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Real-time State Monitoring During Switching Mode Transitions in High Power Three-level Inverters 被引量:9
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作者 HE Xiangning WU Yansong +2 位作者 YANG Bingjian WANG Jun DENG Yan 《中国电机工程学报》 EI CSCD 北大核心 2012年第30期I0008-I0008,10,共1页
大功率多电平逆变器近年来在实际工业生产中得到越来越广泛的应用。多电平逆变器由于结构复杂,采用元器件较多,因此在设计和实验中,实现各个工作状态下运行参数的同步监测和分析较为困难。本文针对大功率三电平逆变器,实现开关动态特性... 大功率多电平逆变器近年来在实际工业生产中得到越来越广泛的应用。多电平逆变器由于结构复杂,采用元器件较多,因此在设计和实验中,实现各个工作状态下运行参数的同步监测和分析较为困难。本文针对大功率三电平逆变器,实现开关动态特性的在线测试,在此基础上,进一步研究三电平逆变器在开关状态变化时理论与实际负载运行工况下电路拓扑的转换变化规律。通过全电路电气参数和元器件状态的实时监测,发现在三电平逆变器非正常运行状态下开关转换时额外电应力,同时,深入研究在实际工况运行条件非正常状态下该额外电应力出现的机理和原因,为三电平逆变器的故障诊断提供了参考,对于设计高可靠性的多电平逆变器系统有一定的理论和现实意义。 展开更多
关键词 实时状态监测 三电平逆变器 模式转换 大功率 多电平逆变器 开关 拓扑结构 高功率
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Topological phase transition in compressed van der Waals superlattice heterostructure BiTeCl/HfTe_(2)
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作者 李志磊 李殷翔 +2 位作者 王奕婷 陈文执 陈斌 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第8期437-442,共6页
Based on first-principles calculations,we investigate the electronic band structures and topological properties of heterostructure BiTeCl/HfTe_(2) under c-direction strain.In the primitive structure,this material unde... Based on first-principles calculations,we investigate the electronic band structures and topological properties of heterostructure BiTeCl/HfTe_(2) under c-direction strain.In the primitive structure,this material undergoes a phase transition from an insulator with a narrow indirect gap to a metal by strong spin-orbital coupling.When strain effect is considered,band inversion at time-reversal invariant point Z is responsible for the topological phase transition.These nontrivial topologies are caused by two different types of band crossings.The observable topological surface states in(110)surface also support that this material experiences topological phase transition twice.The layered heterostructure with van der Waals force provides us with a new desirable platform upon which to control topological phase transition and construct topological superconductors. 展开更多
关键词 topological phase transition surface states strain effect HETEROSTRUCTURE
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Quantitative determination of the critical points of Mott metal–insulator transition in strongly correlated systems
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作者 牛月坤 倪煜 +4 位作者 王建利 陈雷鸣 邢晔 宋筠 冯世平 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第1期647-652,共6页
Mottness is at the heart of the essential physics in a strongly correlated system as many novel quantum phenomena occur in the metallic phase near the Mott metal–insulator transition. We investigate the Mott transiti... Mottness is at the heart of the essential physics in a strongly correlated system as many novel quantum phenomena occur in the metallic phase near the Mott metal–insulator transition. We investigate the Mott transition in a Hubbard model by using the dynamical mean-field theory and introduce the local quantum state fidelity to depict the Mott metal–insulator transition. The local quantum state fidelity provides a convenient approach to determining the critical point of the Mott transition. Additionally, it presents a consistent description of the two distinct forms of the Mott transition points. 展开更多
关键词 critical point metal–insulator transition local quantum state fidelity strongly correlated system quasiparticle coherent weight
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Rovibrational State-Selectivity in Photoassociation through Multi-photon Transitions
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作者 王荣 邱明辉 修俊玲 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2014年第5期497-502,I0003,共7页
The rovibrational state-selectivity in photoassociation (PA) is investigated for the ground electronic state of OH radical. The calculated results show that population can be transferred from continuum state to the ... The rovibrational state-selectivity in photoassociation (PA) is investigated for the ground electronic state of OH radical. The calculated results show that population can be transferred from continuum state to the target states through three-, four-, and nine-photon transitions by choosing suitable pulse parameters and initial collision energy. To control population transfer to a lower rovibrational state, a shorter pulse frequency has to be chosen and the photon number transferred to target state should be increased. In PA process, some associated OH radicals can be dissociated via intermediate and background states, which decreases the nal population of the target state. 展开更多
关键词 PHOTOASSOCIATION Multi-photon transition state-selectivity Intermediate state
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State Transition, Is It a Photochemical or Non-photochemical Processin Leaf in Response to Irradiance?
