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Raman spectroscopy and quantum chemical calculation on YCl_(3)-KCl molten salt system

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Rare Metals 2023年第11期42卷 3886-3896页

作者： Can Xu Xian-Wei Hu Jiang-Yu Yu Peng-Wei Li Ai-Min Liu Shao-Hua Luo zhong-ning shi Zhao-Wen Wang Key Laboratory Ecological Metallurgy of Multimetallic Mineral‘Ministry of Education’ School of MetallurgyNortheastern UniversityShenyang110819China State Key Laboratory of Rolling and Automation Northeastern UniversityShenyang110819China School of Materials Science and Engineering Northeastern UniversityShenyang110819China Department of Chemistry and Bioscience Aalborg University9220AalborgDenmark

The knowledge on the ionic structure of YCl_(3)-KCl molten system is of guiding significance for the practical production of yttrium metals and yttrium alloys via molten salt electrolysis using this system as *** this paper,the theoretical Raman spectra of the ionic groups which may exist in YCl_(3)-KCl molten system are simulated by quantum chemical calculation using Gaussian09 and Gauss View 5.0 programs based on density functional theory(DFT).Then the ionic structures of 20 mol%-60 mol%YCl_(3)-KCl molten salt systems are studied by comparing the Raman shift values of the bands in the theoretical Raman spectra of different ionic groups with the experimental spectra of this ***_(6)^(3-),Y_(2)Cl_(7)^(-),Y_(2)Cl_(8)^(2-)and Y_(2)Cl_(9)^(3-)are thought to exist in the molten *** the increase of temperature,the relative content of YCl_(6)^(3-)ionic groups increases while those of Y_(2)Cl_(7)^(-),Y_(2)Cl_(8)^(2-)and Y_(2)Cl_(9)^(3-)ionic groups ***,the"lifetime"of all ionic groups decreases within the temperature range of 692-730℃.Meanwhile,the relative contents of Y_(2)Cl_(7)^(-),Y_(2)Cl_(8)^(2-)and Y_(2)Cl_(9)^(3-)increase with the increase of YCl_(3)content,while that of YCl_(6)^(3-)*** wave function analysis of the four ionic groups(YCl_(6)^(3-),Y_(2)Cl_(7)^(-),Y_(2)Cl_(8)^(2-),and Y_(2)Cl_(9)^(3-))is carried out by Multiwfn *** net charge in each group,the direction of electron migration during the formation of each group,the sites where electrophilic and nucleophilic reactions are most likely to occur in each ionic group,and the order of bond breaking during chemical reactions for the four groups are obtained.

关键词： YCl_(3)-KCl molten salt Ionic structure Raman spectroscopy Quantum chemical calculation Wave function analysis

Weakly Compact Sets and Riesz Representation Theorem in Musielak Sequence Spaces

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Acta Mathematica Sinica,English Series 2024年第2期40卷 467-484页

作者： Wan zhong GONG Si Yu shi zhong Rui shi Department of Mathematics Anhui Normal UniversityWuhu 241000P.R.China Smeal College of Business Pennsylvania State UniversityUniversity ParkPennsylwania 16802USA Department of Mathematics Shanghai UniversityShanghai 200444P.R.China

In this work,we give some criteria of the weakly compact sets and a representation theorem of Riesz's type in Musielak sequence spaces using the ideas and techniques of sequence spaces and Musielak ***,as an immediate consequence of the criteria considered in this paper,the criteria of the weakly compact sets of Orlicz sequence spaces are deduced.

关键词： Compact set weak topology Banach space dual space Musielak sequence spaces

High-resolution remote thermometry based on Bi^(3+)-doped 0D zinc halide hybrids

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Science China Chemistry 2024年第8期67卷 2599-2605页

作者： Cui-Mi shi Shu-Hua Xue Jin-Yun Wang Liang-Jin Xu zhong-ning Chen State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of MatterChinese Academy of SciencesFuzhou 350002China Fujian Science Technology Innovation Laboratory for Optoelectronic Information of ChinaFuzhou 350108China University of Chinese Academy of Sciences Beijing 100049China

Developing highly sensitive optical thermometers is of great significance due to their capability to enable remote and non-contact temperature measurements, rendering them highly applicable in diverse and harsh environments. Herein we report a temperature-dependent phosphor of 0D metal halide hybrid by incorporating Bi^(3+)into the(MePPh_(3))_(2)ZnCl_(4) matrix. Through Bi^(3+)doping,the initially non-luminescent(MePPh_(3))_(2) ZnCl_(4) matrix exhibits a deep-blue emission centered at 453 nm, with a photoluminescence quantum yield(PLQY) of 5.71% and a Stokes shift of 75 nm at room temperature. Experimental characterization demonstrates that exciton-like luminescence of Bi^(3+)is mainly responsible for the blue emission. Single crystals of Bi^(3+)-doped(MePPh_(3))_(2)ZnCl_(4) show an unusual correlation between photoluminescence(PL) lifetime and temperature. Particularly, the dependence of luminescence lifetime on temperature is most remarkable in the temperature range of 80 to 100 K with an exceptional sensitivity up to 0.09 K^(-1), representing one of the best levels for thermometry based on PL decay lifetime. Our work not only provides a viable strategy for designing a novel, environmentally friendly, and stable blue emitter, but also paves the way for precise thermometric application at low temperature.

