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Understanding Bonding Nature of α-Keggin Polyoxometalates [XW12O40]n- (X = Al, Si, P, S): A Generalized Superatomic Perspective

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ENERGY & ENVIRONMENTAL MATERIALS 2024年第6期7卷 176-183页

作者： Li, Rui Shi, yulei yu, famin Wang, Rui Yan, Haitao Teo, Boon K. Wang, Zhigang Capital Normal Univ Dept Phys Beijing 100048 Peoples R China Jilin Univ Coll Phys Key Lab Mat Simulat Methods & Software Minist Educ Changchun 130012 Peoples R China Jilin Univ Inst Atom & Mol Phys Changchun 130012 Peoples R China Jilin Univ Inst Theoret Chem Coll Chem Changchun 130012 Peoples R China Xiamen Univ Coll Chem & Chem Engn State Key Lab Phys Chem Solid Surfaces Xiamen 361005 Peoples R China

alpha-Keggin polyoxometalates (POMs) [XW12O40](n-) (X = Al, Si, P, S) are widely used in batteries owing to their remarkable redox activity. However, the mechanism underlying the applications appears inconsistent with the widely accepted covalent bonding nature. Here, first-principles calculations show that XW12 are core-shell structures composed of a shell and an XO4n- core, both are stabilized by covalent interactions. Interestingly, owing to the presence of a substantial number of electrons in W12O36 shell, the frontier molecular orbitals of XW12 are not only strongly delocalized but also exhibit superatomic properties with high-angular momentum electrons that do not conform to the Jellium model. Detailed analysis indicates that energetically high lying filled molecular orbitals (MOs) have reached unusually high-angular momentum characterized by quantum number K or higher, allowing for the accommodation of numerous electrons. This attribute confers strong electron acceptor ability and redox activity to XW12. Moreover, electrons added to XW12 still occupy the K orbitals and will not cause rearrangement of the MOs, thereby maintaining the stability of these structures. Our findings highlight the structure-activity relationship and provide a direction for tailor-made POMs with specific properties at atomic level.

关键词： first principles molecular orbital polyoxometalate redox activity superatom ELECTRONIC SHELL STRUCTURE CORRELATION-ENERGY BASIS-SET DENSITY STABILITY CHEMISTRY HETEROPOLYANIONS ORBITALS MODEL DFT

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Direct assembly between closed-shell coinage metal superatoms

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Nano Research 2022年第9期15卷 8665-8672页

作者： famin yu yu Zhu Yang Gao Rui Wang Wanrong Huang Yi Gao Zhigang Wang Institute of Atomic and Molecular Physics Jilin UniversityChangchun 130012China CenterÉnergie Matériaux et Télécommunications Institut National de la Recherche Scientifique(INRS)VarennesQuébec J3X 1P7kCanada Shanghai Advanced Research Institute Chinese Academy of SciencesShanghai 201210China

Bottom-up constructing all-metal functional materials is challenging,because the metal clusters are prone to lose their original structures during *** this work,we report that closed-shell coinage metal superatoms can achieve direct chemical bonding without losing their electronic *** reason is that the supermolecule formed by two superatoms has the same number of bonding and anti-bonding supermolecular orbitals,in which the bonding orbitals contribute to bonding and the antibonding orbitals with anti-phase orbitals delocalized over each monomer to maintain the individual geometric and electronic structural *** analysis indicates the interactions between two superatoms are too weak to break the structure of monomers,which is confirmed by the first-principles molecular dynamics *** these superatoms as the basic units,a series of robust one-dimensional and two-dimensional nanostructures are *** findings provide a general strategy to take advantage of superatoms in regulating bonding compared to natural atoms,which paves the way for the bottom-up design of materials with collective properties.

关键词： superatom assembly coinage metal cluster interaction between superatoms

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Bottom-up design and assembly with superatomic building blocks

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Chinese Physics B 2022年第12期31卷 613-617页

作者： famin yu Zhonghua Liu Jiarui Li Wanrong Huang Xinrui Yang Zhigang Wang Institute of Atomic and Molecular Physics Jilin UniversityChangchun 130012China College of Physics Jilin UniversityChangchun 130012China Institute of Theoretical Chemistry College of ChemistryJilin UniversityChangchun 130023China

Constructing specific structures from the bottom up with artificial units is an important interdisciplinary topic involving physics,chemistry,materials,and so *** this work,we theoretically demonstrated the feasibility of using superatoms as building blocks to assemble a complex at atomic-level *** using a series of actinide-based endohedral metallofullerene(EMF)superatoms that can form one,two,three and four chemical bonds,a planar complex with intra-and inter-molecular interactions was assembled on the Au(111)*** complex is composed of two parts,containing ten and eight superatoms,*** electronic structure analysis shows that the electron density inside each part is connected and the closed-shell electronic arrangement system is *** is also an obvious van der Waals boundary by physical adsorption between the two parts,and a stable complex is *** this complex is realized by the first-principles calculations of quantum mechanics,our results help not only achieve atomic-level precision construction with artificial superatomic units but also maintain atomic-level functional properties.

