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An Evidence-Based CoCoSo Framework with Double Hierarchy Linguistic Data for Viable Selection of Hydrogen Storage Methods
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作者 Raghunathan Krishankumar Dhruva Sundararajan +1 位作者 K.S.Ravichandran Edmundas Kazimieras Zavadskas 《Computer Modeling in Engineering & Sciences》 SCIE EI 2024年第3期2845-2872,共28页
Hydrogen is the new age alternative energy source to combat energy demand and climate change.Storage of hydrogen is vital for a nation’s growth.Works of literature provide different methods for storing the produced h... Hydrogen is the new age alternative energy source to combat energy demand and climate change.Storage of hydrogen is vital for a nation’s growth.Works of literature provide different methods for storing the produced hydrogen,and the rational selection of a viable method is crucial for promoting sustainability and green practices.Typically,hydrogen storage is associated with diverse sustainable and circular economy(SCE)criteria.As a result,the authors consider the situation a multi-criteria decision-making(MCDM)problem.Studies infer that previous models for hydrogen storage method(HSM)selection(i)do not consider preferences in the natural language form;(ii)weights of experts are not methodically determined;(iii)hesitation of experts during criteria weight assessment is not effectively explored;and(iv)three-stage solution of a suitable selection of HSM is unexplored.Driven by these gaps,in this paper,authors put forward a new integrated framework,which considers double hierarchy linguistic information for rating,criteria importance through inter-criteria correlation(CRITIC)for expert weight calculation,evidence-based Bayesian method for criteria weight estimation,and combined compromise solution(CoCoSo)for ranking HSMs.The applicability of the developed framework is testified by using a case example of HSM selection in India.Sensitivity and comparative analysis reveal the merits and limitations of the developed framework. 展开更多
关键词 Hydrogen storage methods double hierarchy hesitant fuzzy linguistic term set evidence theory CoCoSo method sustainability circular economy
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First-Principles Calculations on Novel Rb-Based Halide Double Perovskites Alloys for Spintronics and Optoelectronic Applications
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作者 Saadi Berri Nadir Bouarissa 《Optics and Photonics Journal》 2024年第1期1-22,共22页
The outcomes of computational study of electronic, magnetic and optical spectra for A2BX6 (A = Rb;B = Tc, Pb, Pt, Sn, W, Ir, Ta, Sb, Te, Se, Mo, Mn, Ti, Zr and X = Cl, Br) materials have been proceeded utilizing Vande... The outcomes of computational study of electronic, magnetic and optical spectra for A2BX6 (A = Rb;B = Tc, Pb, Pt, Sn, W, Ir, Ta, Sb, Te, Se, Mo, Mn, Ti, Zr and X = Cl, Br) materials have been proceeded utilizing Vanderbilt Ultra Soft Pseudo Potential (US-PP) process. The Rb2PbBr6 and Rb2PbCl6 are found to be a (Г-Г) semiconductors with energy gaps of 0.275 and 1.142 eV, respectively making them promising photovoltaic materials. The metallic behavior of the materials for Rb2BX6 (B = Tc, W, Ir, Ta, Mn, Sb, Mo) has been confirmed showing the attendance of conducting lineaments. The dielectric function is found to be large close to the ultraviolet districts (3.10 - 4.13 eV). The extinction coefficient of the Rb2BX6 has the ability to be used for implements. The band structures and density of states ensure the magnetic semiconductors’ nature of the Rb2Mn (Cl, Br)6 perovskites. The total calculated magnetic moment of Rb2MnCl6 and Rb2MnB6 is 3.00μβ. Advanced spintronic technology requires room-temperature ferromagnetism. The present work confirms that, bromine and chlorine-founded double perovskites are extremely attractive for photovoltaic and optoelectronic devices. 展开更多
关键词 Halide double Perovskites Density Functional theory SPINTRONIC Photovoltaic Solar Cells
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Ferroelectricity induced by the absorption of water molecules on double helix SnIP
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作者 刘聃 魏冉 +2 位作者 韩琳 朱琛 董帅 《Chinese Physics B》 SCIE EI CAS CSCD 2023年第3期537-543,共7页