关键词： lead-free hybrids Bi^(3+)doping blue emission temperature sensing

Chiral multiple-resonance thermally activated delayed fluorescence materials based on chiral spiro-axis skeleton for efficient circularly polarized electroluminescence

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Science China Chemistry 2024年第7期67卷 2257-2264页

作者： shi-Quan Song Xiao Han zhong-zhong Huo Ching-Fai Yip Xian-Fang Hong Meng-ning Ding You-Xuan Zheng State Key Laboratory of Coordination Chemistry Jiangsu Key Laboratory of Advanced Organic MaterialsSchool of Chemistry and Chemical EngineeringNanjing UniversityNanjing 210023China Key Laboratory of Mesoscopic Chemistry of Ministry of Education School of Chemistry and Chemical EngineeringNanjing UniversityNanjing 210023China

Chiral luminescence materials have potential applications in the field of three-dimensional displays due to their circularly polarized luminescence(CPL)***,the further development of circularly polarized organic light-emitting diodes(CP-OLEDs)needs to meet the requirements of high efficiency,high color purity,low cost,and high dissymmetry factor(gPLor gEL),chiral multiple resonance thermally activated delayed fluorescence(MR-TADF)materials are considered as candidates in these ***,based on a pair of chiral spirofluorene precursors,two pairs of high-performance chiral MR-TADF emitters((R/S)-p-Spiro-DtBuCzB and(R/S)-m-Spiro-DtBuCzB)are developed,which exhibit strong emissions peaking at 491 and 502 nm in toluene with full-width at half-maximum values of 25 and 33 nm,*** addition,small singlet–triplet energy gaps of 0.15 and 0.10 eV with high absolute photoluminescence efficiencies of 95.0%and 96.7%are observed for p-Spiro-DtBuCzB and m-Spiro-DtBuCzB molecules,*** based on p-Spiro-DtBuCzB and m-Spiro-DtBuCzB display high maximum external quantum efficiencies of 29.6%and 33.8%,*** importantly,CP-OLEDs present symmetric circularly polarized electroluminescence spectra with|gEL|factors of 3.36×10^(-4)and 7.66×10^(-4)for devices based on(R/S)-p-Spiro-DtBuCzB and(R/S)-m-Spiro-DtBuCzB enantiomers,respectively.

关键词： chiral spiro-axis skeleton-based material multiple resonance thermally activated delayed fluorescence circularly polarized electroluminescence dissymmetry factor external quantum efficiency

An Alternating Iterative Method and Its Application in Statistical Inference

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Acta Mathematica Sinica,English Series 2008年第5期24卷 843-856页

作者： ning zhong shi Guo Rong HU Qing CUI Key Laboratory for Applied Statistics of MOE and School of Mathematics and Statistics Northeast No~nal University Changchun 130024 P. R. China Department of Basic Courses Shijiazhuang Railway Institute Shijiazhuang 050043 P. R. China

This paper studies non-convex programming problems. It is known that, in statistical inference, many constrained estimation problems may be expressed as convex programming problems. However, in many practical problems, the objective functions are not convex. In this paper, we give a definition of a semi-convex objective function and discuss the corresponding non-convex programming problems. A two-step iterative algorithm called the alternating iterative method is proposed for finding solutions for such problems. The method is illustrated by three examples in constrained estimation problems given in Sasabuchi et al. （Biometrika, 72, 465472 （1983））, shi N. Z. （J. Multivariate Anal., 50, 282-293 （1994）） and El Barmi H. and Dykstra R. （Ann. Statist., 26, 1878 1893 （1998））.

关键词： semi-convex function alternating iterative method accumulation point maximum likelihood estimation order restriction

Two-group SIR Epidemic Model with Stochastic Perturbation

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Acta Mathematica Sinica,English Series 2012年第12期28卷 2545-2560页

作者： Chun Yan JI Da Qing JIANG ning zhong shi School of Mathematics and Statistics Changshu Institute of Technology School of Mathematics and Statistics Northeast Normal University

A stochastic two-group SIR model is presented in this paper. The existence and uniqueness of its nonnegative solution is obtained, and the solution belongs to a positively invariant set. Further- more, the globally asymptotical stability of the disease-free equilibrium is deduced by the stochastic Lyapunov functional method if R0 〈 1, which means the disease will die out. While if R0 〉 1, we show that the solution is fluctuating around a point which is the endemic equilibrium of the deterministic model in time average. In addition, the intensity of the fluctuation is proportional to the intensity of the white noise. When the white noise is small, we consider the disease will prevail. At last, we illustrate the dynamic behavior of the model and their approximations via a range of numerical experiments.