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作者 贾虎森 李德全 《Acta Botanica Sinica》 CSCD 2003年第12期1428-1433,共6页
The response of steady-state fluorescence (Fs) to irradiance in apple (Malus pumila Mill. cv. Tengmu No.1/Malus hupehensis Rehd.) leaf increased and decreased at light levels below and above 400 mumol(.)m(-2.)s(-1) ph... The response of steady-state fluorescence (Fs) to irradiance in apple (Malus pumila Mill. cv. Tengmu No.1/Malus hupehensis Rehd.) leaf increased and decreased at light levels below and above 400 mumol(.)m(-2.)s(-1) photosynthetic photon flux density (PPFD), respectively, while the light-adapted maximal fluorescence (Fm') and minimal fluorescence (Fo') decreased constantly with the increasing PPFD, and the closure of photosystem 11 reaction center (PS 11 RC) increased continuously, reflected by the chlorophyll fluorescence parameter of (Fs-Fo')/(Fm'-Fo'). These facts indicated that decrease of Fs above 400 mumol(.)m(-2.)s(-1) PPFD was not caused by closure of PS 11 RC, but was mainly resulted from the process of light transfer from light-harvesting complex II (LHC II) to PS II RC. In the presence of N- ethylmaleimide (NEM), an inhibitor of photosynthetic state transition, Fs kept on increasing in apple leaf at light levels from 400 to 700 mumol(.)m(-1.)s(-1), which was the photosynthetic saturation irradiance of apple leaves. In addition, Fs still increased at light levels over 700 mumol(.)m(-2.)s(-1) in apple leaf pre-treated with dithiothreitol (DTT), an inhibitor of xanthophyll cycle. These changes showed that state transition and xanthophyll cycle caused a decrease of Fs in apple leaf at light levels below and above the photosynthetic saturation irradiance, respectively. When apple leaf was pre-treated with NEM, the PS II apparent rate of photochemical reaction (P-rate) and photochemical quenching (qP) decreased significantly in the light range of 600-800 mumol(.)m(-2.)s(-1), but the non-photochemical quenching (qN) existed a small increase at 600-800 mumol(.)m(-2.)s(-1) and a decrease above 800 mumol(.)m(-2.)s(-1). These phenomena suggested that state transition was mainly a photochemical and a non-photochemical process in apple leaf responding to light lower and higher than photosynthetic saturation irradiance, respectively. 展开更多
关键词 state transition chlorophyll fluorescence light response
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MoiréDirac fermions in transition metal dichalcogenides heterobilayers 被引量:1
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作者 车成龙 吕亚威 童庆军 《Chinese Physics B》 SCIE EI CAS CSCD 2023年第10期31-37,共7页
Monolayer group-VIB transition metal dichalcogenides(TMDs)feature low-energy massive Dirac fermions,which have valley contrasting Berry curvature.This nontrivial local band topology gives rise to valley Hall transport... Monolayer group-VIB transition metal dichalcogenides(TMDs)feature low-energy massive Dirac fermions,which have valley contrasting Berry curvature.This nontrivial local band topology gives rise to valley Hall transport and optical selection rules for interband transitions that open up new possibilities for valleytronics.However,the large bandgap in TMDs results in relatively small Berry curvature,leading to weak valley contrasting physics in practical experiments.Here,we show that Dirac fermions with tunable large Berry curvature can be engineered in moirésuperlattice of TMD heterobilayers.These moiréDirac fermions are created in a magnified honeycomb lattice with its sublattice degree of freedom formed by two local moirépotential minima.We show that applying an on-site potential can tune the moiréflat bands into helical ones.In short-period moirésuperlattice,we find that the two moirévalleys become asymmetric,which results in a net spin Hall current.More interestingly,a circularly polarized light drives these moiréDirac fermions into quantum anomalous Hall phase with chiral edge states.Our results open a new possibility to design the moiré-scale spin and valley physics using TMD moiréstructures. 展开更多
关键词 moirésuperlattice valleytronics transition metal dichalcogenide quantum anomalous Hall state
