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Designing Electronic Structures of Multiscale Helical Converters for Tailored Ultrabroad Electromagnetic Absorption
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作者 Zhaobo Feng Chongbo Liu +7 位作者 Xin Li Guangsheng Luo Naixin Zhai Ruizhe Hu Jing Lin Jinbin Peng Yuhui Peng Renchao Che 《Nano-Micro Letters》 SCIE EI CAS 2025年第1期439-455,共17页
Atomic-scale doping strategies and structure design play pivotal roles in tailoring the electronic structure and physicochemical property of electromagnetic wave absorption(EMWA)materials.However,the relationship betw... Atomic-scale doping strategies and structure design play pivotal roles in tailoring the electronic structure and physicochemical property of electromagnetic wave absorption(EMWA)materials.However,the relationship between configuration and electromagnetic(EM)loss mechanism has remained elusive.Herein,drawing inspiration from the DNA transcription process,we report the successful synthesis of novel in situ Mn/N co-doped helical carbon nanotubes with ultrabroad EMWA capability.Theoretical calculation and EM simulation confirm that the orbital coupling and spin polarization of the Mn–N4–C configuration,along with cross polarization generated by the helical structure,endow the helical converters with enhanced EM loss.As a result,HMC-8 demonstrates outstanding EMWA performance,achieving a minimum reflection loss of−63.13 dB at an ultralow thickness of 1.29 mm.Through precise tuning of the graphite domain size,HMC-7 achieves an effective absorption bandwidth(EAB)of 6.08 GHz at 2.02 mm thickness.Furthermore,constructing macroscale gradient metamaterials enables an ultrabroadband EAB of 12.16 GHz at a thickness of only 5.00 mm,with the maximum radar cross section reduction value reaching 36.4 dB m2.This innovative approach not only advances the understanding of metal–nonmetal co-doping but also realizes broadband EMWA,thus contributing to the development of EMWA mechanisms and applications. 展开更多
关键词 Metal-nonmetal co-doping 3d-2p orbital coupling Spin polarization Helical structure Broadband EM wave absorption
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Structure optimization of gas-liquid combined loop reactor using a CFD-PBE coupled model 被引量:3
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作者 Qi Nana Zhang Kai +2 位作者 Xu Gang Yang Yongping Zhang Hu 《Petroleum Science》 SCIE CAS CSCD 2012年第3期379-388,共10页
Flow characteristics, such as flow pattern, gas holdup, and bubble size distribution, in an internal loop reactor with external liquid circulation, are simulated to investigate the influence of reactor internals by us... Flow characteristics, such as flow pattern, gas holdup, and bubble size distribution, in an internal loop reactor with external liquid circulation, are simulated to investigate the influence of reactor internals by using the computational fluid dynamics (CFD)-population balance equations (PBE) coupled model. Numerical results reveal that introducing a downcomer tube and a draft tube can help to improve the mass and heat transfer of the reactor through enhanced liquid circulation, increased gas holdup and reduced bubble diameter. The hydrodynamic behavior in the internal loop reactor with external liquid circulation can be managed effectively by adjusting the diameter and axial position of the draft tube. 展开更多
关键词 Loop reactor structure optimization HYDRODYNAMICS CFD-PBE coupled model
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MPS-FEM Coupled Method for Study of Wave-Structure Interaction 被引量:3
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作者 Guanyu Zhang Xiang Chen Decheng Wan 《Journal of Marine Science and Application》 CSCD 2019年第4期387-399,共13页
Nowadays,an increasing number of ships and marine structures are manufactured and inevitably operated in rough sea.As a result,some phenomena related to the violent fluid-elastic structure interactions(e.g.,hydrodynam... Nowadays,an increasing number of ships and marine structures are manufactured and inevitably operated in rough sea.As a result,some phenomena related to the violent fluid-elastic structure interactions(e.g.,hydrodynamic slamming on marine vessels,tsunami impact on onshore structures,and sloshing in liquid containers)have aroused huge challenges to ocean engineering fields.In this paper,the moving particle semi-implicit(MPS)method and finite element method(FEM)coupled method is proposed for use in numerical investigations of the interaction between a regular