We study the ferroelectricity in a one-dimensional(1D)system composed of a double helix SnIP with absorbing water molecules.Our ab initio calculations reveal two factors that are critical to the electrical polarizatio... We study the ferroelectricity in a one-dimensional(1D)system composed of a double helix SnIP with absorbing water molecules.Our ab initio calculations reveal two factors that are critical to the electrical polarization.The first one is the orientation of polarized water molecules staying in the R2 region of SnIP.The second one is the displacement of I atom which roots from subtle interaction with absorbed water molecules.A reasonable scenario of polarization flipping is proposed in this study.In the scenario,the water molecule is rolling-up with keeping the magnitude of its electrical dipole and changing its direction,meanwhile,the displacement of I atoms is also reversed.Highly tunable polarization can be achieved by applying strain,with 26.5%of polarization enhancement by applying tensile strain,with only 4%degradation is observed with 4%compressive strain.Finally,the direct band gap is also found to be correlated with strain. 展开更多
关键词 FERROELECTRICITY one-dimensional double helix electrical polarization density functional theory
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Optimal social welfare:A many-to-many data transaction mechanism based on double auctions
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作者 Jingyuan Duan Ling Tian +1 位作者 Jianqiao Mao Jiaxin Li 《Digital Communications and Networks》 SCIE CSCD 2023年第5期1230-1241,共12页
With the development of Big Data and the Internet of Things(IoT),the data value is more significant in both academia and industry.Trading can achieve maximal data value and prepare data for smart city services.Due to ... With the development of Big Data and the Internet of Things(IoT),the data value is more significant in both academia and industry.Trading can achieve maximal data value and prepare data for smart city services.Due to data's unique characteristics,such as dispersion,heterogeneity and distributed storage,an unbiased platform is necessary for the data trading market with rational trading entities.Meanwhile,there are multiple buyers and sellers in a practical data trading market,and this makes it challenging to maximize social welfare.To solve these problems,this paper proposes a Social-Welfare-Oriented Many-to-Many Trading Mechanism(SOMTM),which integrates three entities,a trading process and an algorithm named Many-to-Many Trading Algorithm(MMTA).Based on the market scale,market dominated-side and market fixed-side,simulations verify the convergency,economic properties and efficiency of SOMTM. 展开更多
关键词 Data trading double auction Social welfare Game theory Smart city
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Development of mean-field electrical double layer theory 被引量:1
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作者 黄一珂 刘晓红 +1 位作者 李姝 言天英 《Chinese Physics B》 SCIE EI CAS CSCD 2016年第1期282-288,共7页
In order to understand the electric interfacial behavior, mean field based electric double layer (EDL) theory has been continuously developed over the past 150 years. In this article, we briefly review the developme... In order to understand the electric interfacial behavior, mean field based electric double layer (EDL) theory has been continuously developed over the past 150 years. In this article, we briefly review the development of the EDL model, from the dimensionless Gouy-Chapman model to the symmetric Bikerman-Freise model, and finally toward size-asymmetric mean field theory models. We provide the general derivations within the framework of Helmholtz free energy of the lattice- gas model, and it can be seen that the above-mentioned models are consistent in the sense that the interconversi0n among them can be achieved by reducing the basic assumptions. 展开更多
关键词 electric double layer mean field theory differential capacitance SUPERCAPACITOR
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Smart Interfacing between Co-Fe Layered Double Hydroxide and Graphitic Carbon Nitride for High-efficiency Electrocatalytic Nitrogen Reduction
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作者 Xiaohui Wu Lu Tang +5 位作者 Yang Si Chunlan Ma Peng Zhang Jianyong Yu Yitao Liu Bin Ding 《Energy & Environmental Materials》 SCIE EI CAS CSCD 2023年第2期62-69,共8页
