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Recent advances of ferro-/piezoelectric polarization effect for dendrite-free metal anodes

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Rare Metals 2023年第8期42卷 2516-2544页

作者： Hai-Xia Zhang Peng-Fei Wang Chuan-Gang Yao Shi-Peng Chen ke-di cai Fa-Nian Shi School of Materials Science and Engineering Shenyang University of TechnologyShenyang 110870China School of Environmental and Chemical Engineering Shenyang University of TechnologyShenyang 110870China College of Chemistry and Materials Engineering Bohai UniversityJinzhou 121013China

Metal anodes based on plating/stripping electrochemistry,for instance,common alkaline metal lithium(Li),sodium(Na),potassium(K),polyvalent metal magnesium(Mg),aluminum(Al),calcium(Ca)and zinc(Zn)are imminently evoked and increasingly researched for future generation high-energy-density rechargeable batteries due to their large theoretical capacity,low electrochemical potential,and superior electronic conductivity in recent ***,the uncontrolled dendrite formation issue induces low Coulombic efficiency,short lifespan,and hazardous security risks,hindering the actual applications of metal *** various solutions,the utilization of ferro-/piezoelectric materials for metal anodes displays active effects on decreasing local current density,suppressing dendrite growth,and tolerating volume expansion benefits from the unique ferro-/piezoelectric polarization *** review presents the research progress of ferro-/piezoelectric polarization effect for regulating the dendritic growth of metal anodes for the first ***,the current challenges and strategies of metal anodes are ***,ferro-/piezoelectric materials and their working principle are ***,the recent research progress of ferroelectric and piezoelectric materials on dynamic regulation of dendrite growth is summarized,and the future perspectives are *** hope this review could draw more attention in designing metal anodes with self-polarization materials and promoting their practical applications.

关键词： Metal anode Ferro-/piezoelectric material Polarization effect Dendrite-free Lithium Perovskite

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煤表面含氧官能团吸附氮化物的模拟计算研究

原子与分子物理学报 2025年第2期42卷 1-7页

作者：孙潇镝唐克王聚财富添洪新辽宁工业大学化学与环境工程学院锦州121001

煤表面六种常见的官能团结构单元包括酚羟基Ph-OH、羧基-COOH、羰基-C=O、醚键-O-、醇羟基R-OH和烷基R,采用巨正则蒙特卡洛(GCMC)和密度泛函理论(DFT)从原子层面模拟计算煤表面官能团对苯胺、吡啶、喹啉三种典型氮化物的吸附性能.通过... 详细信息

煤表面六种常见的官能团结构单元包括酚羟基Ph-OH、羧基-COOH、羰基-C=O、醚键-O-、醇羟基R-OH和烷基R,采用巨正则蒙特卡洛(GCMC)和密度泛函理论(DFT)从原子层面模拟计算煤表面官能团对苯胺、吡啶、喹啉三种典型氮化物的吸附性能.通过计算分析前线轨道、吸附能及分子间吸附距离等参数,探究三种氮化物在煤表面不同官能团上的吸附机理,结果表明煤表面模型上各官能团对三种氮化物的吸附强弱顺序均为:-COOH>R-OH>Ph-OH>-C=O>-O->R,三种氮化物在煤表面官能团的吸附强弱顺序为:吡啶>喹啉>苯胺.

关键词：煤官能团氮化物模拟吸附

Ag^(+)、Zn^(2+)、Cr^(3+)改性Y型分子筛吸附脱除喹啉的模拟计算研究

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原子与分子物理学报 2025年第1期42卷 61-68页

作者：孙潇镝唐克高畅富添王聚财洪新辽宁工业大学化学与环境工程学院锦州121001 葫芦岛市应急管理局葫芦岛125000

首先考察了吸附时间对三种改性Y型分子筛AgY、ZnY、CrY吸附脱除模拟燃料中喹啉的影响,结果发现三种分子筛对喹啉的吸附容量和去除率大小顺序均为:AgY>CrY>ZnY.运用Materials Studio软件,采用巨正则蒙特卡洛(GCMC)和密度泛函理论(DFT)对... 详细信息

首先考察了吸附时间对三种改性Y型分子筛AgY、ZnY、CrY吸附脱除模拟燃料中喹啉的影响,结果发现三种分子筛对喹啉的吸附容量和去除率大小顺序均为:AgY>CrY>ZnY.运用Materials Studio软件,采用巨正则蒙特卡洛(GCMC)和密度泛函理论(DFT)对改性Y型分子筛吸附喹啉机理进行了模拟计算研究,得出以下结论:模拟计算AgY、ZnY、CrY的比表面积和孔体积与其低温N2吸附-脱附表征结果基本一致,并且发现改性Y型分子筛的吸附脱氮能力与比表面积和孔体积关系不大;以Fukui函数为基础,采用Mulliken和Hirshfeld两种布局数分析方法模拟计算了三种改性Y型分子筛的相对亲电性并分析Lewis酸强弱,其Lewis酸大小顺序为:AgY>CrY>ZnY;对三种改性分子筛进行了前线轨道分析,其化学吸附活性大小为AgYCrY>ZnY,模拟计算所得各种结果与实验结果顺序完全一致.