wave and a horizontal suspended structure.The fluid domain calculated by the MPS method is dispersed into fluid particles,and the structure domain solved by the FEM method is dispersed into beam elements.The generation of the 2D regular wave is firstly conducted,and convergence verification is performed to determine appropriate particle spacing for the simulation.Next,the regular wave interacting with a rigid structure is initially performed and verified through the comparison with the laboratory experiments.By verification,the MPS-FEM coupled method can be applied to fluid-structure interaction(FSI)problems with waves.On this basis,taking the flexibility of structure into consideration,the elastic dynamic response of the structure subjected to the wave slamming is investigated,including the evolutions of the free surface,the variation of the wave impact pressures,the velocity distribution,and the structural deformation response.By comparison with the rigid case,the effects of the structural flexibility on wave-elastic structure interaction can be obtained. 展开更多
关键词 MPS-FEM coupled method Fluid-structure interaction(FSI) Regular wave Wave impact pressure structure deformation response
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Fluid-structure coupled analysis of underwater cylindrical shells 被引量:1
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作者 艾尚茂 孙丽萍 《Journal of Marine Science and Application》 2008年第2期77-81,共5页
Underwater cylindrical shell structures have been found a wide of application in many engineering fields, such as the element of marine, oil platforms, etc. The coupled vibration analysis is a hot issue for these unde... Underwater cylindrical shell structures have been found a wide of application in many engineering fields, such as the element of marine, oil platforms, etc. The coupled vibration analysis is a hot issue for these underwater structures. The vibration characteristics of underwater structures are influenced not only by hydrodynamic pressure but also by hydrostatic pressure corresponding to different water depths. In this study, an acoustic finite element method was used to evaluate the underwater structures. Taken the hydrostatic pressure into account in terms of initial stress stiffness, an acoustical fluid-structure coupled analysis of underwater cylindrical shells has been made to study the effect of hydrodynamic pressures on natural frequency and sound radiation. By comparing with the frequencies obtained by the acoustic finite element method and by the added mass method based on the Bessel function, the validity of present analysis was checked. Finally, test samples of the sound radiation of stiffened cylindrical shells were acquired by a harmonic acoustic analysis. The results showed that hydrostatic pressure plays an important role in determining a large submerged body motion, and the characteristics of sound radiation change with water depth. Furthermore, the analysis methods and the results are of significant reference value for studies of other complicated submarine structures. 展开更多
关键词 underwater structure fluid-structure coupled analysis initial stress natural frequency sound radiation
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Design and calculation of a side-coupled accelerating structure 被引量:1
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作者 Ming-Xuan Liu Cong-Feng Wu +1 位作者 Yun-Gai Tang Gui-Rong Huang 《Nuclear Science and Techniques》 SCIE CAS CSCD 2017年第11期204-209,共6页
In this paper, we present the design and optimization of a side-coupled accelerating structure with an energy switch. The beam parameters are optimized, and the electric field asymmetry in the first cell is analyzed. ... In this paper, we present the design and optimization of a side-coupled accelerating structure with an energy switch. The beam parameters are optimized, and the electric field asymmetry in the first cell is analyzed. The new structure we designed has an improvement of 10 times in the accelerating field symmetry. Thermo-mechanical analysis is performed based on the electromagnetic results. The highest temperature is 72.5 ℃ at the nose cone, and the maximal deformation is 73 μm at the outer edge of the coupling cavity. 展开更多
关键词 Side-coupled accelerating structure Energy SWITCH BEAM dynamics Asymmetry THERMOMECHANICAL analysis
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Formation of Nonlinear Solitary Vortical Structures by Coupled Electrostatic Drift and Ion-Acoustic Waves