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Optimal Precursors Triggering the Kuroshio Extension State Transition Obtained by the Conditional Nonlinear Optimal Perturbation Approach 被引量:3
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作者 Xing ZHANG Mu MU +1 位作者 Qiang WANG Stefano PIERINI 《Advances in Atmospheric Sciences》 SCIE CAS CSCD 2017年第6期685-699,共15页
In this study, the initial perturbations that are the easiest to trigger the Kuroshio Extension (KE) transition connecting a basic weak jet state and a strong, fairly stable meandering state, are investigated using ... In this study, the initial perturbations that are the easiest to trigger the Kuroshio Extension (KE) transition connecting a basic weak jet state and a strong, fairly stable meandering state, are investigated using a reduced-gravity shallow water ocean model and the CNOP (Conditional Nonlinear Optimal Perturbation) approach. This kind of initial perturbation is called an optimal precursor (OPR). The spatial structures and evolutionary processes of the OPRs are analyzed in detail. The results show that most of the OPRs are in the form of negative sea surface height (SSH) anomalies mainly located in a narrow band region south of the KE jet, in basic agreement with altimetric observations. These negative SSH anomalies reduce the merid- ional SSH gradient within the KE, thus weakening the strength of the jet. The KE jet then becomes more convoluted, with a high-frequency and large-amplitude variability corresponding to a high eddy kinetic energy level; this gradually strengthens the KE jet through an inverse energy cascade. Eventually, the KE reaches a high-energy state characterized by two well defined and fairly stable anticyclonic meanders. Moreover, sensitivity experiments indicate that the spatial structures of the OPRs are not sensitive to the model parameters and to the optimization times used in the analysis. 展开更多
关键词 Kuroshio Extension states transition CNOP approach optimal precursor ocean modeling
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Real-time embedded software testing method based on extended finite state machine 被引量:6
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作者 Yongfeng Yin Bin Liu Hongying Ni 《Journal of Systems Engineering and Electronics》 SCIE EI CSCD 2012年第2期276-285,共10页
The reliability of real-time embedded software directly determines the reliability of the whole real-time embedded sys- tem, and the effective software testing is an important way to ensure software quality and reliab... The reliability of real-time embedded software directly determines the reliability of the whole real-time embedded sys- tem, and the effective software testing is an important way to ensure software quality and reliability. Based on the analysis of the characteristics of real-time embedded software, the formal method is introduced into the real-time embedded software testing field and the real-time extended finite state machine (RT-EFSM) model is studied firstly. Then, the time zone division method of real-time embedded system is presented and the definition and description methods of time-constrained transition equivalence class (timeCTEC) are presented. Furthermore, the approaches of the testing sequence and test case generation are put forward. Finally, the proposed method is applied to a typical avionics real- time embedded software testing practice and the examples of the timeCTEC, testing sequences and test cases are given. With the analysis of the testing result, the application verification shows that the proposed method can effectively describe the real-time embedded software state transition characteristics and real-time requirements and play the advantages of the formal methods in accuracy, effectiveness and the automation supporting. Combined with the testing platform, the real-time, closed loop and automated simulation testing for real-time embedded software can be realized effectively. 展开更多
关键词 real-time system real-time embedded software for- mal method extended finite state machine (EFSM) testing se- quence test case.