关键词： superatom bottom-up assembly atomic level

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Mandrel degradation model of combined fast and slow processes

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High Power Laser Science and Engineering 2021年第1期9卷 1-7页

作者： yu Zhu Zheng Liu famin yu Qiang Chen Wei Feng Zhanwen Zhang Zhigang Wang Institute of Atomic and Molecular Physics Jilin UniversityChangchun 130012China Laser Fusion Research Center China Academy of Engineering PhysicsMianyang 621900China

In this paper, we report the study of degradation for a kind of ideal mandrel material called poly-α-methylstyrene based on theoretical and experimental methods. First-principles calculations reveal two types of process: depolymerization and hydrogen-transfer-induced chain scission. The energy barrier for the former(0.68–0.82 eV) is smaller than that for most of the latter(1.39–4.23 eV). More importantly, reaction rates suggest that the former is fast whereas the latter is mostly slow, which can result in a difference of 5–31 orders of magnitude at 550 K. Furthermore, a thermogravimetric experiment shows that the activation energy of 2.53 eV for degradation is between those of fast and slow processes,corresponding to the theoretical average value of multiple reaction paths. Thus, a mandrel degradation model combining fast and slow processes is established at the atomic level. Our work provides a direction for research into the key technology of target fabrication in inertial confinement fusion.

关键词： atomic level degradation first principles mandrel material thermogravimetric experimenth

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Study on the interactive deformation of bone needles and circum-pelvic soft tissue

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High Technology Letters 2024年第3期30卷 297-303页

作者： ZHANG famin LEI Jingtao School of Mechatronic Engineering and Automation Shanghai UniversityShanghai 200444P.R.China Shanghai Key Laboratory of Intelligent Manufacturing and Robotics Shanghai 200444 P.R.China

During the robot-assisted pelvic fracture reduction,the needle-tissue interactive deformation characteristic is not clear,which affects the accuracy of robotic *** this paper,a layered rig-id-flexible coupling model is proposed,and the needle-tissue interactive deformation under the load-ing is analyzed by the Rayleigh-Ritz method,in accordance with the principle of minimum potential *** pelvic musculoskeletal tissue is reversely reconstructed,and the structure of the bone is segmented into cancellous bone and cortical *** Mooney-Rivlin five-parameter hyperelastic model is used to simulate muscle,and the Ogden hyperelastic model is used to simulate adipose *** element simulation is performed by loading different magnitudes of *** accuracy of the rigid-flexible coupling model is 0.432 mm,which indicates the correctness of the needle-tis-sue interactive deformation theory analysis.

关键词： pelvic fracture reduction rigid-flexible coupling needle-tissue interactive de-formation

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Digital Revolution and Job Quality of Lower Class Workers: Quasi-experimental Evidence from the Broadband China Program

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China & World Economy 2024年第4期32卷 146-178页

作者： Xiumei Wang Ye Jiang famin Yi School of Business Fuyang Normal UniversityChina Department of Economics Dickinson CollegeUSA School of Economics and Management South China Agricultural UniversityChina

This study examines the impact of the digital revolution on the job quality of workers with a specific focus on those at the lowest end of the spectrum in China's domestic labor market. Leveraging exogenous timing variations that result from the implementation of the Broadband China Program across different cities, it provides quasi-experimental evidence concerning the effects of the digital revolution on the job quality of lower class workers, particularly rural–urban migrant workers. Using data from China Migrants Dynamic Survey, this study reveals that migrants' comprehensive job quality index increased by 0.0138 (5.33 percent), and its component indices experienced positive effects after the Broadband China Program was implemented. This study also investigates heterogeneous policy treatment effects among workers with diverse demographic and occupational characteristics. Underlying mechanisms are considered, including positive macroeconomic shocks, increased social interactions, and Internet use. In particular, migrants' attitudes toward local settlement became more positive, suggesting that the positive effects of the digital revolution on livelihood lasted for some time. Taking China as an example, this study contributes valuable empirical evidence of how the digital revolution can affect lower class workers' employment or living conditions in a developing country. Related policy implications are also considered.

关键词： Broadband China Program digital revolution job quality lower clas workers rural-urban migrants

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Linear-Quadratic Pareto Cooperative Game for Mean-Field Backward Stochastic System

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Journal of Systems Science & Complexity 2024年第3期37卷 947-964页

作者： WANG yu School of Control Science and Engineering Shandong UniversityJinan 250061China

This paper focuses on a Pareto cooperative differential game with a linear mean-field backward stochastic system and a quadratic form cost functional. Based on a weighted sum optimality method, the Pareto game is equivalently converted to an optimal control problem. In the first place,the feedback form of Pareto optimal strategy is derived by virtue of decoupling technology, which is represented by four Riccati equations, a mean-field forward stochastic differential equation(MF-FSDE),and a mean-field backward stochastic differential equation(MF-BSDE). In addition, the corresponding Pareto optimal solution is further obtained. Finally, the author solves a problem in mathematical finance to illustrate the application of the theoretical results.