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作者 L.Z.Kahlon I.Javaid 《Chinese Physics Letters》 SCIE CAS CSCD 2017年第12期41-45,共5页
Propagation of coupled electrostatic drift and ion-acoustic waves(DIAWs) is presented. It is shown that nonlinear solitary vortical structures can be formed by low-frequency coupled electrostatic DIAWs. Primary wave... Propagation of coupled electrostatic drift and ion-acoustic waves(DIAWs) is presented. It is shown that nonlinear solitary vortical structures can be formed by low-frequency coupled electrostatic DIAWs. Primary waves of distinct(small, intermediate and large) scales are considered. Appropriate set of 3 D equations consisting of the generalized Hasegawa-Mima equation for the electrostatic potential(involving both vector and scalar nonlinearities) and the equation of motion of ions parallel to magnetic field are obtained. According to experiments of laboratory plasma mainly focused to large scale DIAWs, the possibility of self-organization of DIAWs into the nonlinear solitary vortical structures is shown analytically. Peculiarities of scalar nonlinearities in the formation of solitary vortical structures are widely discussed. 展开更多
关键词 Formation of Nonlinear Solitary Vortical structures by coupled Electrostatic Drift and Ion-Acoustic Waves
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Pore-pressure and stress-coupled creep behavior in deep coal:Insights from real-time NMR analysis 被引量:1
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作者 Wenhao Jia Hongwei Zhou +3 位作者 Senlin Xie Yimeng Wang Xinfeng Hu Lei Zhang 《International Journal of Mining Science and Technology》 SCIE EI CAS CSCD 2024年第1期77-90,共14页
Understanding the variations in microscopic pore-fracture structures(MPFS) during coal creep under pore pressure and stress coupling is crucial for coal mining and effective gas treatment. In this manuscript, a triaxi... Understanding the variations in microscopic pore-fracture structures(MPFS) during coal creep under pore pressure and stress coupling is crucial for coal mining and effective gas treatment. In this manuscript, a triaxial creep test on deep coal at various pore pressures using a test system that combines in-situ mechanical loading with real-time nuclear magnetic resonance(NMR) detection was conducted.Full-scale quantitative characterization, online real-time detection, and visualization of MPFS during coal creep influenced by pore pressure and stress coupling were performed using NMR and NMR imaging(NMRI) techniques. The results revealed that seepage pores and microfractures(SPM) undergo the most significant changes during coal creep, with creep failure gradually expanding from dense primary pore fractures. Pore pressure presence promotes MPFS development primarily by inhibiting SPM compression and encouraging adsorption pores(AP) to evolve into SPM. Coal enters the accelerated creep stage earlier at lower stress levels, resulting in more pronounced creep deformation. The connection between the micro and macro values was established, demonstrating that increased porosity at different pore pressures leads to a negative exponential decay of the viscosity coefficient. The Newton dashpot in the ideal viscoplastic body and the Burgers model was improved using NMR experimental results, and a creep model that considers pore pressure and stress coupling using variable-order fractional operators was developed. The model’s reasonableness was confirmed using creep experimental data. The damagestate adjustment factors ω and β were identified through a parameter sensitivity analysis to characterize the effect of pore pressure and stress coupling on the creep damage characteristics(size and degree of difficulty) of coal. 展开更多
关键词 Real-time monitoring Pore pressure-stress coupling Microscopic pore-fracture structure Variable-order fractional creep model Deep coal
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Modeling Approach and Analysis of the Structural Parameters of an Inductively Coupled Plasma Etcher Based on a Regression Orthogonal Design 被引量:3
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作者 程嘉 朱煜 季林红 《Plasma Science and Technology》 SCIE EI CAS CSCD 2012年第12期1059-1068,共10页
