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Effect of cation(Li^+, Na^+, K^+, Rb^+, Cs^+) in aqueous electrolyte on the electrochemical redox of Prussian blue analogue(PBA) cathodes

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Journal of Energy Chemistry 2020年第1期29卷 31-38,I0002页

作者： Satyajit Phadke Roman Mysyk Meriem Anouti Laboratoire pcm2E Universite de ToursBatiment JParc de Grandmont37200 ToursFrance Parque Tecnologico C/Albert Einstein 48 CP01510 MilanoAlavaSpain

Prussian blue analogue(PBA)material is a promising cathode for applications in Na-ion and K-ion batteries which can support high c-rates for charge and *** this study,the material of composition[K2 CuIIFeII(CN)6]was synthesized and its structural and electrochemical redox behavior was investigated with 5 different alkali insertion cations(Li^+,Na^+,K^+,Rb^+,Cs^+).Galvanostatic measurements indicate that the redox potential strongly depends on the ionic radius of the inserted *** redox potential varies by 400 m V between using Li^+(0.79A)or Cs^+(1.73A)in the *** underlying modification of the Fe2^+/Fe3^+redox potential in PBA is proposed to be due to the weakening of the Fe–C bond in the *** hypothesis is supported by XRD measurements which reveal that the lattice parameter of the de-intercalated host structure follows the same trend of monotonic increase with the cation *** relatively minor volume changes accompanying the redox(1.2%–2.4%)allow the PBA to accommodate differently sized cations,although the structural hindrances are quite pronounced at high c-rates for the larger ones(Rb^+and Cs^+).Cycle aging studies indicate that the minimum capacity fade rate is observed in case of K^+ and Rb^+ containing *** peak intensity corresponding to the[220]crystallographic plane varies depending on the state of charge of PBA,since this plane contains the insertion *** to the sensitivity of the redox potential to the insertion cation coupled with the observed fast ion-exchange ability,the PBA material may find additional analytical applications such as ion sensing or filtration devices.

关键词： Prussian blue Cathode Alkali cations XRD Batteries

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Synthesis,chemical bonding and reactivity of new medium-sized polyarsenides

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Chinese Chemical Letters 2024年第7期35卷 497-501页

作者： Xu-Hui Yue Xiang-Wen Zhang Hui-Min He Lei Qiao Zhong-Ming Sun State Key Laboratory of Element-Organic Chemistry Tianjin Key Lab for Institution Rare Earth Materials and ApplicationsSchool of Materials Science and EngineeringNankai UniversityTianjin 300350China Department of Physics Institute of Computational and Applied PhysicsTaiyuan Normal UniversityJinzhong 030619China

Gaining an understanding of the growth mechanism from single atoms to clusters and bulk materials continues to present a ***,it is important to explore the evolving trends of clusters in the structure and properties during the size *** this work,we report the synthesis and characterization of two medium-sized chain-like polyarsenic anions.[As_(21)]^(3-)represents a trimeric example of polyarsenic anion assembled through oxidative coupling of As_(7)^(3-)*** anion As_(18)^(4-)included in[As_(18)MO_(2)(CO)_(8)]^(4-)is regarded as formed by two realgar-type As_(8)subunits connected by a dinuclear AsAs *** As_(18)cluster was previously predicted by theory,and this is the first time successfully synthesized using wet chemistry ***,small-sized polyarsenides As_(2)^(2-)and As_(10)^(2-)were found in compound[K(18-crown-6)]_(3)[As_(10)]_(0.5)[As_(4){Mo(CO)_(3)}_(2)]_(0.5)·*** these,the former exhibits coordination with metal ***-crystal X-ray diffraction combined with quantum chemical calculations revealed the formation of double bonded As_(2)^(2-)stabilized by metal carbonyl *** work demonstrates a novel synthetic approach for the preparation of new polyarsenides and highlights their intriguing bonding characteristics,laying the foundation for the synthesis of such compounds and paving the way for their potential applications.

关键词： Polyarsenide Zintl anions Chain-like cluster DFT calculations AdNDP

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LOCAL ANALYTICAL METHODS FOR DIGITAL SIMULATION OF DYNAMICAL CONTROL SYSTEM

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Science China Mathematics 1989年第3期32卷 361-373页

作者：费景高 Beijing Institute of Computer applications and Simulation Technology

The local analytical methods for digital simulation of the dynamical control system arepresented to overcome the difficulties due to the stiffness, the oscillation with high fre-quency and the discontinuity. The idea of computation of the analogue computer is intro-duced into the computation of digital simulation, the system is decomposed into somesubsystems, each of which can run independently, and, with the input informations ap-proached to, the local analytical expressions for the solutions of these subsystems are cons-tructed. Finally, a simple analysis about the accuracy estimate and the stability of the algo-rithms are given. The computational results show that the CPU time expended on thedigital simulation of a flying control system is only 1/20 of that needed by the traditionalnumerical methods.