Bimetallic compounds such as hydrotalcite-type layered double hydroxides(LDHs)are promising electrocatalysts owing to their unique electronic structures.However,their abilities toward nitrogen adsorption and reduction... Bimetallic compounds such as hydrotalcite-type layered double hydroxides(LDHs)are promising electrocatalysts owing to their unique electronic structures.However,their abilities toward nitrogen adsorption and reduction are undermined since the surface-mantled,electronegative-OH groups hinder the charge transfer between transition metal atoms and nitrogen molecules.Herein,a smart interfacing strategy is proposed to construct a coupled heterointerface between LDH and 2D g-C_(3)N_(4),which is proven by density functional theory(DFT)investigations to be favorable for nitrogen adsorption and ammonia desorption compared with neat LDH surface.The interfaced LDH and g-C_(3)N_(4) is further hybridized with a self-standing TiO_(2) nanofibrous membrane(NM)to maximize the interfacial effect owing to its high porosity and large surface area.Profited from the synergistic superiorities of the three components,the LDH@C_(3)N_(4)@TiO_(2) NM delivers superior ammonia yield(2.07×10^(−9) mol s^(−1) cm^(−2))and Faradaic efficiency(25.3%),making it a high-efficiency,noble-metal-free catalyst system toward electrocatalytic nitrogen reduction. 展开更多
关键词 density functional theory electrocatalytic nitrogen reduction graphitic carbon nitride interface engineering layered double hydroxide
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Identification and comparison of the local physicochemical structures of transition metal-based layered double hydroxides for high performance electrochemical oxygen evolution reactions
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作者 Min Sung Kim Bipin Lamichhane +5 位作者 Ju-Hyeon Lee Jin-Gyu Bae Jeong Yeon Heo Hyeon Jeong Lee Shyam Kattel Ji Hoon Lee 《Journal of Energy Chemistry》 SCIE EI CSCD 2023年第12期89-97,I0004,共10页
Layered double hydroxides(LDHs) have attracted considerable attention as a cost effective alternative to the precious iridium-and ruthenium-based electrocatalysts for an oxygen evolution reaction(OER),a bottleneck of ... Layered double hydroxides(LDHs) have attracted considerable attention as a cost effective alternative to the precious iridium-and ruthenium-based electrocatalysts for an oxygen evolution reaction(OER),a bottleneck of water electrolysis for sustainable hydrogen production.Despite their excellent OER performance,the structural and electronic properties of LDHs,particularly during the OER process,remain to be poorly understood.In this study,a series of LDH catalysts is investigated through in situ X-ray absorption fine structure analyses and density functional theory(DFT) calculations.Our experimental results reveal that the LDH catalyst with equal amounts of Ni and Fe(NF-LDH) exhibits the highest OER activity and catalytic life span when compared with its counterparts having equal amounts of Ni and Co(NC-LDH)and Ni only(Ni-LDH).The NF-LDH shows a markedly enhanced OER kinetics compared to the NC-LDH and the Ni-LDH,as proven by the lower overpotentials of 180,240,and 310 mV,respectively,and the Tafel slopes of 35.1,43.4,and 62.7 mV dec^(-1),respectively.The DFT calculations demonstrate that the lowest overpotential of the NF-LDH is associated with the active sites located at the edge planes of NF-LDH in contrast to those located at the basal planes of Ni-LDH and NC-LDH.The current study pinpoints the active sites on various LDHs and presents strategies for optimizing the OER performance of the LDH catalysts. 展开更多
关键词 Layered double hydroxides Oxygen evolution reaction In situ X-ray analyses Density functional theory Catalytic active sites
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First Principle Study of Cesium-based Lead-free Halide Double Perovskites
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作者 郑伟 甘小燕 +4 位作者 DU Dingjin WANG Yajie DAI Siqi GUO Liling LIU Hanxing 《Journal of Wuhan University of Technology(Materials Science)》 SCIE EI CAS CSCD 2023年第3期520-529,共10页
Inorganic halide double perovskites A_(2)B'B"X_(6) have gained significant interests for their diverse composition,stable physicochemical properties,and potential for photoelectric applications.The influences... Inorganic halide double perovskites A_(2)B'B"X_(6) have gained significant interests for their diverse composition,stable physicochemical properties,and potential for photoelectric applications.The influences of trivalent and monovalent cations on the formation energy,decomposition energy,electronic structure and optical properties of cesium-based lead-free Cs^(+)_(2)B'B"Br_(6) (B'=Na^(+),In^(+)Cu^(+),or Ag^(+);B"=Bi^(3),Sb^(3+),In^(3+)) are systematically studied.In view of the analysis and results of the selected double perovskites,for the double perovskites with different B-site trivalent cation,the band gap increases in the order of Cs_(2)AgInBr_(6),Cs_(2)AgSbBr_(6) and Cs_(2)AgBiBr_(6),with Cs_(2)AgBiBr_(6) possessing