The geometry of an inductively coupled plasma (ICP) etcher is usually considered to be an important factor for determining both plasma and process uniformity over a large wafer. During the past few decades, these pa... The geometry of an inductively coupled plasma (ICP) etcher is usually considered to be an important factor for determining both plasma and process uniformity over a large wafer. During the past few decades, these parameters were determined by the "trial and error" method, resulting in wastes of time and funds. In this paper, a new approach of regression orthogonal design with plasma simulation experiments is proposed to investigate the sensitivity of the structural parameters on the uniformity of plasma characteristics. The tool for simulating plasma is CFD-ACE+, which is commercial multi-physical modeling software that has been proven to be accurate for plasma simulation. The simulated experimental results are analyzed to get a regression equation on three structural parameters. Through this equation, engineers can compute the uniformity of the electron number density rapidly without modeling by CFD-ACE+. An optimization performed at the end produces good results. 展开更多
关键词 fluid model inductively coupled plasma regression orthogonal structural parameters design of experiment
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Multi-component KN Hierarchy and Associated two Integrable Couplings as Well as Their Hamiltonian Structure 被引量:2
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作者 JIANG Xiao-wu LI Zhu 《Chinese Quarterly Journal of Mathematics》 CSCD 北大核心 2008年第3期415-422,共8页
Firstly, a vector loop algebra G3 is constructed, by use of it multi-component KN hierarchy is obtained. Further, by taking advantage of the extending vector loop algebras G6 and G9 of G3 the double integrable couplin... Firstly, a vector loop algebra G3 is constructed, by use of it multi-component KN hierarchy is obtained. Further, by taking advantage of the extending vector loop algebras G6 and G9 of G3 the double integrable couplings of the multi-component KN hierarchy are worked out respectively. Finally, Hamiltonian structures of obtained system are given by quadratic-form identity. 展开更多
关键词 KN hierarchy integrable couplings quadratic-form identity Hamiltonian structure
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Prolongation structure for nonlinear integrable couplings of a KdV soliton hierarchy 被引量:1
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作者 Yu Fa-Jun 《Chinese Physics B》 SCIE EI CAS CSCD 2012年第1期18-23,共6页
In this paper, a new nonlinear integrable coupling system of the soliton hierarchy is presented. Prom the Lax pairs, the coupled KdV equations are constructed successfully. Based on the prolongation method of Wahlquis... In this paper, a new nonlinear integrable coupling system of the soliton hierarchy is presented. Prom the Lax pairs, the coupled KdV equations are constructed successfully. Based on the prolongation method of Wahlquist and Estabrook, we study the prolongation structure of the nonlinear integrable couplings of the KdV equation. 展开更多
关键词 nonlinear integrable coupling system prolongation structure KdV soliton hierarchy
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Strongly Coupled Ag/Sn-SnO_(2)Nanosheets Toward CO_(2)Electroreduction to Pure HCOOH Solutions at Ampere‑Level Current
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作者 Min Zhang Aihui Cao +5 位作者 Yucui Xiang Chaogang Ban Guang Han Junjie Ding Li‑Yong Gan Xiaoyuan Zhou 《Nano-Micro Letters》 SCIE EI CSCD 2024年第3期212-226,共15页
Electrocatalytic reduction of CO_(2) converts intermittent renewable electricity into value-added liquid products with an enticing prospect,but its practical application is hampered due to the lack of high-performance... Electrocatalytic reduction of CO_(2) converts intermittent renewable electricity into value-added liquid products with an enticing prospect,but its practical application is hampered due to the lack of high-performance electrocatalysts.Herein,we elaborately design and develop strongly coupled nanosheets composed of Ag nanoparticles and Sn-SnO_(2) grains,designated as Ag/Sn-SnO_(2) nanosheets(NSs),which possess optimized electronic structure,high electrical conductivity,and more accessible sites.As a result,such a catalyst exhibits unprecedented catalytic performance toward CO_(2)-to-formate conversion with near-unity faradaic efficiency(≥90%),ultrahigh partial current density(2,000 mA cm^(−2)),and superior long-term stability(200 mA cm^(−2),200 h),surpassing the reported catalysts of CO_(2) electroreduction to formate.Additionally,in situ attenuated total reflection-infrared spectra combined with theoretical calculations revealed that electron-enriched Sn sites on Ag/Sn-SnO_(2)NSs not only promote the formation of*OCHO and alleviate the energy barriers of*OCHO to*HCOOH,but also impede the desorption of H*.Notably,the Ag/Sn-SnO_(2)NSs as the cathode in a membrane electrode assembly with porous solid electrolyte layer reactor can continuously produce~0.12 M pure HCOOH solution at 100 mA cm^(−2)over 200 h.This work may inspire further development of advanced electrocatalysts and innovative device systems for promoting practical application of producing liquid fuels from CO_(2). 展开更多