关键词： Y型分子筛改性吸附喹啉模拟

Heuristics for Online Scheduling on Identical Parallel Machines with Two GoS Levels

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Journal of Systems Science & Complexity 2019年第4期32卷 1180-1193页

作者： cai Shuang LIU ke Logistics R&D Department Beijing Jingdong Zhenshi Information Technology Co.Ltd.Beijing 100176China Academy of Mathematics and Systems Science Chinese Academy of SciencesBeijing 100190China University of Chinese Academy of Sciences Beijing 100190China

This paper considers the online scheduling problem on m(m≥3)parallel machines(the first k machines with grade 1 and the remaining m-k machines with grade 2)with two Go S levels and makespan as the objective *** jobs arrive over time with grade 1 or 2 and an arrival job can be assigned to a machine only when the grade of the job is no less than the grade of the *** cases are considered:(i)For k=1,the authors present an online algorithm with competitive ratio of9/5.(ii)For 1

关键词： Grade of Service(GoS)constraints heuristic algorithm online scheduling parallel machine scheduling

SOLVING SYSTEMS OF PHASELESS EQUATIONS VIA RIEMANNIAN OPTIMIZATION WITH OPTIMAL SAMPLING COMPLEXITY

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Journal of Computational Mathematics 2024年第3期42卷 755-783页

作者： Jianfeng cai ke Wei Department of Mathematics Hong Kong University of Science and TechnologyClear Water BayKowloonHong Kong SARChina School of Data Science Fudan UniversityShanghaiChina

A Riemannian gradient descent algorithm and a truncated variant are presented to solve systems of phaseless equations|Ax|^(2)=*** algorithms are developed by exploiting the inherent low rank structure of the problem based on the embedded manifold of rank-1 positive semidefinite *** recovery guarantee has been established for the truncated variant,showing that the algorithm is able to achieve successful recovery when the number of equations is proportional to the number of *** key ingredients in the analysis are the restricted well conditioned property and the restricted weak correlation property of the associated truncated linear *** evaluations show that our algorithms are competitive with other state-of-the-art first order nonconvex approaches with provable guarantees.

关键词： Phaseless equations Riemannian gradient descent Manifold of rank-1 and positive semidefinite matrices Optimal sampling complexity

Effect of Intake Air Humidification and EGR on Combustion and Emission Characteristics of Marine diesel Engine at Advanced Injection Timing

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Journal of Thermal Science 2021年第4期30卷 1174-1186页

作者： WANG ke ZHAO Changpu cai Yujie 300072

The trade-off between NO_(x)-soot and ISFC(Indicated Specific Fuel Consumption)brings new challenges for the development and application of innovative techniques that could reduce the NO_(x)-soot emissions of diesel engine simultaneously with the lowest possible fuel *** this study,the two coupling measures,advanced SOI(start of injection)respectively coupled with intake air humidification(IAH)and EGR,were used to achieve lower NO_(x)-soot emissions than the original engine while minimizing the increase in *** studies were conducted on a four-stroke supercharged intercooled marine diesel engine under 75%loads at 1350 r/min by using AVL Fire *** advanced SOI varied from 14.5°CA BTDC to 20°CA BTDC;humidity ratio ranged from 0 to 100%in increments of 20%,and EGR rate ranged from 0 to 25%in increments of 5%.The technical route to achieve Tier III emission standards was also analyzed in this *** result indicates that lower in-cylinder pressure,temperature and NO_(x)emissions,higher ISFC and soot emissions are observed when only IAH or EGR technology is applied,while opposite trends are found when only using advanced *** proper combination of different SOI respectively with humidity ratio and EGR rate can improve the trade-off relationship between NO_(x)and ***,the increase in ISFC is improved by using advanced SOI under high EGR rate or humidity *** with the advanced SOI coupled with EGR,advanced SOI coupled with IAH results in less loss of *** results reveal that both above-mentioned coupling measures can achieve low NO_(x)-soot emissions while ensuring that ISFC does not *** expected,there are nine combinations of advanced SOI coupled EGR that can achieve NO emissions to meet the Tier III standard,while advanced SOI coupled IAH has only one combination to meet this regulation.

