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Towards advanced zinc anodes by interfacial modification strategies for efficient aqueous zinc metal batteries

Journal of Energy chemistry 2024年第6期93卷 79-110,I0003页

作者： changchun Fan Weijia Meng Jiaye Ye Key Laboratory of Bio-Inspired Smart Interfacial Science and Technology Ministry of EducationSchool of ChemistryBeihang UniversityBeijing 100191China Shaanxi Key Laboratory of New Transportation Energy and Automotive Energy Saving School of Energy and Electrical EngineeringChang’an UniversityXi’an 710061ShaanxiChina School of chemistry and Physics Faculty of ScienceQueensland University of TechnologyBrisbaneQLD 4001Australia Centre for Materials Science Queensland University of TechnologyBrisbaneQLD 4001Australia

Developing sustainable and clean energy sources(e.g.,solar,wind,and tide energy)is essential to achieve the goal of carbon *** to the discontinuous and inco nsistent nature of common clean energy sources,high-performance energy storage technologies are a critical part of achieving this *** zinc metal batteries(AZMBs)with inherent safety,low cost,and competitive performance are regarded as one of the promising candidates for grid-scale energy ***,zinc metal anodes(ZMAs)with irreversible problems of dendrite growth,hydrogen evolution reaction,self-corrosio n,and other side reactions have seriously hindered the development and commercialization of *** increasing number of researchers are focusing on the stability of ZMAs,so assessing the effectiveness of existing research strategies is critical to the development of *** review aims to provide a comprehensive overview of the fundamentals and challenges of *** rch strategies for interfacial modification of ZMAs are systematically *** features of artificial interfacial coating and in-situ interfacial coating of ZMAs are compared and discussed in detail,as well as the effect of modified interfacial ZMA on the full-battery ***,perspectives are provided on the problems and challenges of *** review is expected to offer a constructive reference for the further development and commercialization of AZMBs.

关键词： Aqueous zinc metal batteries Zinc metal anode Interfacial modification Artificial interfacial coating In-situ interfacial coating

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Quantifying quantum entanglement via machine learning models

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Communications in Theoretical Physics 2024年第7期76卷 52-56页

作者： changchun Feng Lin Chen LMIB(Beihang university) Ministry of EducationBeijing 100191China School of Mathematical Sciences Beihang UniversityBeijing 100191China International Research Institute for Multidisciplinary Science Beihang UniversityBeijing 00191China

Quantifying entanglement measures for quantum states with unknown density matrices is a challenging *** learning offers a new perspective to address this *** training machine learning models using experimentally measurable data,we can predict the target entanglement *** this study,we compare various machine learning models and find that the linear regression and stack models perform better than *** investigate the model's impact on quantum states across different dimensions and find that higher-dimensional quantum states yield better ***,we investigate which measurable data has better predictive power for target entanglement *** correlation analysis and principal component analysis,we demonstrate that quantum moments exhibit a stronger correlation with coherent information among these data features.

关键词： quantum information entanglement predict machine learning coherence

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Finite-time composite learning control for nonlinear teleoperation systems under networked time-varying delays

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Science China(Information Sciences) 2024年第6期67卷 279-296页

作者： Yana YANG Huixin JIANG changchun HUA Junpeng LI Institute of Electrical Engineering Yanshan University

The robust finite-time synchronization control problem is investigated for master-slave networked nonlinear telerobotics systems(NNTSs) in this article. Although there have been some research achievements on finite-time control for the NNTSs, these studies are based on the strong assumptions of communication time delays or can only achieve finite-time bounded convergence even when the external forces are *** and in view of the importance of these issues, a novel robust composite learning adaptive control scheme rendering the finite-time master-slave synchronization is proposed in this paper. In particular, the influence of time delays on finite-time convergence of the system is analyzed by employing the multi-dimension finite-time small-gain framework. Meanwhile, in order to achieve accurate and fast estimation of uncertain parameters of the system, both the online historical and the instantaneous data of the estimation data are explored to derive the new parameter adaptive law under a more realizable interval-excitation(IE) ***, the convergence of the position/force synchronization errors and the adaptive parameter estimation errors is obtained in finite time, and enhanced robustness of the closed-loop system will also be ***, the superior performance of the proposed control algorithms is validated by numerical simulations and hardware experiments.

关键词： networked teleoperation systems finite-time control exact parameter estimation small-gain theorem unknown communication delays

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FLUORESCENCE　STUDIES　ON　SELF－ASSEMBLING　BEHAVIOR　OF　AMPHIPHILES　WITH　NAPHALENE－1，5－DIOXY　GROUP

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Chinese Chemical Letters 1996年第8期7卷 735-736页

作者： Guo Wen LI Ying Qiu LIANG2.Institute of Theoretical chemistry, jilin university, {2., 13002.)(department of chemistry, Nanjing university, Nanjing 2.0093) Institute of Theoretical chemistry Jilin University Changchun 130023 department of chemistry Nanjing University Nanjing 210093

Fluorescene Spectra in dilute aqueous solution of a series of single chain amphiphileswith an interposed naphthalene-1,5-dioxy group were studied to elucidate the characteristic selfassembling behavior. which indicate... 详细信息