关键词： Stochastic two-group SIR model disease-free equilibrium endemic equilibrium stochastic Lyapunov function asymptotically stable in the large

Cyber-Syndrome:Concept,Theoretical Characterization,and Control Mechanism

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Tsinghua Science and Technology 2024年第3期29卷 721-735页

作者： Feifei shi Huansheng ning Liming Chen Sahraoui Dhelim School of Computer and Communication Engineering University of Science and Technology BeijingBeijing 100083China Faculty of Computing Ulster UniversityNewtownabbeyBT370QBUK School of Computer Science University College DublinDublinD04 V1W8Ireland

The prevalence of social media and mobile computing has led to intensive user engagement in the emergent Cyber-Physical-Social-Thinking(CPST)***,the easy access,the lack of governance,and excessive use has generated a raft of new behaviors within CPST,which affects users’physical,social,and mental *** this paper,we conceive the Cyber-Syndrome concept to denote the collection of cyber disorders due to excessive or problematic Cyberspace interactions based on CPST *** we characterize the Cyber-Syndrome concept in terms of Maslow’s theory of Needs,from which we establish an in-depth theoretical understanding of Cyber-Syndrome from its etiology,formation,symptoms,and ***,we propose an entropy-based Cyber-Syndrome control mechanism for its computation and *** goal of this study is to give new insights into this rising phenomenon and offer guidance for further research and development.

关键词： Cyber-Syndrome cyber-physical systems Cyber-Physical-Social-Thinking(CPST)space Maslow’shierarchy of Needs entropy

Supercritical CO_(2) Cycles for Nuclear-Powered Marine Propulsion:Preliminary Conceptual Design and Off-Design Performance Assessment

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Journal of Thermal Science 2024年第1期33卷 328-347页

作者： LI Zhaozhi shi Mingzhu SHAO Yingjuan zhong Wenqi Key Laboratory of Energy Thermal Conversion and Control of Ministry of Education School of Energy and EnvironmentSoutheast UniversityNanjing 210096China

Using the efficient,space-saving,and flexible supercritical carbon dioxide(sCO_(2)) Brayton cycle is a promising approach for improving the performance of nuclear-powered *** purpose of this paper is to design and compare sCO_(2) cycle power systems suitable for nuclear-powered *** the characteristics of nuclear-powered ships,this paper uses different indicators to comprehensively evaluate the efficiency,cost,volume,and partial load performance of several nuclear-powered sCO_(2) *** load-following strategies are also designed and *** results show that the partial cooling cycle is most suitable for nuclear-powered ships because it offers both high thermal efficiency and low volume and cost,and can maintain relatively high thermal efficiency at partial ***,the new load-following strategy that adjusts the turbine speed can keep the compressor away from the surge line,making the cycle more flexible and efficient compared to traditional inventory and turbine bypass strategies.

关键词： supercritical CO_(2)cycle nuclear marine propulsion off-design performance

Nonparametric Estimation of Interval-censored Failure Time Data in the Presence of Informative Censoring

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Acta Mathematicae Applicatae Sinica 2017年第1期33卷 107-114页

作者： Chun-jie WANG Jian-guo SUN De-hui WANG ning-zhong shi The College of Basic Science Changchun University of Technology Changchun 130012 China Mathematics School and Institute of Jilin University Changchun 130012 China Department of Statistics University of Missouri 146 Middlebush Hall MO 65211. USA Key Laboratory of Applied Statistics of MOE School of Mathematics and Statistics Northeast Normal University Changchun 130024 China

Nonparametric estimation of a survival function is one of the most commonly asked questions in the analysis of failure time data and for this, a number of procedures have been developed under various types of censoring structures （Kalbfleisch and Prentice, 2002）. In particular, several algorithms are available for interval-censored failure time data with independent censoring mechanism （Sun, 2006; Turnbull, 1976）. In this paper, we consider the interval-censored data where the censoring mechanism may be related to the failure time of interest, for which there does not seem to exist a nonparametric estimation procedure. It is well-known that with informative censoring, the estimation is possible only under some assumptions. To attack the problem, we take a copula model approach to model the relationship between the failure time of interest and censoring variables and present a simple nonparametric estimation procedure. The method allows one to conduct a sensitivity analysis among others.

关键词： copula models interval censored data dependent censoring nonparametric estimation