the highest thermodynamic stability.Therefore,the Bi-based perovskites are further studied to elucidate the effect of monovalent cation on their stability and electronics.Results show that the thermodynamic stability rises in the sequence of Cs_(2)NaBiBr_(6),Cs_(2)InBiBr_(6),Cs_(2)AgBiBr_(6) and Cs_(2)CuBiBr_(6).Notably,Cs_(2)CuBiBr_(6) exhibits a relatively narrow and appropriate band gap of 1.4634 eV,together with the highest absorption coefficient than other compounds,suggesting that Cs_(2)CuBiBr_(6) is a promising light absorbing material that can be further explored experimentally and be applied to optoelectronic devices.Our research offers theoretical backing for the potential optoelectronic application of cesium-based lead-free halide double perovskites in solar energy conversion. 展开更多
关键词 lead-free double perovskites density functional theory Cs_(2)B'B"Br_(6) STABILITY electronic properties optical property STABILITY
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Reconstructing Equation of State for Dark Energy in Double Complex Symmetric Gravitational Theory
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作者 SHAO Ying GUI Yuan-Xing WANG Wei 《Communications in Theoretical Physics》 SCIE CAS CSCD 2007年第6期1148-1152,共5页
We propose to study the accelerating expansion of the universe in the double complex symmetric gravitational theory (DCSGT). The universe we live in is taken as the real part of the whole spacetime MC^4(J), which ... We propose to study the accelerating expansion of the universe in the double complex symmetric gravitational theory (DCSGT). The universe we live in is taken as the real part of the whole spacetime MC^4(J), which is double complex. By introducing the spatially flat FRW metric, not only the double Friedmann equations but also the two constraint conditions py = 0 and J^2 = 1 are obtained. Farthermore, using parametric DL(z) ansatz, we reconstruct the ω/(z) and V(Ф) for dark energy from real observational data. We find that in the two cases of J = i, pJ = 0, and J = ε, pJ≠0, the corresponding equations of state ω'(z) remain close to -1 at present (z = 0) and change from below -1 to above -1. The results illustrate that the whole spacetime, i.e. the double complex spacetime MC^4(J), may be either ordinary complex (J = i, pJ = 0) or hyperbolic complex (J = ε, pJ≠ 0). And the fate of the universe would be Big Rip in the future. 展开更多
关键词 double complex symmetric gravitational theory equation of state dark energy
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Innovative Teaching Research on Literary Theory and Criticism
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作者 HOU Xia 《Sino-US English Teaching》 2024年第7期309-313,共5页
As a core compulsory course for English majors majoring in teacher education,Literary Theory and Criticism plays an important role in enhancing text understanding,cultivating critical thinking,and shaping correct valu... As a core compulsory course for English majors majoring in teacher education,Literary Theory and Criticism plays an important role in enhancing text understanding,cultivating critical thinking,and shaping correct values in the future development of students.Influenced by traditional teaching ideas,students have many difficulties when learning this course,such as insufficient theoretical understanding,inadequate ability improvement,and not enough investment in course learning.In response to the above issues,this course focuses closely on the fundamental task of“cultivating virtue and nurturing people”,relying on modern information technology and introducing research methods of digital humanities.This course uses“7C”teaching mode under the“three-level integration”,in which“teaching”and“education”are carried out synchronously,and“teacher”and“student”are developed together,in order to greatly enhance students’learning participation and course satisfaction. 展开更多
关键词 literary theory and criticism double helix 7C teaching mode three-level integration participation rate satisfaction level
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A General Method in the Synthesis of Ternary Double Pass-Transistor Circuits 被引量:2
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作者 杭国强 《Journal of Semiconductors》 EI CAS CSCD 北大核心 2006年第9期1566-1571,共6页