关键词： Backward stochastic differential equation linear-quadratic control mean-field Pareto optimality

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Topological Stability and Entropy for Certain Set-valued Maps

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Acta Mathematica Sinica,English Series 2024年第4期40卷 962-984页

作者： yu ZHANG yu Jun ZHU School of Mathematical Sciences Xiamen UniversityXiamen 361005P.R.China

In this paper,the dynamics(including shadowing property,expansiveness,topological stability and entropy)of several types of upper semi-continuous set-valued maps are mainly considered from differentiable dynamical systems points of *** is shown that(1)if f is a hyperbolic endomorphism then for eachε>0 there exists a C^(1)-neighborhood U of f such that the induced set-valued map F_(f,U)has theε-shadowing property,and moreover,if f is an expanding endomorphism then there exists a C^(1)-neighborhood U of f such that the induced set-valued map F_(f,U)has the Lipschitz shadowing property;(2)when a set-valued map F is generated by finite expanding endomorphisms,it has the shadowing property,and moreover,if the collection of the generators has no coincidence point then F is expansive and hence is topologically stable;(3)if f is an expanding endomorphism then for eachε>0 there exists a C^(1)-neighborhood U of f such that h(F_(f,U,ε))=h(f);(4)when F is generated by finite expanding endomorphisms with no coincidence point,the entropy formula of F is ***,the dynamics of the set-valued maps based on discontinuous maps on the interval are also considered.

关键词： Set-valued map orbit space hyperbolic endomorphism perturbation shadowing expansiveness topological stability entropy

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A new liquid membrane diffusion model for characterizing the adsorption kinetics of europium by using a continuous measurement of adsorption platform

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Nuclear Science and Techniques 2024年第1期35卷 59-72页

作者： Hao-Qi yu Tao yu Jian-Hua Ye State Key Laboratory of Nuclear Resources and Environment East China University of TechnologyNanchang 330013China CGN Cangnan Nuclear Power Co. Ltd.Cangnan 325800China Jiangxi Province Key Laboratory of Polymer Micro/Nano Manufacturing and Devices East China University of TechnologyNanchang 330013China School of Nuclear Science and Engineering East China University of TechnologyNanchang 330013China

To explore the kinetic adsorption under continuous and nonequilibrium states, an integration of continuous measurement and adsorption platform kinetics method was proposed, which was initially called the ICM-AP kinetics method, and a corresponding kinetic adsorption experimental method was developed. Adsorption experiments of europium(Eu) on Ca-bentonite,Na-bentonite, and the D231 cation exchange resin were performed using the ICM-AP kinetics method and continuous measurements. Because the kinetic experimental results observed in this study were different from those of traditional batch adsorption data, pseudo-first-order or pseudo-second-order kinetic models were unsuitable for fitting the experimental ***, a liquid membrane diffusion(LMD) model was developed based on the assumption of simultaneous adsorption/desorption to discuss the mechanism of kinetic adsorption. The kinetic adsorption mechanism was also studied by using *** results indicated that the proposed adsorption model can fit the experimental data more suitably, and the adsorption/desorption behaviors of Eu on bentonite and the D231 resin were simultaneously observed, suggesting that the adsorption kinetics of Eu(Ⅲ) was mainly dominated by hydrated Eu(Ⅲ) ions on the liquid membrane.

关键词： ICM-AP method LMD model Adsorption mechanism Eu(Ⅲ)

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Device design principles and bioelectronic applications for flexible organic electrochemical transistors

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International Journal of Extreme Manufacturing 2024年第1期6卷 126-153页

作者： Lin Gao Mengge Wu Xinge yu Junsheng yu State Key Laboratory of Electronic Thin Films and Integrated Devices School of Optoelectronic Science and EngineeringUniversity of Electronic Science and Technology of China(UESTC)Chengdu 610054People’s Republic of China Department of Biomedical Engineering City University of Hong KongHong Kong Special Administrative Region of ChinaPeople’s Republic of China

Organic electrochemical transistors(OECTs) exhibit significant potential for applications in healthcare and human-machine interfaces, due to their tunable synthesis, facile deposition, and excellent biocompatibility. Expanding OECTs to the fexible devices will significantly facilitate stable contact with the skin and enable more possible bioelectronic applications. In this work,we summarize the device physics of fexible OECTs, aiming to offer a foundational understanding and guidelines for material selection and device architecture. Particular attention is paid to the advanced manufacturing approaches, including photolithography and printing techniques, which establish a robust foundation for the commercialization and large-scale fabrication. And abundantly demonstrated examples ranging from biosensors, artificial synapses/neurons, to bioinspired nervous systems are summarized to highlight the considerable prospects of smart healthcare. In the end, the challenges and opportunities are proposed for fexible OECTs. The purpose of this review is not only to elaborate on the basic design principles of fexible OECTs, but also to act as a roadmap for further exploration of wearable OECTs in advanced bio-applications.

关键词： flexible organic electrochemical transistors wearable bioelectronics manufacturing approaches device physics neuromorphic applications

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