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Band structure engineering and defect control of oxides for energy applications

Chinese Physics B 2018年第11期27卷 112-119页

作者： Hui-Xiong Deng Jun-Wei Luo su-huai Wei State Key Laboratory of superlattices and Microstructures Institute of Semiconductors Chinese Academy of Sciences Beijing 100083 China University of Chinese Academy of Sciences Beijing 100049 China Beijing Computational Science Research Center Beijing 100193 China

Metal oxides play an essential role in modern optoelectronic devices because they have many unique physical properties such as structure diversity, superb stability in solution, good catalytic activity, and simultaneous high electron conductivity and optical transmission. Therefore, they are widely used in energy-related optoelectronic applications such as photovoltaics and photoelectrochemical（PEC） fuel generation. In this review, we mainly discuss the structure engineering and defect control of oxides for energy applications, especially for transparent conducting oxides（TCOs） and oxide catalysts used for water splitting. We will review our current understanding with an emphasis on the contributions of our previous theoretical modeling, primarily based on density functional theory. In particular, we highlight our previous work：（i） the fundamental principles governing the crystal structures and the electrical and optical behaviors of TCOs;（ii） band structures and defect properties for n-type TCOs;（iii） why p-type TCOs are difficult to achieve;（iv） how to modify the band structure to achieve p-type TCOs or even bipolarly dopable TCOs;（v） the origin of the high-performance of amorphous TCOs; and（vi） band structure engineering of bulk and nano oxides for PEC water splitting. Based on the understanding above, we hope to clarify the key issues and the challenges facing the rational design of novel oxides and propose new and feasible strategies or models to improve the performance of existing oxides or design new oxides that are critical for the development of next-generation energy-related applications.

关键词： band-structure engineering defect control oxides density functional theory

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Universal Theory and Basic Rules of Strain-Dependent Doping Behaviors in Semiconductors

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Chinese Physics Letters 2021年第8期38卷 90-95页

作者： Xiaolan Yan Pei Li su-huai Wei Bing Huang Beijing Computational Science Research Center Beijing 100193China Department of Physics Beijing Normal UniversityBeijing 100875China

Enhancing the dopability of semiconductors via strain engineering is critical to improving their functionalities,which is,however,largely hindered by the lack of basic *** this study,for the first time,we develop a universal theory to understand the total energy changes of point defects(or dopants)with different charge states under strains,which can exhibit either parabolic or superlinear behaviors,determined by the size of defect-induced local volume change(ΔV).In general,ΔV increases(decreases)when an electron is added(removed)to(from)the defect ***,in terms of this universal theory,three basic rules can be obtained to further understand or predict the diverse strain-dependent doping behaviors,i.e.,defect formation energies,charge-state transition levels,and Fermi pinning levels,in *** three basic rules could be generally applied to improve the doping performance or overcome the doping bottlenecks in various semiconductors.

关键词： doping defect semiconductors

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Tailoring the Microstructure of NiZn Ferrite for Power Field Applications

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Chinese Physics Letters 2012年第8期29卷 241-243页

作者： TANG Xiao-Li su Hua ZHANG huai-Wu State Key Laboratory of Electronic Thin Films and Integrated Devices University of Electronic Science and Technology of ChinaChengdu 610054

The effects of grain size and magnetic domain state on the power loss(from low to high induction conditions)and permeability characteristics of NiZn ferrites are *** is found that under relatively low induction conditions(B_(m)<50 mT),a NiZn ferrite with a dense and monodomain microstructure obtains the lowest power ***,a NiZn ferrite with a larger average grain size displays a lower power loss under high induction conditions,and the influence of domain state on power loss is *** large grain size and closed pores also lead to a poor frequency stability of ***,synthetically considering the power loss and permeability characteristics,a NiZn ferrite with an even and large average grain size also has few closed pores and is the best choice for use under high induction conditions.

关键词： NiZn Microstructure pores

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Rational Design of Biomolecules/Polymer Hybrids by Reversible Deactivation Radical Polymerization (RDRP) for Biomedical Applications

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Chinese Journal of Polymer Science 2021年第9期39卷 1093-1109页

作者： Jie Zhou Xiao-Yuan Zhang zhi-Qiang su State Key Laboratory of Chemical Resource Engineering Beijing Key Laboratory of Advanced Functional Polymer CompositesBeijing University of Chemical TechnologyBeijing 100029China