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A circular zone counting method of identifying a Duffing oscillator state transition and determining the critical value in weak signal detection 被引量:3
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作者 李梦平 许雪梅 +1 位作者 杨兵初 丁家峰 《Chinese Physics B》 SCIE EI CAS CSCD 2015年第6期192-197,共6页
Identifying state transition and determining the critical value of the Duffing oscillator are crucial to indicating external signal existence and have a great influence on detection accuracy in weak signal detection. ... Identifying state transition and determining the critical value of the Duffing oscillator are crucial to indicating external signal existence and have a great influence on detection accuracy in weak signal detection. A circular zone counting (CZC) method is proposed in this paper, by combining the Duffing oscillator's phase trajectory feature and numerical calculation for quickly and accurately identifying state transition and determining the critical value, to realize a high- efficiency weak signal detection. Detailed model analysis and method construction of the CZC method are introduced. Numerical experiments into the reliability of the proposed CZC method compared with the maximum Lyapunov exponent (MLE) method are carried out. The CZC method is demonstrated to have better detecting ability than the MLE method, and furthermore it is simpler and clearer in calculation to extend to engineering application. 展开更多
关键词 identifying state transition determining critical value Duffing oscillator circular zone countingmethod maximum Lyapunov exponent method
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Use of Solid State Carbothermic Reduction in Production of Transition Metals and Their Carbides 被引量:2
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作者 YANG Yin-dong SOMMERVILLE I D +1 位作者 JOHNSTON R F McLEAN A 《Journal of Iron and Steel Research International》 SCIE EI CAS CSCD 2000年第2期14-22,共9页
The use of solid state carbothermic reduction as a precursor to the smelting of transition metal ores was examined . The advantages of the introduction of a prereduction stage include enabling the more efficient use o... The use of solid state carbothermic reduction as a precursor to the smelting of transition metal ores was examined . The advantages of the introduction of a prereduction stage include enabling the more efficient use of fines and the achievement of higher energy efficiencies. A solid state reduction using carbon as the reductant offers a simpler alternative for their treatment. Subsequent treatment of the reduced material could include intensive bath smelting to produce ferroalloys or, in some case, solid state separation of the transition metal carbide where this has commercial significance. 展开更多
关键词 solid state carbothermic reduction transition metals CARBIDE
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Theoretical Study of Reaction Paths and Transition States on Conversion Methane into C_2 Hydrocarbons Through Plasma 被引量:2
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作者 王保伟 杨恩翠 +1 位作者 许根慧 郝金库 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2007年第1期44-50,共7页
The direct synthesis of C2 hydrocarbons (ethylene, acetylene and ethane) from methane is one of the most important task in C1 chemistry. Higher conversion of methane and selectivity to C2 hydrocarbons can be real-iz... The direct synthesis of C2 hydrocarbons (ethylene, acetylene and ethane) from methane is one of the most important task in C1 chemistry. Higher conversion of methane and selectivity to C2 hydrocarbons can be real-ized through plasma reaction. In order to explore the reaction process and mechanism, the possible reaction paths (1)—(4) were proposed on coupling reaction of methane through plasma and studied theoretically using semi-PM3 method [PM3 is parameterization method of modified neglect of diatomic overlap (MNDO)] including determining the transition state, calculating the activation energy and thermodynamic state functions and analyzing the bond or-der and intrinsic reaction coordinate. The reaction heat results indicate that the reactions (2) and (4) are exothermic, while reactions of (1) and (3) are endothermic. The activation energy results show that activation energy for reac-tions (1) and (2) was much lower than that of reaction paths (3) and (4). Therefore, paths (1) and (2) is the favorable reaction path energetically. More interestingly by comparing the intrinsic reaction coordinated (IRC) of the reaction paths (1) and (2), it is found that the variations of bond lengths in reaction path (1) has a crucial effect on the poten-tial energy, while in reaction path (2), the adjustment of the system geometry also contributes to the whole potential energy of the system. 展开更多
关键词 reaction path transition state METHANE PLASMA PM3
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Transition state to mode locking in a passively mode-locked erbium-doped fibre ring laser 被引量:1
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作者 刘佳锐 徐文成 +2 位作者 罗智超 罗爱平 殷海森 《Chinese Physics B》 SCIE EI CAS CSCD 2011年第5期255-260,共6页
