H_(2) production from AB ***,a conspicuous synergistic effect is demonstrated in the shape-selective tandem hydrogenation of nitroarenes,with the bimetallic catalyst facilitating both AB hydrolysis and nitroarene hydrogenation,giving a high TOF value of 1,260 h^(-1)under atmospheric *** study not only demonstrates the effectiveness of bimetallic nanocatalysts encapsulated in zeolites for hydrogen production from chemical hydrogen storage materials,but also paves the way for the design of catalysts with multifunctional active sites capable of synergistically promoting tandem catalytic processes.

关键词： subnanometer bimetallic cluster zeolite synergistic effect ammonia borane solvolysis selective tandem hydrogenation

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The First-in-Human Whole-Body Dynamic Pharmacokinetics Study of Aptamer

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Research 2024年第1期2023卷 119-130页

作者： Ding Ding Haitao Zhao Dali wei Qinglai Yang cai Yang Ruowen Wang Yumei Chen Lianghua Li Shuxian An Qian Xia Gang Huang Jianjun liu Zeyu Xiao weihong Tan institute of Molecular Medicine(IMM) Renji HospitalState Key Laboratory of Oncogenes and Related GenesShanghai Jiao Tong University School of Medicineand College of Chemistry and Chemical EngineeringShanghai Jiao Tong UniversityShanghai 200240China Department of Nuclear Medicine Renji HospitalSchool of MedicineShanghai Jiao Tong UniversityShanghai 200127China Center for Molecular Imaging Probes Cancer Research InstituteUniversity of South ChinaHengyangHunan 421001China The Key Laboratory of Zhejiang Province for Aptamers and Theranostics Zhejiang Cancer HospitalHangzhou Institute of Medicine(HIM)Chinese Academy of SciencesHangzhouZhejiang 310022China Molecular science and Biomedicine Laboratory(MBL) State Key Laboratory of Chemo/Biosensing and ChemometricsCollege of Chemistry and Chemical EngineeringHunan UniversityChangshaHunan 410082China Shanghai Key Laboratory of Molecular Imaging Shanghai University of Medicine and Health SciencesShanghai 201318China Department of Pharmacology and Chemical Biology Shanghai Jiao Tong University School of MedicineShanghai200127China

Serving as targeting ligands,aptamers have shown promise in precision ***,the lack of knowledge of the biosafety and metabolism patterns in the human body largely impeded aptamers’clinical *** bridge this gap,here we report the first-in-human pharmacokinetics study of protein tyrosine kinase 7 targeted SGC8 aptamer via in vivo PET tracking of gallium-68(^(68)Ga)radiolabeled *** specificity and binding affinity of a radiolabeled aptamer,named ^(68)Ga[Ga]-NOTA-SGC8,were maintained as proven in *** preclinical biosafety and biodistribution evaluation confirmed that aptamers have no biotoxicity,potential mutation risks,or genotoxicity at high dosage(40 mg/kg).Based on this result,a first-in-human clinical trial was approved and carried out to evaluate the circulation and metabolism profiles,as well as biosafety,of the radiolabeled SGC8 aptamer in the human *** advantage of the cutting-edge total-body PET,the aptamers’distribution pattern in the human body was acquired in a dynamic fashion.

关键词： metabolism dosage Whole

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Enhancement of–OH content on mechanical properties of antiperovskite solid electrolytes

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Nano Research 2024年第7期17卷 6139-6146页

作者： Zunqiu Xiao Huaying Wang Ningyuan cai Yutong Li Kejia Xiang wei wei Tao Ye Zhongtai Zhang Shitong Wang Zilong Tang State Key Lab of New Ceramics and Fine Processing School of Materials Science and EngineeringTsinghua UniversityBeijing 100084China College of New Energy Advanced Chemical Engineering and Energy Materials Research CenterChina University of Petroleum(East China)Qingdao 266580China Department of Nuclear science and engineering Massachusetts Institute of TechnologyCambridgeMA 02139USA

All-solid-state batteries,renowned for their enhanced safety and high energy density,have garnered broad *** solid electrolytes are highly anticipated for their balanced ***,their high Young’s modulus and inadaptability to volume change during cycling lead to poor contact and eventual battery *** this work,Young’s modulus of Li_(1+x)(OH)_(x)Cl samples is lowered to a level comparable to that of sulfide by regulating the–OH *** the–OH content increases,Young’s modulus of Li_(1+x)(OH)_(x)Cl samples decreases *** may be due to the local aggregation of–OH groups,forming cavities similar to LiOH structure,which reduces the bonding of the *** the premise of high Li-ion conductivity and electrochemical stability,the lowered Young’s modulus improves the contact between the solid electrolyte and the electrodes,forming a strong and stable interfacial layer,thereby improving interfacial and cycling *** symmetrical lithium metal cell shows excellent cycle performance of 600 h,and the assembled LiFePO_(4)|Li_(2.4)(OH)1.4Cl|Li cell shows significantly enhanced cycling endurance with 80%capacity retention after 150 *** work not only emphasizes the crucial importance of Young’s modulus in improving interface issues but also offers innovative approaches to advance the mechanical properties of solid electrolytes.

