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High-throughput calculations combining machine learning to investigate the corrosion properties of binary Mg alloys

Journal of Magnesium and Alloys 2024年第4期12卷 1406-1418页

作者： Yaowei Wang Tian Xie Qingli Tang Mingxu Wang Tao Ying Hong Zhu Xiaoqin Zeng university of Michigan-Shanghai Jiao Tong university Joint Institute Shanghai Jiao Tong University200240ShanghaiChina State Key Laboratory of Metal Matrix Composites Shanghai Jiao Tong UniversityShanghai200240China

Magnesium(Mg)alloys have shown great prospects as both structural and biomedical materials,while poor corrosion resistance limits their further *** this work,to avoid the time-consuming and laborious experiment trial,a high-throughput computational strategy based on first-principles calculations is designed for screening corrosion-resistant binary Mg alloy with intermetallics,from both the thermodynamic and kinetic *** stable binary Mg intermetallics with low equilibrium potential difference with respect to the Mg matrix are firstly ***,the hydrogen adsorption energies on the surfaces of these Mg intermetallics are calculated,and the corrosion exchange current density is further calculated by a hydrogen evolution reaction(HER)kinetic *** intermetallics,e.g.Y_(3)Mg,Y_(2)Mg and La_(5)Mg,are identified to be promising intermetallics which might effectively hinder the cathodic ***,machine learning(ML)models are developed to predict Mg intermetallics with proper hydrogen adsorption energy employing work function(W_(f))and weighted first ionization energy(WFIE).The generalization of the ML models is tested on five new binary Mg intermetallics with the average root mean square error(RMSE)of 0.11 *** study not only predicts some promising binary Mg intermetallics which may suppress the galvanic corrosion,but also provides a high-throughput screening strategy and ML models for the design of corrosion-resistant alloy,which can be extended to ternary Mg alloys or other alloy systems.

关键词： Mg intermetallics Corrosion property High-throughput Density functional theory Machine learning

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Triphenylphosphine-Assisted Exsolution Engineering on Ruddlesden-Popper Perovskites for Promoting Oxygen Evolution

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Energy & Environmental Materials 2024年第4期7卷 433-441页

作者： Juan Bai Jing Shang Jun Mei Dongchen Qi Ting Liao Ziqi Sun School of Chemistry and Physics Queensland University of Technology Centre for Materials Science Queensland University of Technology School of Materials Science and Engineering Shaanxi University of Science and Technology School of Mechanical Medical and Process Engineering Queensland University of Technology

Metal exsolution engineering has been regarded as a promising strategy for activating intrinsically inert perovskite oxide catalysts toward efficient oxygen evolution *** metal exsolution processes on perovskites are often achieved by using the reducing hydrogen gas; however,this is not effective for the relatively stable phase,such as Ruddlesden-Popper perovskite oxides.

关键词： exsolution oxygen evolution perovskite reconstruction Ruddlesden–Popper

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What can we learn from quality assurance badges in open-source software?

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Science China(Information Sciences) 2024年第4期67卷 146-163页

作者： Feng LI Yiling LOU Xin TAN Zhenpeng CHEN Jinhao DONG Yang LI Xuanzhi WANG Dan HAO Lu ZHANG MoE Key Lab of HCST School of Computer SciencePeking University Department of Computer Science Purdue University School of Computer Science & Engineering Beihang University(BUAA) Department of Computer Science University College London(UCL)

In the development of open-source software(OSS), many developers use badges to give an overview of the software and share some key features/metrics conveniently. Among various badges, quality assurance(QA) badges make up a large proportion and are the most prevalent because QA is of vital importance in software development, and ineffective QA may lead to anomalies or defects. In this paper, we focus on QA badges in open-source projects, which present quality assurance information directly and instantly,and aim to produce some interesting findings and provide practical implications. We collect and analyze 100000 projects written in popular programming languages from GitHub and conduct a comprehensive empirical study both inside and outside QA badges. Inside QA badges, we build a category classification for all QA badges based on the properties they focus on, which shows the types of QA badges developers use. Then,we analyze the frequency of the properties that QA badges focus on, and property combinations, too, which present their use status. We find that QA badges focus on various properties while developers give different preferences to different properties. The use status also differs between different programming languages. For example, projects written in C focus on Security to a great extent. Our findings also provide implications for developers and badge providers. Outside QA badges, we conduct a correlation analysis between QA badges and some software metrics that have potential relationships with code quality, contribution quality, and popularity. We find that QA badges have statistically significant correlations with various software metrics.