A general method for designing ternary circuits using double pass-transistor logic is investigated. The logical relation of each MOS transistor is formulated by using the transmission operation in order to make effect... A general method for designing ternary circuits using double pass-transistor logic is investigated. The logical relation of each MOS transistor is formulated by using the transmission operation in order to make effective and practical use of the circuits. A way to generate ternary complementary and dual circuits by applying the complementarity and duality principles is presented. This new static ternary double pass-transistor logic scheme has some favorable properties:the use of standard CMOS process without any modification of the thresholds, a perfectly symmetrical structure,a full logic swing, the maximum possible noise margins, a less complex structure, and no static power consumption. HSPICE simulations using TSMC 0.25μm CMOS technology and a 3V power supply demonstrate the effectiveness of the proposed design. 展开更多
关键词 switching circuit theory multiple-valued logic logic synthesis double pass-transistor logic
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Research on Motion Performance of the Mobile Double-Causeway Pier System 被引量:4
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作者 余建星 田佳 +5 位作者 徐金利 张翼飞 杨晓蓉 谭振东 董文斌 杜尊峰 《China Ocean Engineering》 SCIE EI 2008年第2期267-276,共10页
Mobile offshore double-causeway pier system, a type of seashore unloading equipment, consists of two groups of multiple connected semi-submersible modules. This structure has wide application because most of the middl... Mobile offshore double-causeway pier system, a type of seashore unloading equipment, consists of two groups of multiple connected semi-submersible modules. This structure has wide application because most of the middle or mini type of vessels and ships can be moored to it. Based on the analysis of computational methods of multi-body motion response, a hydrodynamic model is set up and the three-dimensional potential theory in finite depth is adopted to calculate the three-dimensional motion response of this system. The double P-M spectrum is used to analyze the motion response in irregular waves. Different wave directions are specially taken into consideration, due to their various effects to the motion response. Furthermore, the calculated result is compared with that of the experiment, and it is proved that sway, heave, pitch and yaw motion are greatly constrained by mooring system. The comparison also indicates that the model can forecast the motion performance of the target, and that the calculated result can also be used as reference in connector and mooring system design. 展开更多
关键词 offshore mobile pier system multi-floating body potential theory double P-M spectrum hydrodynamic analysis
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Nonsequential double ionization of nonaligned diatomic molecules N_2 and O_2 被引量:2
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作者 贾欣燕 樊代和 +1 位作者 李卫东 陈京 《Chinese Physics B》 SCIE EI CAS CSCD 2013年第1期214-217,共4页
Nonsequential double ionization (NSDI) processes of nonaligned diatomic molecules N2 and O2 are studied using the S-matrix theory. Our results show that the NSDI process significantly depends on the molecular symmet... Nonsequential double ionization (NSDI) processes of nonaligned diatomic molecules N2 and O2 are studied using the S-matrix theory. Our results show that the NSDI process significantly depends on the molecular symmetry and structure. The ratio of NSDI rate to single ionization rate as a function of the field intensity is obtained. It is found that N2 behaves closely with its companion atom Ar in the ratios over the entire intensity range, while O2 exhibits an obvious suppression effect, which is qualitatively consistent with the experiment. 展开更多
关键词 nonsequential double ionization nonaligned diatomic molecules S-matrix theory SUPPRESSION
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Mechanical analysis of double-layered circular graphene sheets as building material embedded in an elastic medium 被引量:1
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作者 WU Zheng-tian HU Fu-yuan +2 位作者 ZHANG Yang GAO Qing CHEN Zhen-ping 《Journal of Central South University》 SCIE EI CAS CSCD 2017年第11期2717-2724,共8页