关键词： STABLE BILAYER ASSEMBLIES SINGLE-CHAIN AMPHIPHILES DILUTE AQUEOUS-SOLUTION

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Properties of meso-tetrakis (4-n-alkanoyloxyphenyl) porphyrin liquid crystal Co and Ni complexes

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Science China chemistry 2007年第4期50卷 488-493页

作者： LIU Wei1,2.& SHI TongShun2.1 College of Materials Science and Engineering, Shandong university of Technology, Zibo 2.5049, China 2.department of chemistry,{2., changchun 13002., China 1. College of Materials Science and Engineering Shandong University of Technology Zibo 255049 China 2. department of chemistry Jilin University Changchun 130023 China

Six series of meso-tetrakis (4-n-alkanoyloxyphenyl) porphyrin Co and Ni complexes (12.kinds) were reported. Nine of the compounds were found to exhibit liquid crystal properties and display a hexagonal columnar discotic columnar (Colh) phase. Molecular structure of all synthesized compounds was confirmed by IR, UV, MS, 1H NIVR, and elemental analysis. These liquid crystalline compounds have been studied by cyclic voltammetry, luminescence, and surface photovoltage spectroscopy.

关键词： porphyrin liquid crystal cyclic voltammetry luminescence surface photovoltage spectroscopy

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Automatic Road Tunnel Crack Inspection Based on Crack Area Sensing and Multiscale Semantic Segmentation

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Computers, Materials & Continua 2024年第4期79卷 1679-1703页

作者： Dingping Chen Zhiheng Zhu Jinyang Fu jilin He College of Mechanical and Electrical Engineering Central South UniversityChangsha410083China department of Geotechnical Guangdong Hualu Transportation Technology Company LimitedGuangzhou510000China National Engineering Research Center of High-Speed Railway Construction Technology Changsha410075China

The detection of crack defects on the walls of road tunnels is a crucial step in the process of ensuring travel safetyand performing routine tunnel maintenance. The automatic and accurate detection of cracks on the surface of roadtunnels is the key to improving the maintenance efficiency of road tunnels. Machine vision technology combinedwith a deep neural network model is an effective means to realize the localization and identification of crackdefects on the surface of road *** propose a complete set of automatic inspection methods for identifyingcracks on the walls of road tunnels as a solution to the problem of difficulty in identifying cracks during manualmaintenance. First, a set of equipment applied to the real-time acquisition of high-definition images of walls inroad tunnels is designed. Images of walls in road tunnels are acquired based on the designed equipment, whereimages containing crack defects are manually identified and selected. Subsequently, the training and validationsets used to construct the crack inspection model are obtained based on the acquired images, whereas the regionscontaining cracks and the pixels of the cracks are finely labeled. After that, a crack area sensing module is designedbased on the proposed you only look once version 7 model combined with coordinate attention mechanism (CAYOLOV7) network to locate the crack regions in the road tunnel surface images. Only subimages containingcracks are acquired and sent to the multiscale semantic segmentation module for extraction of the pixels to whichthe cracks belong based on the DeepLab V3+ network. The precision and recall of the crack region localizationon the surface of a road tunnel based on our proposed method are 82.4% and 93.8%, respectively. Moreover, themean intersection over union (MIoU) and pixel accuracy (PA) values for achieving pixel-level detection accuracyare 76.84% and 78.2.%, respectively. The experimental results on the dataset show that our proposed two-staged

关键词： Road tunnel crack inspection crack area sensing multiscale semantic segmentation CA-YOLO V7 DeepLab V3+

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A local spin evaluation into the active site models of [2.e2.] ferrodoxin [Fe_2._2.SR)_4]^(2.) (R=-H, -CH_3)

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Science China chemistry 2007年第3期50卷 327-334页

作者： WEI JiChong1,2. WANG Yan3 & JU GuanZhi2.3 1 department of chemistry, Hainan Normal {2., Haikou 571158, China 2.State Key Laboratory of Theoretical and Computational chemistry, jilin university, changchun 13002., China 3 department of chemistry, Nanjing {2., Nanjing 2.0093, China 1. department of chemistry Hainan Normal University Haikou 571158 China 2. State Key Laboratory of Theoretical and Computational chemistry Jilin University Changchun 130023 China 3. department of chemistry Nanjing University Nanjing 210093 China

To test the feasibility of local spin theory of Davidson and Clark for ferrodoxin clusters, the models [Fe2.2.SR)4]2. (R=-H, -CH3) are chosen for evaluation. This purpose is realized by calculating the local spin expectation values , 2.>, and mA and discussing the connection between these expected values and the Heisenberg spin model (HSM) and the Noodleman broken-symmetry approach. In practical calculation, the spin-unrestricted Hartree-Fock (UHF) and spin-polarized density functional theory (DFT) are used and the calculational qualities of these two methods are also discussed. In addition, the theoretical magnetic coupling constants JAB of these models are calculated by various computational schemes for comparison with both theoretical and experimental results previously reported.