关键词： quality assurance badge open-source software code quality empirical study

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Centered Waves for the Two-dimensional Pseudo-Steady van der Waals Gas Satisfied Maxwell's Law Around a Sharp Corner

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Chinese Annals of Mathematics,Series B 2024年第4期45卷 537-554页

作者： Shuangrong LI Wancheng SHENG Department of Mathematics Shanghai University Shanghai 200444 China Department of Mathematics Zhejiang University of Science and Technology Department of Mathematics Newtouch Center for Mathematics of Shanghai University Shanghai University

In this paper, the authors study the centered waves for the two-dimensional(2D for short) pseudo-steady supersonic flow with van der Waals gas satisfied Maxwell's law around a sharp corner. In view of the initial value of the specific volume and the properties of van der Waals gas, the centered waves at the sharp corner are constructed by classification. It is shown that the supersonic incoming flow turns the sharp corner by a centered simple wave or a centered simple wave with right-contact discontinuity or a composite wave(jump-fan, fan-jump or fan-jump-fan), or a combination of waves and constant state. Moreover, the critical angle of the sharp corner corresponding to the appearance of the vacuum phenomenon is obtained.

关键词： Centered simple wave Composite wave Two-dimensional Euler equations Van der Waals gas

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Accumulated-state-error-based event-triggered sampling scheme and its application to H∞ control of sampled-data systems

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Science China(Information Sciences) 2024年第6期67卷 328-341页

作者： Xian-Ming ZHANG Qing-Long HAN Bao-Lin ZHANG Xiaohua GE Dawei ZHANG School of Science Computingand Engineering TechnologiesSwinburne University of Technology College of Automation and Electronic Engineering Qingdao University of Science & Technology School of Mathematics Shandong University

This paper is concerned with event-triggered H∞control of sampled-data systems. Its novelties lie in three aspects:（i） A novel accumulated-state-error-based event-triggered scheme is introduced by comparing the integral of the state error from tk to t with the system state sampled at tk. This condition works well due to the fact that the so-called Zeno behaviour does not occur.（ii） A novel Lyapunov functional is constructed to establish a criterion to ensure some certain H∞performance of the closed-loop system. This Lyapunov functional is dependent on the integral of the state error involved in the event-triggered scheme.（iii） Under the event-triggered sampling scheme, suitable state-feedback controllers can be designed rather than be given a priori. Moreover, a self-triggered implementation of the proposed event-triggered sampling scheme is presented as well. Finally, a batch reactor model and an inverted pendulum system are given to demonstrate the effectiveness of the proposed method.

关键词： event-triggered sampling self-triggered implementation $H_\infty$ control looped-functional

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Efficient optimization of electron transfer pathway by constructing phosphide/ceria interface boosts seawater hydrogen production

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Journal of Energy Chemistry 2024年第8期95卷 490-498,I0011页

作者： Yifan Zhao Lingfeng Yang Youyu Long Min Xi Anran Chen Hua Zhang School of Materials and Energy Yunnan UniversityKunming 650091YunnanChina Electron Microscopy Centre of Yunnan university Yunnan UniversityKunming 650091YunnanChina

Developing efficient and durable hydrogen evolution reaction(HER)electrocatalysts is one of the most important issues for the commercialization of seawater electrolysis,but it remains ***,we report a CeO_(2)-CoP nanoneedle array catalyst loaded on Ti mesh(CeO_(2)-CoP/TM)with workfunction-induced directional charge transport *** CeO_(2)-CoP/TM catalyst showed superior HER catalytic activity and stability,with over potentials of 41 and 60 mV to attain 10 mA cm^(-2),in 1 M KOH and 1 M KOH+seawater electrolyte,*** results and theoretical calculations reveal that the work function drives the charge transfer from CeO_(2)to CoP,which effectively balances the electronic density of CoP and CeO_(2),optimizes the d-band center,and accelerates the water activation kinetics,thus enhancing the HER *** solar-driven water electrolysis device displays a high and stable solar-to-hydrogen conversion efficiency of 19.6%.This study offers a work function-induced directional charge transport strategy to design efficient and durable catalysts for hydrogen production.

关键词： Work function Heterostructure Charge transport Seawater splitting Solar-to-hydrogen

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Methanol steam reforming for hydrogen production driven by an atomically precise Cu catalyst

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Green Energy & Environment 2024年第7期9卷 1079-1084页

作者： Weigang Hu Haoqi Liu Yuankun Zhang Jiawei Ji Guangjun Li Xiao Cai Xu Liu Wen Wu Xu Weiping Ding Yan Zhu School of Chemistry and Chemical Engineering Nanjing University School of Physical Science and Technology Ningbo University

Plasmon-induced hot-electron transfer from metal nanostructures is being intensely pursed in current photocatalytic research,however it remains elusive whether molecular-like metal clusters with excitonic behavior can be used as light-harvesting materials in solar energy utilization such as photocatalytic methanol steam *** this work,we report an atomically precise Cu13cluster protected by dual ligands of thiolate and phosphine that can be viewed as the assembly of one top Cu atom and three *** Cu13H10（SR）3（PR’3）7(SR=2,4-dichlorobenzenethiol,PR’3=P（4-FC6H4）3) cluster can give rise to highly efficient light-driven activity for methanol steam reforming toward H2production.