关键词 Electrochemical CO_(2)reduction coupled Ag/Sn-SnO_(2)nanosheets Electronic structure Porous solid electrolyte PURE
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Minimizing carbon deposition in plasma-induced methane coupling with structured hydrogenation catalysts 被引量:1
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作者 Nuria García-Moncada Toine Cents +1 位作者 Gerard van Rooij Leon Lefferts 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2021年第7期271-279,共9页
The effect of temperature and hydrogen addition on undesired carbonaceous deposit formation during methane coupling was studied in DBD-plasma catalytic-wall reactors with Pd/Al2 O3, using electrical power to drive the... The effect of temperature and hydrogen addition on undesired carbonaceous deposit formation during methane coupling was studied in DBD-plasma catalytic-wall reactors with Pd/Al2 O3, using electrical power to drive the reaction.Experiments with thin catalyst layers allowed comparison of the performance of empty reactors and catalytic wall reactors without significantly influencing the plasma properties.The product distribution varies strongly in the temperature window between 25 and 200℃Minimal formation of deposits is found at an optimal temperature around 75℃ in the catalytic-wall reactors.The selectivity to deposits was c.a.10% with only 9 mg of catalyst loading instead of 45% in the blank reactor,while decreasing methane conversion only mildly.Co-feeding H2 to an empty reactor causes a similar decrease in selectivity to deposits,but in this case methane conversion also decreased significantly.Suppression of deposits formation in the catalytic-wall reactor at 75℃ is due to catalytic hydrogenation of mainly acetylene to ethylene.In the empty reactor,H2 co-feed decreases conversion but does not change the product distribution.The catalytic-wall reactors can be regenerated with H2-plasma at room temperature,which produces more added-value hydrocarbons. 展开更多
关键词 Dielectric barrier discharge(DBD)plasma-catalysis structured reactor Methane coupling H_(2)co-feed Temperature optimization Carbon deposits
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The Liouville integrable coupling system of the m-AKNS hierarchy and its Hamiltonian structure
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作者 岳超 杨耕文 许曰才 《Chinese Physics B》 SCIE EI CAS CSCD 2007年第3期595-598,共4页
In this paper a type of 9-dimensional vector loop algebra F is constructed, which is devoted to establish an isospectral problem. It follows that a Liouville integrable coupling system of the m-AKNS hierarchy is obtai... In this paper a type of 9-dimensional vector loop algebra F is constructed, which is devoted to establish an isospectral problem. It follows that a Liouville integrable coupling system of the m-AKNS hierarchy is obtained by employing the Tu scheme, whose Hamiltonian structure is worked out by making use of constructed quadratic identity. The method given in the paper can be used to obtain many other integrable couplings and their Hamiltonian structures. 展开更多
关键词 loop algebra integrable coupling Hamiltonian structure quadratic identity
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Electronic structures and magnetic couplings of B-, C-, and N-doped BeO
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作者 庞华 张莎 李发伸 《Chinese Physics B》 SCIE EI CAS CSCD 2013年第4期455-460,共6页
The electronic structures and magnetic properties of B-, C-, and N-doped BeO supercells are investigated by means of ab initio calculations using density functional theory. The magnetic exchange constants of C-doped B... The electronic structures and magnetic properties of B-, C-, and N-doped BeO supercells are investigated by means of ab initio calculations using density functional theory. The magnetic exchange constants of C-doped BeO at different doping levels are also calculated. A phenomenological band structure model based on p–d exchange-like p–p level repulsion between the dopants is proposed to explain the magnetic ground states in B-, C-, and N-doped BeO systems. The evolution from the antiferromagnetic phase to the ferromagnetic phase of C-doped BeO supercell with C concentration decreasing can also be well explained using this model. The findings in this study provide a simple guide for the design of band structure for a magnetic sp-electron semiconductor. 展开更多