The transition state between the continuous wave region and the mode-locked region in a passively mode-locked erbium-doped fibre ring laser has been experimentally observed by utilizing the nonlinear polarization rota... The transition state between the continuous wave region and the mode-locked region in a passively mode-locked erbium-doped fibre ring laser has been experimentally observed by utilizing the nonlinear polarization rotation technique. When the pump power reaches the mode-locked threshold, the metastable pulse train with a tunable repetition rate is obtained in the transition from the continuous wave state to the passive mode-locked state via proper adjustment of the polarization controller. A simpie model has been established to explain the experimental observation. 展开更多
关键词 transition state erbium-doped fibre laser mode locking nonlinear polarization rotation
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Effects of electron correlation and the Breit interaction on one- and two-electron one-photon transitions in double K hole states of He-like ions(10 ≤ Z ≤ 47) 被引量:1
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作者 Xiaobin Ding Cunqiang Wu +5 位作者 Mingxin Cao Denghong Zhang Mingwu Zhang Yingli Xue Deyang Yu Chenzhong Dong 《Chinese Physics B》 SCIE EI CAS CSCD 2020年第3期148-155,共8页
The x-ray energies and transition rates associated with single and double electron radiative transitions from the double K hole state 2s2p to the 1s2s and 1s^2 configurations of 11 selected He-like ions(10 ≤ Z ≤ 47)... The x-ray energies and transition rates associated with single and double electron radiative transitions from the double K hole state 2s2p to the 1s2s and 1s^2 configurations of 11 selected He-like ions(10 ≤ Z ≤ 47) are calculated using the fully relativistic multi-configuration Dirac–Fock method(MCDF). An appropriate electron correlation model is constructed with the aid of the active space method, which allows the electron correlation effects to be studied efficiently. The contributions of the electron correlation and the Breit interaction to the transition properties are analyzed in detail. It is found that the two-electron one-photon(TEOP) transition is correlation sensitive. The Breit interaction and electron correlation both contribute significantly to the radiative transition properties of the double K hole state of the He-like ions. Good agreement between the present calculation and previous work is achieved. The calculated data will be helpful to future investigations on double K hole decay processes of He-like ions. 展开更多
关键词 electron correlation multi-configuration Dirac–Fock method(MCDF) DOUBLE K hole state two-electron one-photon(TEOP)transition
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Theoretical Study on the Transition State of N-nitropyrazoles Rearrangement Reaction 被引量:1
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作者 杨峰 李永祥 +2 位作者 党鑫 郭恒杰 柴笑笑 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2018年第4期531-542,共12页
Theoretical studies on the rearrangement reactions of nitropyrazoles have beeninvestigated. In order to gain a better understanding of the intermediate process of rearrangementreactions, the transition states of the r... Theoretical studies on the rearrangement reactions of nitropyrazoles have beeninvestigated. In order to gain a better understanding of the intermediate process of rearrangementreactions, the transition states of the rearrangement reactions were obtained by TS method at theB3LYP/6-311G(d, p) level of theory. The natural bond orbital charge, electrostatic potential andfrontier molecular orbital of the molecules in the process of rearrangement were analyzed, and thesolvent effect was also discussed. The rearrangement of nitropyrazoles involves two transitionstates and one intermediate, and the nitro group and hydrogen atom are two transfer groups forrearrangement reactions. The migration of these two groups leads to the change of chargedistribution and molecular structure. The structural changes of the molecules in different solventsare not significant, but the dipole moment of the molecule has obvious change. 展开更多
关键词 NITROPYRAZOLES REARRANGEMENT transition state density functional theory (DFT)
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Research on Optimal Configuration of Energy Storage in Wind-Solar Microgrid Considering Real-Time Electricity Price
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作者 Zhenzhen Zhang Qingquan Lv +4 位作者 Long Zhao Qiang Zhou Pengfei Gao Yanqi Zhang Yimin Li 《Energy Engineering》 EI 2023年第7期1637-1654,共18页