关键词： mechanical properties -OH content anti-perovskite solid electrolytes Li-ion batteries

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Nano-Ni-Induced Electronic Modulation of MoS2 Nanosheets Enables Energy-Saving H2 Production and Sulfide Degradation

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Energy & Environmental materials 2024年第3期7卷 232-239页

作者： Fan liu Xinghong cai Yang Tang Wenqian liu Qianwei Chen Peixin Dong Maowen Xu Yangyang Tan Shujuan Bao institute for Clean Energy & Advanced materials School of Materials and EnergySouthwest University

Electrocatalytic hydrogen evolution and sulfion (S2-) recycling are promising strategies for boosting H2production and removing environmental ***,a nano-Ni-functionalized molybdenum disulfide （MoS2）nanosheet was assembled on steel mesh （Ni-MoS2/SM） for use in sulfide oxidation reaction-assisted,energy-saving *** and theoretical calculation results revealed that anchoring nano-Ni on highsurface-area slack MoS2 nanosheets not only optimized catalyst adsorption of polysulfides but also played an important role in promoting hydrogen evolution reaction kinetics by absorbing OHad,thereby greatly enhancing the catalytic performance toward sulfide oxidation reaction and hydrogen evolution ***,the Ni/MoS2-based hydrogen evolution reaction+sulfide oxidation reaction system achieved nearly 100%hydrogen production efficiency and only consumed 61%less power per kWh than the oxygen evolution reaction+hydrogen evolution reaction system,which suggested our proposed Ni-MoS2and novel hydrogen production system are promising for sustainable energy production.

关键词： hydrogen evolution reaction low energy consumption molybdenum disulfide sulfide oxidation reaction

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Fractal Studies on Primary Phase Morphology of TA15 Titanium Alloy after Hot Compressive Deformation

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Journal of Shanghai Jiaotong university(science) 2011年第3期16卷 343-346页

作者：杨夏炜朱景川来忠红刘勇占家军 school of materials science and engineering harbin institute of technology

The goal of this study is to establish relationships between the hot compression deformation behaviors and the fractal dimension of primary phase morphology of TA15 titanium alloy using the analytical methods of metallurgical microscope and transmission electron microscope coupled with box-counting dimension method. The hot compression deformation behaviors vary with decreasing fractal dimension owing to the change of microstructure caused by different parameters of the hot compressive *** results indicate that TA15 alloy shows dynamic recrystallization characteristics at deformation temperature lower than 850℃while fractal dimension exhibits a moderate decreasing trend with the temperature increasing,and shows dynamic recovery characteristics at deformation temperature higher than 850℃while fractal dimension reduces rapidly with the temperature *** fractal dimension displays non-linear relationship with fraction of primary phase and with aspect ratio of primary phase.

关键词： compression deformation behaviors fractal dimension TA15 alloy box-counting dimension

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Study on preparation,characterization and application of mixed-colorants thermochromic microcapsules

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Particuology 2024年第5期88卷 89-97页

作者： Lan Zhou Jingpeng Ye Qinze cai Guojin liu Mehran Dadgar Guocheng Zhu Guoqing Zhang College of Textile science and engineering (International institute of Silk) Zhejiang Sci-Tech UniversityHangzhou310018China school of materials science& engineering Zhejiang Sci-Tech UniversityHangzhou310018China Department of Textile University of NeyshaburAdib BoulevardKhorasan Razavi ProvinceIran Zhejiang Charming Dyeing and Finishing Co. LtdJiaxing314500China Zhejiang Provincial Innovation Center of Advanced Textile technology Shaoxing312000China

In order to expand the color-change range and make the discoloration temperature suitable for the daily textiles,a new formulation of mixed-colorants thermochromic core material is designed,in which crystal violet lactone(CVL)is the basic color former,bisphenol A(BPA)is the developer,especially the solvent-based dye and dodecyl dedecanoate are used as the extended dye and the solvent,*** electron microscope(SEM),differential scanning calorimeter(DSC)and thermogravimetric analyzer(TGA)were applied to study the morphology,encapsulation rate,non-isothermal crystallization behavior and thermal stability of the mixed-colorant thermochromic microcapsules(MCTMs)prepared by in-situ *** results show that MCTMs have good sphericity,uniform particle size,good thermal stability and the encapsulation rate can reach 86.73%.Under the non-isothermal conditions,the encapsulation of formaldehyde-melamine resin wall material can slightly reduce the crystallization rate of the solvent,but does not affect the relative crystallinity,thermal properties and discoloration sensitivity of the core *** the variety of ambient temperatures in the range of 20–35℃,the printed cotton fabrics with MCTMs could change color reversibly between different tones with good reliability and durability,and exhibit more gorgeous colors than the common thermochromic materials.

关键词： Thermochromic microcapsule Color-change range Phase-change material Crystallization behavior

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