关键词： Nanocluster Photocatalysis Methanol steam reforming Atomically precise Copper catalyst

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Enantioselective iridium-catalyzed allylic substitution with a Reformatsky reagent: direct construction of β-stereogenic homoallylic esters

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Science China Chemistry 2024年第11期67卷 3791-3797页

作者： Debasis Pal Kirana D.Veeranna Yuk Fai Wong P.Andrew Evans Department of Chemistry Queen's University Xiangya School of Pharmaceutical Sciences Central South University

The Reformatsky reagent derived from ethyl bromoacetate circumvents the challenge associated with the direct regio-and enantioselective iridium-catalyzed allylic alkylation with an unstabilized aliphatic ester enolate. Notably, this work represents the first example of using a Reformatsky reagent in a metal-allyl reaction, which permits the direct construction of enantioenriched β-stereogenic homoallylic esters without preactivation of the pronucleophile or post-reaction modification of the product(e.g., thermal decarboxylation of a 1,3-dicarbonyl). Moreover, the process allows the coupling of a broad range of sterically and electronically diverse electrophiles bearing aryl, heteroaryl and alkenyl derivatives, including the significantly more challenging alkyl-substituted allylic carbonates. The versatility of the ester product is exemplified by a series of functional group manipulations and the development of a concise and efficient enantioselective total synthesis of the natural product,(+)-descurainolide A. Finally, mechanistic studies indicate that the zinc enolate behaves as a soft nucleophile that undergoes outer-sphere alkylation.

关键词： allylic substitution asymmetric catalysis mechanistic studies natural product synthesis Reformatsky reagent

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Practical cloud storage auditing using serverless computing

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Science China(Information Sciences) 2024年第3期67卷 33-47页

作者： Fei CHEN Jianquan CAI Tao XIANG Xiaofeng LIAO College of Computer Science and Software Engineering Shenzhen University College of Computer Science Chongqing University

Cloud storage auditing research is dedicated to solving the data integrity problem of outsourced storage on the cloud. In recent years, researchers have proposed various cloud storage auditing schemes using different techniques. While these studies are elegant in theory, they assume an ideal cloud storage model;that is, they assume that the cloud provides the storage and compute interfaces as required by the proposed schemes. However, this does not hold for mainstream cloud storage systems because these systems only provide read and write interfaces but not the compute interface. To bridge this gap, this work proposes a serverless computing-based cloud storage auditing system for existing mainstream cloud object storage. The proposed system leverages existing cloud storage auditing schemes as a basic building block and makes two adaptations. One is that we use the read interface of cloud object storage to support block data requests in a traditional cloud storage auditing scheme. Another is that we employ the serverless computing paradigm to support block data computation as traditionally required. Leveraging the characteristics of serverless computing, the proposed system realizes economical, pay-as-you-go cloud storage auditing. The proposed system also supports mainstream cloud storage upper layer applications(e.g., file preview) by not modifying the data formats when embedding authentication tags for later auditing. We prototyped and open-sourced the proposed system to a mainstream cloud service, i.e., Tencent Cloud. Experimental results show that the proposed system is efficient and promising for practical use. For 40 GB of data, auditing takes approximately 98 s using serverless computation. The economic cost is 120.48 CNY per year, of which serverless computing only accounts for 46%. In contrast, no existing studies reported cloud storage auditing results for real-world cloud services.

关键词： cloud storage auditing serverless computing object storage usability

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SDCC: software-defined collective communication for distributed training

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Science China(Information Sciences) 2024年第9期67卷 105-125页

作者： Xin JIN Zhen ZHANG Yunshan JIA Yun MA Xuanzhe LIU School of Computer Science Peking University Department of Computer Science and Technology Johns Hopkins University

Communication is crucial to the performance of distributed training. Today's solutions tightly couple the control and data planes and lack flexibility, generality, and performance. In this study, we present SDCC, a software-defined collective communication framework for distributed training. SDCC is based on the principle of modern systems design to effectively decouple the control plane from the data *** abstracts the operations for collective communication in distributed training with dataflow operations and unifies computing and communication with a single dataflow graph. The abstraction, together with the unification, is powerful: it enables users to easily express new and existing collective communication algorithms and optimizations, simplifies the integration with different computing engines(e.g., Py Torch and Tensor Flow) and network transports(e.g., Linux TCP and kernel bypass), and allows the system to improve performance by exploiting parallelism exposed by the dataflow graph. We further demonstrate the benefits of SDCC in four use cases.

关键词： machine learning systems distributed training deep learning collective communication software-defined networking

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