关键词： local spin iron-sulfur protein model density function theory magnetic coupling constant

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Density functional study on enantioselective reduction of keto oxime ether with borane catalyzed by oxazaborolidine

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Science China chemistry 2006年第4期49卷 296-307页

作者： LI Ming1, ZHENG Wenxu2.& TIAN Anmin2.1. department of chemistry, Southwest-China Normal {2., Chongqing 400715, China 2. department of chemistry, Sichuan {2., Chengdu 610064, China 1. department of chemistry Southwest-China Normal University Chongqing 400715 China 2. department of chemistry Sichuan University Chengdu 610064 China

The enantioselective reduction of keto oxime ether with borane catalyzed by oxazaborolidine is discussed by the density functional theory (DFT) method. The main intermediates and transition states for this reaction are optimized completely at the B3LYP/6-31g(d) level, and the transition states are verified by vibrational modes. As shown, the chirality-controlled steps for this re- action are the hydride transfer from borane to carbonyl carbon and oxime carbon of keto oxime ether, and the chirality for the reduced products is determined in these two reaction steps. In all examined reaction paths, the first hydride is transferred via a six-membered ring and the second hydride via a five-membered ring or a four-membered ring.

关键词： keto oxime ether, oxazaborolidine, enantioselective reduction, DFT.

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Theoretical study on the reaction mechanism of (CH3)3CO(.) radical with NO

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Science China chemistry 2004年第4期47卷 289-294页

作者： ZHAO Hongmei1,2. LIU Kun1, SUN Chengke1 & LI Zonghe1 1. department of chemistry, Beijing Normal {2., Beijing 100875, China 2. department of chemistry, Beihua {2., jilin 132.13, China 1. department of chemistry Beijing Normal University 100875 Beijing China 2. department of chemistry Beihua University 132013 Jilin China

The reaction mechanism of (CH3)3CO? radical with NO is theoretically investigated at the B3LYP/6-31G* level. The results show that the reaction is multi-channel in the single state and triplet state. The potential energy surfaces of reaction paths in the single state are lower than that in the triple state. The balance reaction: (CH3)3CONO(CH3)3CO?+NO, whose potential energy surface is the lowest in all the reaction paths, makes the probability of measuring (CH3)3CO? radical increase. So NO may be considered as a stabilizing reagent for the (CH3)3CO? radical.

关键词： (CH3)3CO. radical DFT reaction mechanism NO

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DFT evaluation of the electronic structures and spectroscopic properties of the self-assembled [Pt_2._4(C≡CH)_8](M=Cu,Ag) clusters

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Science China chemistry 2009年第11期52卷 1954-1960页

作者： BAI FuQuan1,XIA BaoHui1,2.ZHANG HongXing1,YANG BaoZhu1,WANG Jian1 & SUN Lei1 1 State Key Laboratory of Theoretical and Computational chemistry,Institute of Theoretical chemistry,{2. university,changchun 13002.,China 2.College of chemistry,{2. university,changchun 13002.,China State Key Laboratory of Theoretical and Computational chemistry Institute of Theoretical Chemistry Jilin University Changchun 130023 China College of chemistry Jilin University Changchun 130023 China

Electronic structures and spectroscopic properties of self-assembled [Pt2.4(C≡CH)8](M=Cu,Ag) clusters have been studied by the TD-DFT(time-dependent density functional theory) calculations with the polarizable continuum model(PCM).The ground-and excited-state structures were optimized by the DFT(density functional theory) *** calculated structures and spectroscopic properties are in agreement with the corresponding experimental *** [Pt2.g4(C≡CH)8] clusters have two stable ground state geometries(D4 and D4h symmetry).The calculated Pt-M distances suggest only very weak *** Cu-Cu distances are larger than the van der Waals radii of two Cu atoms and the Ag-Ag distances are analogous with the sum of van der Waals radii of two Ag *** excitation,the interaction of Pt…M,Ag…Ag is strengthened,while the Cu…Cu distances are shortened but they are still larger than the sum of van der Waals radii of two Cu *** lowest-energy absorptions are at 450,365 and 375 nm and the emissions are at 611,431 and 435 nm for [Pt2.u4(C≡CH)8],[Pt2.g4(C≡CH)8](A) and(B),*** transitions are all perturbed by the Cu or Ag composition through the UV-Vis spectra region;therefore,there are not pure ILCT or MPtLCT characteristics(ILCT:intraligand charge transfer;MLCT:metal-to-ligand charge transfer) in absorptions of heteropolynuclear [Pt2.4(C≡CH)8] *** the emissions and the lowest-absorptions have different transition characteristics for each complex,the emissions should not come from the lowest-energy *** the M…M interactions in the excited state of [Pt2.g4(C≡CH)8] are augmented,the emissions of [Pt2.g4(C≡CH)8] clusters bear prominent ILCT character,which is the reason why the emission wavelengths of [Pt2.g4(C≡CH)8] have a small hypsochromic shift relative to the emission wavelength of homoleptic [Pt(C≡CH)4]2.precursor.

关键词： electronic structures luminescence behavior heteropolynuclear complexes TDDFT

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