关键词 electronic structure magnetic coupling FIRST-PRINCIPLES
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Numerical Analysis of Electromagneto-Mechanical Coupling Dynamic Response of a Typical Tokomak Structure
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作者 刘天彦 袁振圣 +3 位作者 李勇 陈振茂 武文晶 裴翠祥 《Plasma Science and Technology》 SCIE EI CAS CSCD 2013年第3期252-256,共5页
In an effort to simulate the dynamic behavior of a non-ferromagnetic conducting structure with consideration of the magnetic damping effect, a finite element code is developed, which is based on the reduced vector pot... In an effort to simulate the dynamic behavior of a non-ferromagnetic conducting structure with consideration of the magnetic damping effect, a finite element code is developed, which is based on the reduced vector potential (At) method, the step-by-step integration algorithm and a time-partitioned strategy. An additional term is introduced to the conventional governing equations of eddy current problems to take into account the velocity-induced electric field corre- sponding to the magnetic damping effect. The TEAM-16 benchmark problem is simulated using the proposed method in conjunction with the commercial code ANSYS. The simulation results indicate that the proposed method has better simulation accuracy, especially in the presence of a high-intensity external magnetic field. 展开更多
关键词 plasma disruption electromagneto-mechanical coupling magnetic damping tokomak structure numerical analysis
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Improving RNA secondary structure prediction using direct coupling analysis
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作者 Xiaoling He Jun Wang +1 位作者 Jian Wang Yi Xiao 《Chinese Physics B》 SCIE EI CAS CSCD 2020年第7期104-110,共7页
Secondary structures of RNAs are the basis of understanding their tertiary structures and functions and so their predictions are widely needed due to increasing discovery of noncoding RNAs.In the last decades,a lot of... Secondary structures of RNAs are the basis of understanding their tertiary structures and functions and so their predictions are widely needed due to increasing discovery of noncoding RNAs.In the last decades,a lot of methods have been proposed to predict RNA secondary structures but their accuracies encountered bottleneck.Here we present a method for RNA secondary structure prediction using direct coupling analysis and a remove-and-expand algorithm that shows better performance than four existing popular multiple-sequence methods.We further show that the results can also be used to improve the prediction accuracy of the single-sequence methods. 展开更多
关键词 RNA secondary structure structure prediction direct coupling analysis
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Nonlinear Super Integrable Couplings of A Super Integrable Hierarchy and Its Super Hamiltonian Structures
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作者 TAO Si-xing 《Chinese Quarterly Journal of Mathematics》 2018年第2期181-193,共13页
Nonlinear super integrable couplings of a super integrable hierarchy based upon an enlarged matrix Lie super algebra were constructed. Then its super Hamiltonian structures were established by using super trace identi... Nonlinear super integrable couplings of a super integrable hierarchy based upon an enlarged matrix Lie super algebra were constructed. Then its super Hamiltonian structures were established by using super trace identity, and the conserved functionals were proved to be in involution in pairs under the defined Poisson bracket. As its reduction,special cases of this nonlinear super integrable couplings were obtained. 展开更多
关键词 Lie super algebra Nonlinear super integrable couplings A super integrable hierarchy Super Hamiltonian structures
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Design of a Microwave Filter Based on a Novel Negative Coupling Structure with Conical Through-Hole
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作者 Shunliang Meng Fei Liang +3 位作者 Wenzhong Lu Zihang Lin Yuhao Yin Rong Zhang 《China Communications》 SCIE CSCD 2022年第2期148-157,共10页