Hybrids,produced by hybridization of proteins,peptides,DNA,and other new biomolecules with polymers,often have unique functional *** properties,such as biocompatibility,stability and specificity,lead to various smart *** review mainly introduces biomolecule polymer hybrid materials by reversible deactivation radical polymerization(RDRP),emphasizing reverse addition-fragmentation chain transfer(RAFT)polymerization,and nitroxide mediated polymerization(NMP).It includes the methods of RDRP to improve the biocompatibility of biomedical materials and organisms by surface *** key to the current synthesis of biomolecule polymer hybrids is to control ***,this review describes several different kinds of biomolecule polymer hybrid materials and their applications in the biomedical *** progresses provide ideas for the investigation of biodegradable and highly bioactive biomedical soft tissue *** research hotspots of nanotechnology in biomedical fields are controlled drug release materials and gene therapy carrier *** showed that RDRP method could improve the therapeutic effect and reduce the dosage and side effects of the ***,by means of RDRP,the original materials can be modified to develop intelligent polymer materials as membrane materials with selective permeability and surface modification.

关键词： Biomolecule-polymer hybrids RDRP Biomedical applications Drug release Nanotechnology

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Symmetry dictionary on charge and spin nonlinear responses for all magnetic point groups with nontrivial topological nature

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National Science Review 2023年第11期10卷 103-109页

作者： zhi-Fan Zhang Zhen-Gang Zhu Gang su School of Physical Sciences University of Chinese Academy of Sciences School of Electronic Electrical and Communication EngineeringUniversity of Chinese Academy of Sciences CAS Center for Excellence in Topological Quantum Computation University of Chinese Academy of Sciences Kavli Institute for Theoretical Sciences University of Chinese Academy of Sciences

Recently, charge or spin nonlinear transport with nontrivial topological properties in crystal materials has attracted much attention. In this paper, we perform a comprehensive symmetry analysis for all 122 magnetic point groups(MPGs) and provide a useful dictionary for charge and spin nonlinear transport from the Berry curvature dipole, Berry connection polarizability and Drude term with nontrivial topological *** results are obtained by conducting a full symmetry investigation of the matrix representations of six nonlinear response tensors. We further identify every MPG that can accommodate two or three of the nonlinear tensors. The present work gives a solid theoretical basis for an overall understanding of the second-order nonlinear responses in realistic materials.

关键词： nonlinear response magnetic point group matrix representation

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Visualization of 3-D temperature distribution in a 300 MW twin-furnace coal-fired boiler

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Journal of China University of Mining and Technology 2008年第1期18卷 33-37页

作者： YANG Chao ZHOU huai-chun HUANG zhi-feng State Key Laboratory of Coal Combustion Huazhong University of Science ＆ Technology Wuhan Hubei 430074 China Research and Development Center of Wuhan Iron and Steel Corporation Wuhan Hubei 430080 China

Until now, it has been difficult to obtain on-line three-dimensional (3-D) temperature distribution information which can reflect the overall combustion condition in the furnace of a coal-fired power plant boiler. A combustion monitoring system is introduced which can solve the problem efficiently. Through this system, the 3-D temperature distribution in a coal-fired boiler furnace can be obtained using a novel flame image processing technique. Briefly, we first outline the visualization principle. Then, the hardware and software design of the system in a 300 MW twin-furnace coal-fired boiler are introduced in detail. The visualization of the 3-D temperature distribution in the twin-furnace boiler is realized with an industrial computer and the Distributed Control System (DCS) of the boiler. The practical operation of the system shows that it can provide valuable combustion information of a furnace and is useful for the combustion diagnosis and adjustment in coal-fired power plants.

关键词： thermal power engineering combustion monitoring system 3-D temperature distribution CCD camera flame imageprocessing technique

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Passivity Analysis of Impulsive Complex Networks

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International Journal of Automation and computing 2011年第4期8卷 484-489页

作者： Jin-Liang Wang huai-Ning Wu zhi-Chun gang Science and Technology on Aircraft Control Laboratory School of Automation Science and Electrical Engineering Beihang University Beijing 100191 PRC College of Mathematics Science Chongqing Normal University Chongqing 400047 PRC

In this paper, we first investigate input passivity and output passivity for a class of impulsive complex networks with time-varying delays. By constructing suitable Lyapunov functionals, some input passivity and output passivity conditions are derived for the impulsive complex networks. Finally, an example is given to show the effectiveness of the proposed criteria.

关键词： Impulsive complex networks time-varying delays input passive output passive Lyapunov functional.