关键词： control system ordinary differential equation algorithm digital simulation.

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Multi Object Tracking Using Gradient-Based Learning Model in Video-Surveillance

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China Communications 2021年第10期18卷 169-180页

作者： D.Mohanapriya Dr.K.Mahesh Department of Computer applications Alagappa UniversityKaraikudiTamil Nadu 630003India

On accomplishing an efficacious object tracking,the activity of an object concerned becomes notified in a forthright *** accurate form of object tracking task necessitates a robust object tracking procedures irrespective of hardware *** approaches inferred a vast computational complexity to track an object with high accuracy in a stipulated amount of processing *** the other hand,the tracking gets affected owing to the existence of varied quality diminishing factors such as occlusion,illumination changes,shadows etc.,In order to rectify all these inadequacies in tracking an object,a novel background normalization procedure articulated on the basis of a textural pattern is proposed in this *** preprocessing an acquired image,employment of an Environmental Succession Prediction algorithm for discriminating disparate background environment by background clustering approach have been ***,abstract textural characterizations through utilization of a Probability based Gradient Pattern(PGP)approach for recognizing the similarity between patterns obtained so *** between standardized frame obtained in prior and those processed patterns detects the motion exposed by an object and the object concerned gets identified within a ***,the system is resistant towards illumination *** illumination variation was interpreted in object tracking residing within a dynamic *** approach certainly outperforms other object tracking methodologies like Group Target Tracking(GTT),Vi PER-GT,grabcut,snakes in terms of accuracy and average *** PGP-based pattern texture analysis is compared with Gamifying Video Object(GVO)approach and hence,it evidently outperforms in terms of precision,recall and F1 measure.

关键词： binary labeling computer vision gradient pattern laplacian operator object Tracking

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Theoretical study of the low-lying electronic excited states for molecular aggregates

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Science China Chemistry 2013年第9期56卷 1258-1262页

作者： SHUAI ZhiGang LIU WenJian LIANG WanZhen SHI Qiang CHEN Hui MOE Key Laboratory of Organic Optoelectronics and Molecular Engineering Department of ChemistryTsinghua University Beijing National Laboratory for Molecular Sciences (BNLMS) Institute of Theoretical and Computational ChemistryState Key Laboratory of Rare Earth Materials Chemistry and ApplicationsCollege of Chemistry and Molecular Engineeringand Center for Computational Science and EngineeringPeking University Department of Chemistry Xiamen University Beijing National Laboratory for Molecular Science (BNLMS) Institute of ChemistryChinese Academy of Sciences

We present here a brief summary of a National Natural Science Foundation Major Project entitled "Theoretical study of the low-lying electronic excited state for molecular aggregates". The project focuses on theoretical investigation of the electronic structures and dynamic processes upon photo-and electric-excitation for molecules and aggregates. We aim to develop reliable methodology to predict the optoelectronic properties of molecular materials related to the electronic excitations and to apply in the experiments. We identify two essential scientific challenges: (i) nature of intramolecular and intermolecular electronic excited states; (ii) theoretical description of the dynamic processes of the coupled motion of electronic excitations and nucleus. We propose the following four subjects of research: (i) linear scaling time-dependent density-functional theory and its application to open shell system; (ii) computational method development of electronic excited state for molecular aggregates; (iii) theoretical investigation of the time evolution of the excited state dynamics; (iv) methods to predict the optoelectronic properties starting from electronic excited state investigation for organic materials and experimental verifications.

关键词： linear scaling TDDFT relativistic TDDFT excited-state dynamics theory molecular aggregates opto-electronic properties for organic materials charge mobility and exciton diffusion

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The stress-thermal equivalence“memory effect”in glass materials

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Science China(Physics,Mechanics & Astronomy) 2024年第10期67卷 175-176页

作者： Pengfei Guan Beijing computational Science Research Center Beijing 100193China

Glass materials,including metallic,organic,and silicate glasses,are crucial in various engineering applications due to their unique disordered atomic packing ***,these materials suffer from stress decay under constant... 详细信息

关键词： glasses glass stress

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MONOTONE ITERATION FOR ELLIPTIC PDEs WITH DISCONTINUOUS NONLINEAR TERMS

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Numerical Mathematics A Journal of Chinese Universities(English Series) 2005年第4期14卷 363-374页

作者：邹青松 Department of computational Science and Computer's applications Sun Yat-sen University Guangzhou 510275 PRC.