This article introduces the design theory of ceramic waveguide filter and proposes a new type of negative coupling structure with a conical throughhole,which has fine-adjustment of negative coupling without significan... This article introduces the design theory of ceramic waveguide filter and proposes a new type of negative coupling structure with a conical throughhole,which has fine-adjustment of negative coupling without significantly increasing the insertion loss of the filter.Based on this,the article proposes an eightcavity ceramic waveguide filter design for 5G base stations.It also presents a detailed discussion on the influence of the cross-coupling slot lengths L2 and L4 on the transmission zeros positions during the filter optimization process and the relevant change rules.For the proposed optimized filter,the observed performance indicators include the center frequency of 3.5 GHz,working bandwidth of 200 MHz,an insertion loss of≤2.0 dB,return loss of≥19 dB,and out-of-band nearend suppression and out-of-band far-end suppression of≥39 dB and≥63 dB,respectively.The test performance results obtained for the sample,with structural parameters as per the simulation model,were in good agreement with the simulation results. 展开更多
关键词 ceramic waveguide filter negative coupling structure out-of-band suppression characteristics cross-coupling slot
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Electronic structure and spin–orbit coupling in ternary transition metal chalcogenides Cu_(2)TlX_(2)(X = Se, Te)
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作者 Na Qin Xian Du +13 位作者 Yangyang Lv Lu Kang Zhongxu Yin Jingsong Zhou Xu Gu Qinqin Zhang Runzhe Xu Wenxuan Zhao Yidian Li Shuhua Yao Yanfeng Chen Zhongkai Liu Lexian Yang Yulin Chen 《Chinese Physics B》 SCIE EI CAS CSCD 2022年第3期122-127,共6页
Ternary transition metal chalcogenides provide a rich platform to search and study intriguing electronic properties. Using angle-resolved photoemission spectroscopy and ab initio calculation, we investigate the electr... Ternary transition metal chalcogenides provide a rich platform to search and study intriguing electronic properties. Using angle-resolved photoemission spectroscopy and ab initio calculation, we investigate the electronic structure of Cu_(2)TlX_(2)(X = Se, Te), ternary transition metal chalcogenides with quasi-two-dimensional crystal structure. The band dispersions near the Fermi level are mainly contributed by the Te/Se p orbitals. According to our ab-initio calculation, the electronic structure changes from a semiconductor with indirect band gap in Cu_(2)TlSe_(2) to a semimetal in Cu_(2)TlTe_(2), suggesting a band-gap tunability with the composition of Se and Te. By comparing ARPES experimental data with the calculated results, we identify strong modulation of the band structure by spin–orbit coupling in the compounds. Our results provide a ternary platform to study and engineer the electronic properties of transition metal chalcogenides related to large spin–orbit coupling. 展开更多
关键词 transition metal chalcogenides spin–orbit coupling electronic structure angle-resolved photoemission spectroscopy(ARPES)
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On the use of residual dipolar couplings in multi-state structure calculation of two-domain proteins
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作者 Alexandra Born Morkos A.Henen +1 位作者 Parker J.Nichols Beat Vogeli 《Magnetic Resonance Letters》 2022年第2期61-68,I0002,共9页
Residual dipolar couplings(RDCs)are powerful nuclear magnetic resonance(NMR)probes for the structure calculation of biomacromolecules.Typically,an alignment tensor that defines the orientation of the entire molecule r... Residual dipolar couplings(RDCs)are powerful nuclear magnetic resonance(NMR)probes for the structure calculation of biomacromolecules.Typically,an alignment tensor that defines the orientation of the entire molecule relative to the magnetic field is determined either before refinement of individual bond vectors or simultaneously with this refinement.For single-domain proteins this approach works well since all bond vectors can be described within the same coordinate frame,which is given by the alignment tensor.However,novel approaches are sought after for systems where no universal alignment tensor can be used.Here,we present an approach that can be applied to two-domain proteins that enables the calculation of multiple states within each domain as well as with respect to the relative positions of the two domains. 展开更多
关键词 RDC Residual dipolar coupling Two-domain protein Multi-state structure
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