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Performance of free gases during the recovery enhancement of shale gas by CO_(2) injection:a case study on the depleted Wufeng–Longmaxi shale in northeastern Sichuan Basin,China

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Petroleum Science 2021年第2期18卷 530-545页

作者： Jun Liu Ling-zhi Xie Bo He Peng Zhao huai-Yu Ding State Key Laboratory of Hydraulics and Mountain River Engineering Institute of New Energy and Low-Carbon TechnologySichuan UniversityChengdu610065China College of Architecture and Environment Sichuan UniversityChengdu610065China Liaohe Oilfield Company PetroChinaPanjin124010China

In this work, a novel thermal–hydraulic–mechanical (THM) coupling model is developed, where the real geological parameters of the reservoir properties are embedded. Accordingly, nine schemes of CO_(2) injection well (IW) and CH_(4) production well (PW) are established, aiming to explore the behavior of free gases after CO_(2) is injected into the depleted Wufeng–Longmaxi shale. The results indicate the free CH4 or CO2 content in the shale fractures/matrix is invariably heterogeneous. The CO_(2) involvement facilitates the ratio of free CH_(4)/CO_(2) in the matrix to that in the fractures declines and tends to be stable with time. Different combinations of IW–PWs induce a difference in the ratio of the free CH4 to the free CO_(2), in the ratio of the free CH_(4)/CO_(2) in the matrix to that in the fractures, in the content of the recovered free CH_(4), and in the content of the trapped free CO_(2). Basically, when the IW locates at the bottom Wufeng–Longmaxi shale, a farther IW–PWs distance allows more CO2 in the free phase to be trapped;furthermore, no matter where the IW is, a shorter IW–PWs distance benefits by getting more CH_(4) in the free phase recovered from the depleted Wufeng–Longmaxi shale. Hopefully, this work is helpful in gaining knowledge about the shale-based CO_(2) injection technique.

关键词： CO_(2)geological sequestration Enhanced shale gas recovery Free gas Wufeng-Longmaxi Formation THM coupled modeling

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Sequential intraventricular injection of tigecycline and polymyxin B in the treatment of intracranial Acinetobacter baumannii infection after trauma: a case report and review of the literature

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Military Medical Research 2020年第4期7卷 497-502页

作者： Li Zhong Xue-zhi Shi Lei su zhi-Feng Liu Second Clinical College of Guangzhou University of Chinese Medicine Guangzhou 510515China Department of Critical Care Medicine the First Affiliated Hospital of Guizhou University of Chinese MedicineGuiyang 550001China Department of Critical Care Medicine General Hospital of Southern Theater Command of PLAGuangzhou 510010China Key Laboratory of Hot Zone Trauma Care and Tissue Repair of PLA General Hospital of Southern Theater Command of PLAGuangzhou 510010China

Background:Intracranial infection after craniotomy is one of the most serious postoperative complications,especially multidrug-resistant(MDR)or extensively drug-resistant(XDR)bacterial meningitis,and strongly affects the prognosis of *** treatment experience regarding these infections is *** presentation:We report a case of severe intracranial infection of XDR Acinetobacter baumannii(***)that was treated by intravenous(IV)injection,sequential intraventricular(IVT)injection of tigecycline and polymyxin B,and other anti-infective *** results were obtained,and the patient was eventually discharged from the *** case is characterized by intracranial ***:The polymyxin B IV+IVT pathway is an ideal treatment strategy for XDR *** tigecycline IVT pathway is also a safe treatment option.

关键词： Intraventricular injection of tigecycline Polymyxin B Intracranial infection Acinetobacter baumannii

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LES method of the tip clearance vortex cavitation in a propelling pump with special emphasis on the cavitation-vortex interaction

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Journal of Hydrodynamics 2020年第6期32卷 1212-1216页

作者： Cheng-zao Han Shun Xu huai-yu Cheng Bin Ji zhi-yuan Zhang State Key Lab of Water Resources and Hydropower Engineering Science Wuhan UniversityWuhan430072China Marine Design and Research Institute of China Shanghai200011China

The turbulent cavitating flow around the propelling pump tip clearance is numerically simulated using the large eddy simulation(LES)method coupled with the Zwart-Gerber-Belamri(ZGB)cavitation model to investigate the cavitation-vortex interaction *** calculated cavitation structures around the blades are in a remarkable agreement with the experimental *** distributions of the tip clearance vortex under two cavitation conditions are obtained and *** results show that the cavitation development enhances the vorticity generation and the flow unsteadiness around the tip clearance of a propelling *** are basically located around the cavitation areas,particularly in the tip clearance region,during the *** relative vorticity transport equation is applied for the cavitating turbulent flows and it is further indicated that the vortex stretching term makes the main contribution in the vortex production,and the baroclinic torque and dilation terms are important source terms for the vorticity generation in the cavitating *** addition,the viscous diffusion term and the Coriolis force term are significant in modifying the vorticity field inside the blade tip clearance.

关键词： Tip-clearance cavitation propelling pump large eddy simulation(LES) vorticity transport equation

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