关键词： intake air humidification EGR advanced SOI NO_(x)-soot emissions ISFC TierⅢ

Online Scheduling on Two Parallel Identical Machines Under a Grade of Service Provision

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Journal of the Operations Research Society of China 2022年第4期10卷 689-702页

作者： Shuang cai ke Liu Data Department Beijing Kingsoft Cloud Network Technology Co.Ltd.Beijing100086China Academy of Mathematics and Systems Science Chinese Academy of SciencesBeijing100190China University of Chinese Academy of Sciences Beijing100190China

In this paper,we investigate online scheduling problems on two parallel identical machines under a grade of service provision with makespan as the objective *** jobs arrive over time and each job can be scheduled only when it has already been *** consider three different versions:(i)the two machines cannot be idle at the same time until all arrived jobs have been processed;(ii)further to the first problem,jobs are processed on a first-come,first-serviced basis;(iii)each job must be assigned to one of the two machines as soon as it *** for three online scheduling problems,optimal online algorithms are proposed with competitive ratio(√5+1)/2,(√5+1)/2 and 5/3.

关键词： Online scheduling Parallel machines A grade of service provision GoS

Ligand Effects in dinitrogen Hydrogenation of Binuclear Zirconium Complexes

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Chinese Journal of Structural Chemistry 2008年第2期27卷 238-244页

作者： LIU cai-Ping WU ke-Chen State key Laboratory of Structural Chemistry Fujian Institute of Research on theStructure of Matter The Chinese Academy of Sciences Fuzhou Fujian 350002 China Graduate School of the Chinese Academy of Sciences Beijing 100039 China

In this work, we report a theoretical exploration of the ground-state electronic structures and molecular vibrational properties of a series of binuclear zirconium complexes in the framework of density functional theory （DFT） employing the B3LYP hybrid functional. The calculated results reveal that the electronic structure of the complex [（η^5-C5Me5）2Zr]2（μ^2, η^2, η^2-N2） is unfavorable for hydrogenation due to the exclusion of side-on dinitrogen in the LUMO＋ 1 molecular orbital as compared with the reactant 1 [（η^5-C5Me4H）2Zr]2（μ2,η^2,η^2-N2）. Besides, the structural feature of the hypothetical intermediate 1′, [（η^5C5Me4H）2Zr]2（μ2,η^2, η^2-N2）-n2, clearly implies the possibility of further hydrogenation. In addition, the distinguishing of vibrational modes of experimental intermediate 2, [（η^5-C5Me4H）2ZrH]2（μ2,η^2,η^2-N2H2）, indicates that the asymmetric stretching of Zr-N and Zr-H leads to dissociation. Moreover, the vibrational intensity of Zr-H is stronger than that of Zr-N. Therefore, it can be predicted that excess hydrogen atmosphere is necessary to ensure the dissociation of Zr-N bonds.

关键词： density functional theory binuclear zirconium complexes electronic structure vibrational properties dinitrogen hydrogenation

A novel dependency language model for information retrieval

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Journal of Zhejiang University-Science A(Applied Physics & Engineering) 2007年第6期8卷 871-882页

作者： cai ke-ke BU Jia-jun CHEN Chun QIU Guang School of Computer Science and Technology Zhejiang University Hangzhou 310027 China

This paper explores the application of term dependency in information retrieval (IR) and proposes a novel dependency retrieval model. This retrieval model suggests an extension to the existing language modeling (LM) approach to IR by introducing dependency models for both query and document. Relevance between document and query is then evaluated by reference to the Kullback-Leibler divergence between their dependency models. This paper introduces a novel hybrid dependency structure, which allows integration of various forms of dependency within a single framework. A pseudo relevance feedback based method is also introduced for constructing query dependency model. The basic idea is to use query-relevant top-ranking sentences extracted from the top documents at retrieval time as the augmented representation of query, from which the relationships between query terms are identified. A Markov Random Field (MRF) based approach is presented to ensure the relevance of the extracted sentences, which utilizes the association features between query terms within a sentence to evaluate the relevance of each sentence. This dependency retrieval model was compared with other traditional retrieval models. Experiments indicated that it produces significant improvements in retrieval effectiveness.

关键词： Term dependency Language modeling (LM) Retrieval model Sentence retrieval