Capacity allocation and energy management strategies for energy storage are critical to the safety and economical operation of microgrids.In this paper,an improved energymanagement strategy based on real-time electric... Capacity allocation and energy management strategies for energy storage are critical to the safety and economical operation of microgrids.In this paper,an improved energymanagement strategy based on real-time electricity price combined with state of charge is proposed to optimize the economic operation of wind and solar microgrids,and the optimal allocation of energy storage capacity is carried out by using this strategy.Firstly,the structure and model of microgrid are analyzed,and the outputmodel of wind power,photovoltaic and energy storage is established.Then,considering the interactive power cost between the microgrid and the main grid and the charge-discharge penalty cost of energy storage,an optimization objective function is established,and an improved energy management strategy is proposed on this basis.Finally,a physicalmodel is built inMATLAB/Simulink for simulation verification,and the energy management strategy is compared and analyzed on sunny and rainy days.The initial configuration cost function of energy storage is added to optimize the allocation of energy storage capacity.The simulation results show that the improved energy management strategy can make the battery charge-discharge response to real-time electricity price and state of charge better than the traditional strategy on sunny or rainy days,reduce the interactive power cost between the microgrid system and the power grid.After analyzing the change of energy storage power with cost,we obtain the best energy storage capacity and energy storage power. 展开更多
关键词 Energy storage optimization real-time electricity price state of charge energy management strategy interactive power
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The key cyclic electron flow protein PGR5 associates with cytochrome b_(6)f, and its function is partially influenced by the LHCⅡ state transition 被引量:1
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作者 Xinyi Wu Jianqiang Wu +6 位作者 Yu Wang Meiwen He Mingming He Weikang Liu Sheng Shu Jin Sun Shirong Guo 《Horticulture Research》 SCIE 2021年第1期754-765,共12页
In plants and algae,PGR5-dependent cyclic electron flow(CEF)is an important regulator of acclimation to fluctuating environments,but how PGR5 participates in CEF is unclear.In this work,we analyzed two PGR5s in cucumb... In plants and algae,PGR5-dependent cyclic electron flow(CEF)is an important regulator of acclimation to fluctuating environments,but how PGR5 participates in CEF is unclear.In this work,we analyzed two PGR5s in cucumber(Cucumis sativus L.)under different conditions and found that CsPGR5a played the dominant role in PGR5-dependent CEF.The results of yeast two-hybrid,biomolecular fluorescence complementation(BiFC),blue native PAGE,and coimmunoprecipitation(CoIP)assays showed that PGR5a interacted with PetC,Lhcb3,and PsaH.Furthermore,the intensity of the interactions was dynamic during state transitions,and the abundance of PGR5 attached to cyt b_(6)f decreased during the transition from state 1 to state 2,which revealed that the function of PGR5a is related to the state transition.We proposed that PGR5 is a small mobile protein that functions when attached to protein complexes. 展开更多
关键词 transition. state ATTACHED
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Dual bound states in the continuum enhanced second harmonic generation with transition metal dichalcogenides monolayer 被引量:2
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作者 Peilong Hong Lei Xu Mohsen Rahmani 《Opto-Electronic Advances》 SCIE EI CAS 2022年第7期16-23,共8页
The emergence of two dimensional(2D)materials has opened new possibilities for exhibiting second harmonic genera-tion(SHG)at the nanoscale,due to their remarkable optical response related to stable excitons at room te... The emergence of two dimensional(2D)materials has opened new possibilities for exhibiting second harmonic genera-tion(SHG)at the nanoscale,due to their remarkable optical response related to stable excitons at room temperature.However,the ultimate atomic-scale interaction length with light makes the SHG of Transition Metal Dichalcogenides(TM-Ds)monolayers naturally weak.Here,we propose coupling a monolayer of TMDs with a photonic grating slab that works with doubly resonant bound states in the continuum(BIC).The BIC slabs are designed to exhibit a pair of BICs,reson-ant with both the fundamental wave(FW)and the second harmonic wave(SHW).Firstly,the spatial mode matching can be fulfilled by tilting FW's incident angle.We theoretically demonstrate that this strategy leads to more than four orders of magnitude enhancement of SHG efficiency than a sole monolayer of TMDs,under a pump light intensity of 0.1 GW/cm^(2).Moreover,we demonstrate that patterning the TMDs monolayer can further enhance the spatial overlap coefficient,which leads to an extra three orders of magnitude enhancement of SHG efficiency.These results demonstrate remarkable pos-sibilities for enhancing SHG with nonlinear 2D materials,opening many opportunities for chip-based light sources,nano-lasers,imaging,and biochemical sensing. 展开更多
关键词 second harmonic generation transition metal dichalcogenides bound state in the continuum photonic grating slab
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Instantaneous Formulation for Transitions Between Two Instantaneous Bound States and Its Gauge Invariance 被引量:1