Possessing the unique and highly valuable properties, graphene sheets(GSs) have attracted increasing attention including that from the building engineer due to the fact that Graphene can be utilized to reinforce concr... Possessing the unique and highly valuable properties, graphene sheets(GSs) have attracted increasing attention including that from the building engineer due to the fact that Graphene can be utilized to reinforce concrete and other building materials. In this work, the nonlocal elastic theory and classical plate theory(CLPT) are used to derive the governing equations. The element-free framework for analyzing the buckling behaviors of double layer circular graphene sheets(DLCGSs) relying on an elastic medium is proposed. Pasternak-type model is adopted to describe the elastic medium. Accordingly, the influences of boundary conditions, size of GSs and nonlocal parameters on the buckling behavior of DLCGSs are investigated. The results show that the OP buckling modes are only sensible to the van der Waals forces. 展开更多
关键词 NONLOCAL ELASTICITY theory double layer CIRCULAR graphene SHEETS (DLCGS) element-free method BUCKLING analysis Pasternak model
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Study of the Electrical Double Layer of a Spherical Micelle: Functional Theoretical Approach 被引量:1
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作者 Zheng Wu WANG Gan Zuo LI +2 位作者 Da Ren GUAN Xi Zhang YI An Jing LOU 《Chinese Chemical Letters》 SCIE CAS CSCD 2001年第7期645-646,共2页
By using the iterative method in functional theory, an analytic expression of the Poisson-Boltzmann equation (PB eq.), which describes the distribution of the potential of electrical double layer of a spherical micell... By using the iterative method in functional theory, an analytic expression of the Poisson-Boltzmann equation (PB eq.), which describes the distribution of the potential of electrical double layer of a spherical micelle, has been carried out under the general potential condition for the first time. The method also can give the radius, the surface potential, and the thickness of the layer. 展开更多
关键词 Functional analytic theory spherical micelle electrical double layer
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External Bifurcations of Double Heterodimensional Cycles with One Orbit Flip 被引量:1
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作者 Huimiao Dong Tiansi Zhang 《Applied Mathematics》 2021年第4期348-369,共22页
In this paper, external bifurcations of heterodimensional cycles connecting three saddle points with one orbit flip, in the shape of “∞”, are studied in three-dimensional vector field. We construct a poincaré ... In this paper, external bifurcations of heterodimensional cycles connecting three saddle points with one orbit flip, in the shape of “∞”, are studied in three-dimensional vector field. We construct a poincaré return map between returning points in a transverse section by establishing a locally active coordinate system in the tubular neighborhood of unperturbed double heterodimensional cycles, through which the bifurcation equations are obtained under different conditions. Near the double heterodimensional cycles, the authors prove the preservation of “∞”-shape double heterodimensional cycles and the existence of the second and third shape heterodimensional cycle and a large 1-heteroclinic cycle connecting with <em>P</em><sub>1</sub> and <em>P</em><sub>3</sub>. The coexistence of a 1-fold large 1-heteroclinic cycle and the “∞”-shape double heterodimensional cycles and the coexistence conditions are also given in the parameter space. 展开更多
关键词 double Heteroclinic Loops Orbit Flip Heteroclinic Bifurcation Bifurcation theory
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Domain of Euler Mean in the Space of Absolutely p-Summable Double Sequences with 0
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作者 Medine Yesilkayagil Feyzi Basar 《Analysis in Theory and Applications》 CSCD 2018年第3期241-252,共12页
In this study, as the domain of four dimensional Euler mean E(r,s) of orders r,sin the space L_p for 0 < p < 1, we examine the double sequence space ε_p^(r,s) and some properties of four dimensional Euler mean.... In this study, as the domain of four dimensional Euler mean E(r,s) of orders r,sin the space L_p for 0 < p < 1, we examine the double sequence space ε_p^(r,s) and some properties of four dimensional Euler mean. We determine the α-and β(bp)-duals of the space εp r,s, and characterize the classes(ε_p^(r,s):M_u),(ε_p^(r,s):C_(bp)) and(ε_p^(r,s):L_q) of four dimensional matrix transformations, where 1 ≤q < ∞. Finally, we shortly emphasize on the Euler spaces of single and double sequences, and note some further suggestions. 展开更多
关键词 Summability theory double sequences double series alpha- beta- and gammaduals matrix domain of 4-dimensional matrices matrix transformations
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Period-doubling bifurcation in two-stage power factor correction converters using the method of incremental harmonic balance and Floquet theory 被引量:4