In this paper, we use monotone iterative techniques to show the existence of maximal or minimal solutions of some elliptic PDEs with nonlinear discontinuous terms. As the numerical analysis of this PDEs is concerned, ... 详细信息

关键词：单调迭代性椭圆偏微分方程存在性收敛性离散极值解

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Friction of graphene on a substrate with a cavity defect

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Science China(Technological Sciences) 2024年第9期67卷 2834-2841页

作者： ZHOU Peng HUO ZhanLei CHANG TienChong Shanghai Institute of Applied Mathematics and Mechanics Shanghai Key Laboratory of Mechanics in Energy EngineeringShanghai Frontier Science Center of MechanoinformaticsSchool of Mechanics and Engineering ScienceShanghai UniversityShanghai 200072China The Center for computational Mechanics and Engineering applications Provincial Mechanics Experimental Teaching Demonstration CenterSchool of Civil EngineeringHebei University of EngineeringHandan 056038China Shanghai Institute of Aircraft Mechanics and Control Tongji UniversityShanghai 200092China Joint-Research Center for computational Materials Zhejiang LaboratoryHangzhou 311100China

The frictional behavior of supported graphene is known to be influenced by the physical properties and surface morphologies of the underlying substrate. However, it is unclear how a surface defect on the substrate affects the friction of supported graphene,and it is even unknown how to define the defect-induced friction force in this context. Here we conduct molecular dynamics(MD) simulations to investigate the friction between a square diamond slider and a graphene sheet supported by a copper substrate with a surface cavity defect. Our results demonstrate that the defect-induced friction exhibits a nonlinear increase with cavity size, while it decreases nonlinearly with slider size. We propose that the definition of defect-induced friction can be linked to the increase in friction work over the length of the slider, and is closely correlated to the defect-induced relative change in indentation depth and the ratio of the cavity area to the contact area. These findings provide a comprehensive evaluation of the impact of a substrate cavity defect on the friction of supported graphene and offer insights that may have broader implications for understanding defect-induced friction in other two-dimensional materials.

关键词： friction graphene underneath substrate cavity defect

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A Restarted Conjugate Gradient Method for Ill-posed Problems

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Acta Mathematicae Applicatae Sinica 2003年第1期19卷 31-40页

作者： Yan-fei WangLaboratory of Remote Sensing Information Sciences, Institute of Remote Sensing applications, Chinese Academy of Sciences, P.O. Box 9718, Beijing 100101, ChinaState Key Laboratory of Scientific and Engineering Computing, Institute of computational Mathematics and Scientific/Engineering computing, Chinese Academy of Sciences, P.O. Box 2719, Beijing 100080, China Laboratory of Remote Sensing Information Sciences Institute of Remote Sensing Applications Chinese Academy of Sciences Beijing China State Key Laboratory of Scientific and Engineering Computing Institute of Computational Mathematics and Scientific/Engineering computing Chinese Academy of Sciences Beijing China

Abstract This paper presents a restarted conjugate gradient iterative algorithm for solving ill-posed problems. The damped Morozov's discrepancy principle is used as a stopping rule. Numerical experiments are given to... 详细信息

关键词： Keywords Ill-posed problems restarted CG damped discrepancy principle.

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applications of species accumulation curves in large-scale biological data analysis

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Quantitative Biology 2015年第3期3卷 135-144页

作者： Chao Deng Timothy Daley Andrew Smith Molecular and computational Biology University of Southern California

The species accumulation curve,or collector's curve,of a population gives the expected number of observed species or distinct classes as a function of sampling *** accumulation curves allow researchers to assess and compare diversity across populations or to evaluate the benefits of additional *** applications have focused on ecological populations but emerging large-scale applications,for example in DNA sequencing,are orders of magnitude larger and present new *** developed a method to estimate accumulation curves for predicting the complexity of DNA sequencing *** method uses rational function approximations to a classical nonparametric empirical Bayes estimator due to Good and Toulmin [Biometrika,1956,43,45–63].Here we demonstrate how the same approach can be highly effective in other large-scale applications involving biological data *** include estimating microbial species richness,immune repertoire size,and k-mer diversity for genome assembly *** show how the method can be modified to address populations containing an effectively infinite number of species where saturation cannot practically be *** also introduce a flexible suite of tools implemented as an R package that make these methods broadly accessible.

关键词： accumulation region immune repertoire microbiome diversity rational function approximation species accumulation curve species richness

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