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作者 CHANG Chao-Hsi CHEN Jiao-Kai WANG Guo-Li 《Communications in Theoretical Physics》 SCIE CAS CSCD 2006年第3X期467-480,共14页
We have precisely derived a "rigorous instantaneous formulation" for transitions between two bound states when the bound states are well-described by instantaneous Bethe-Salpeter (BS) equation (i.e. the kernel of... We have precisely derived a "rigorous instantaneous formulation" for transitions between two bound states when the bound states are well-described by instantaneous Bethe-Salpeter (BS) equation (i.e. the kernel of the equation is instantaneous "occasionally"). The obtained rigorous instantaneous formulation, in fact, is expressed as an operator sandwiched by two "reduced BS wave functions" properly, while the reduced BS wave functions appearing in the formulation are the rigorous solutions of the instantaneous BS equation, and they may relate to Schroedinger wave functions straightforwardly. We also show that the rigorous instantaneous formulation is gauge-invariant with respect to the Uem(1) transformation precisely, if the concerned transitions are radiative. Some applications of the formulation are outlined. 展开更多
关键词 instantaneous formulation transitions between bound states Bethe-Salpeter equation
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Coarse-Grained Free-Energy Simulations of Conformational State Transitions in an Adenosine 5′-Triphosphate-binding Cassette Exporter 被引量:1
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作者 Yun Huang Hao-chen Xu Jie-lou Liao 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2020年第6期712-716,I0002,共6页
ATP-binding cassette exporters transport many substrates out of cellular membranes via alternating between inward-facing and outward-facing conformations. Despite extensive research efforts over the past decades, unde... ATP-binding cassette exporters transport many substrates out of cellular membranes via alternating between inward-facing and outward-facing conformations. Despite extensive research efforts over the past decades, understanding of the molecular mechanism remains elusive. As these large-scale conformational movements are global and collective, we have previously performed extensive coarse-grained molecular dynamics simulations of the potential of mean force along the conformational transition pathway [J. Phys. Chem. B 119, 1295(2015)]. However, the occluded conformational state, in which both the internal and external gate are closed, was not determined in the calculated free energy profile. In this work, we extend the above methods to the calculation of the free energy profile along the reaction coordinate, d1-d2, which are the COM distances between the two sides of the internal(d1)and the external gate(d2). The potential of mean force is thus obtained to identify the transition pathway, along which several outward-facing, inward-facing, and occluded state structures are predicted in good agreement with structural experiments. Our coarse-grained molecular dynamics free-energy simulations demonstrate that the internal gate is closed before the external gate is open during the inward-facing to outward-facing transition and vice versa during the inward-facing to outward-facing transition. Our results capture the unidirectional feature of substrate translocation via the exporter, which is functionally important in biology. This finding is different from the previous result, in which both the internal and external gates are open reported in an X-ray experiment [Proc. Natl. Acad. Sci. USA 104,19005(2007)]. Our study sheds light on the molecular mechanism of the state transitions in an ATP-binding cassette exporter. 展开更多
关键词 ATP-binding cassette exporter Conformational state transition Coarse-grained molecular dynamics Potential of mean force
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Transition state and formation process of Stone–Wales defects in graphene 被引量:1
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作者 Jian-Hui Bai Yin Yao Ying-Zhao Jiang 《Chinese Physics B》 SCIE EI CAS CSCD 2022年第3期424-427,共4页
Stone–Wales(SW) defects are possibly formed in graphene and other two-dimensional materials, and have multiple influence on their physical and chemical properties. In this study, the transition state of SW defects in... Stone–Wales(SW) defects are possibly formed in graphene and other two-dimensional materials, and have multiple influence on their physical and chemical properties. In this study, the transition state of SW defects in graphene is determined with the fully discrete Peierls theory. Furthermore, the atomic formation process is investigated by means of ab-initio simulations. The atomic structure change and energetics of the SW transformation are revealed. It is found that the transition state is at the SW bond rotation of 34.5°and the activation energy barrier is about 12 eV. This work provides a new method to investigate SW transformations in graphene-like materials and to explore unknown SW-type defects in other 2D materials. 展开更多
关键词 GRAPHENE Stone–Wales(SW)defect transition state fully discrete Peierls theory
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