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作者 Wang Fa-Qiang Zhang Hao Ma Xi-Kui 《Chinese Physics B》 SCIE EI CAS CSCD 2012年第2期153-162,共10页
In this paper, period-doubling bifurcation in a two-stage power factor correction converter is analyzed by using the method of incremental harmonic balance (IHB) and Floquet theory. A two-stage power factor correcti... In this paper, period-doubling bifurcation in a two-stage power factor correction converter is analyzed by using the method of incremental harmonic balance (IHB) and Floquet theory. A two-stage power factor correction converter typically employs a cascade configuration of a pre-regulator boost power factor correction converter with average current mode control to achieve a near unity power factor and a tightly regulated post-regulator DC-DC Buck converter with voltage feedback control to regulate the output voltage. Based on the assumption that the tightly regulated postregulator DC-DC Buck converter is represented as a constant power sink and some other assumptions, the simplified model of the two-stage power factor correction converter is derived and its approximate periodic solution is calculated by the method of IHB. And then, the stability of the system is investigated by using Floquet theory and the stable boundaries are presented on the selected parameter spaces. Finally, some experimental results are given to confirm the effectiveness of the theoretical analysis. 展开更多
关键词 two-stage power factor correction converter incremental harmonic balance Floquet theory period-doubling bifurcation
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DFT Studies on the Isomerization of Butene Double Bond Catalyzed by 1-Butyl-3-methyl-imidazolium in Ionic Liquid
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作者 李英霞 蒲敏 +3 位作者 陈标华 李会英 刘坤辉 王文兴 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2005年第5期601-607,494,共8页
The geometries of reactant, product and transition state of the title reaction have been optimized by using density functional theory (DFT) at the B3LYP/6-31G(d,p) and B3LYP/6- 311++G(d,p) levels. The variations of th... The geometries of reactant, product and transition state of the title reaction have been optimized by using density functional theory (DFT) at the B3LYP/6-31G(d,p) and B3LYP/6- 311++G(d,p) levels. The variations of the bond parameters in the course of reaction were analyzed. The zero point energy corrections were performed by vibrational analysis. The equilibrium states and the transition state were verified according to the number of virtue frequency of geometry. The intrinsic reaction coordinates (IRC) were calculated from the transition state. The calculated results show that the double bond rearrangement of butene catalyzed by 1-butyl-3-methyl-imidazolium cation is a one-step reaction. The forward energy barrier of isomerization from 1-butene to 2- butene is about 193 kJ·mol-1 and the reverse energy barrier about 209 kJ·mol-1 at the B3LYP/6- 31G(d,p) level, which means that the reaction is easy to proceed at or above room temperature. 展开更多
关键词 1-butyl-3-methyl-imidazolium ionic liquid BUTENE double bond isomerization density functional theory
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Influence of Coulomb force between two electrons on double ionization of He-like atoms
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作者 Peipei Liu Yongfang Li Jingtao Zhang 《Chinese Physics B》 SCIE EI CAS CSCD 2022年第1期235-240,共6页
In strong-field double ionization,two electrons are ionized by intense laser field.These two electrons move in the laser field and the state is described by a Coulomb-Volkov state,where the repulsive Coulomb state des... In strong-field double ionization,two electrons are ionized by intense laser field.These two electrons move in the laser field and the state is described by a Coulomb-Volkov state,where the repulsive Coulomb state describes the relative motion of the two electrons and the Volkov state describes the center-of-mass motion of the two electrons in the laser field.In the frame of scattering theory,we derive a simple analytical formula of the double ionization of He-like atoms.The effect of the Coulomb force between two electrons on the double ionization process is discussed.Numerical studies disclose that the Coulomb force enhances the ionization rate of high-energy electrons but suppresses the ionization rate of the lowest-energy electrons. 展开更多
关键词 double ionization Coulomb force Coulomb-Volkov state scattering theory
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