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FINITE RANGE SET WITH TRUNCATED MULTIPLICITY FOR MEROMORPHIC FUNCTIONS ON SOME COMPLEX DISC
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作者 WANG Yu-ting CAO Hong-zhe 《数学杂志》 2024年第5期383-396,共14页
In this paper,we consider the truncated multiplicity finite range set problem of meromorphic functions on some complex disc.By using the value distribution theory of meromorphic functions,we establish a second main th... In this paper,we consider the truncated multiplicity finite range set problem of meromorphic functions on some complex disc.By using the value distribution theory of meromorphic functions,we establish a second main theorem for meromorphic functions with finite growth index which share meromorphic functions(may not be small functions).As its application,we also extend the result of a finite range set with truncated multiplicity. 展开更多
关键词 meromorphic functions finite growth index complex disc finite range set trun-cated multiplicity
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On new classes of strongly Janowski type functions of complex order
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作者 Khalil Ahmad Khudija Bibi M.Sajjad Shabbir 《Applied Mathematics(A Journal of Chinese Universities)》 SCIE CSCD 2023年第1期89-99,共11页
We investigate some new subclasses of analytic functions of Janowski type of complex order.We also study inclusion properties,distortion theorems,coefficient bounds and radius of convexity of the functions.Moreover,an... We investigate some new subclasses of analytic functions of Janowski type of complex order.We also study inclusion properties,distortion theorems,coefficient bounds and radius of convexity of the functions.Moreover,analytic properties of these classes under certain integral operator are also discussed.Our findings are more comprehensive than the existing results in the literature. 展开更多
关键词 SUBORDINATION Janowski function starlike function convex function complex order
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Ultra-deep Removal of Metal Ions from Coal Tar by Complexation:Experimental Studies and Density Functional Theory Simulations
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作者 Wu Hao Wei Hongyuan Li Wangliang 《China Petroleum Processing & Petrochemical Technology》 SCIE CAS CSCD 2023年第3期127-135,共9页
As one of the important aspects of upgrading coal tar,the ultra-deep removal of metal ions via the complexation method was investigated by screening four complexing agents and performing density functional theory(DFT)... As one of the important aspects of upgrading coal tar,the ultra-deep removal of metal ions via the complexation method was investigated by screening four complexing agents and performing density functional theory(DFT)simulations.Analysis of the compositions and contents of the metallic compounds in the coal tar revealed that the main components were iron and calcium naphthenates.Direct filtration reduced the mechanical impurity content from 0.24%to 0.0752%,indicating that most of the large particles could be easily removed.Among the four complexing agents,namely,acetic acid,oxalic acid,citric acid,and ethylenediaminetetraacetic acid,oxalic acid exhibited the best demetallization performance.The DFT simulations suggested that the high performance of oxalic acid originated from its 1:1 coordination mode,rigid dicarboxyl structure,and greater binding energy. 展开更多
关键词 complexATION metallic compounds coal tar UPGRADING density functional theory
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BOUNDARY VALUE PROBLEMS OF CONJUGATE AND GENERALIZED K-HOLOMORPHIC FUNCTIONS IN C^(2)
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作者 Yanyan CUI Chaojun WANG +1 位作者 Yonghong XIE Yuying QIAO 《Acta Mathematica Scientia》 SCIE CSCD 2024年第5期1837-1852,共16页
In this paper,conjugate k-holomorphic functions and generalized k-holomorphic functions are defined in the two-dimensional complex space,and the corresponding Riemann boundary value problems and the inverse problems a... In this paper,conjugate k-holomorphic functions and generalized k-holomorphic functions are defined in the two-dimensional complex space,and the corresponding Riemann boundary value problems and the inverse problems are discussed on generalized bicylinders.By the characteristics of the corresponding functions and boundary properties of the Cauchy type singular integral operators with conjugate k-holomorphic kernels,the general solutions and special solutions of the corresponding boundary value problems are studied in a detailed fashion,and the integral expressions of the solutions are obtained. 展开更多
关键词 several complex variables k-holomorphic functions partial difference equations polyanalytic functions
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QUASIPERIODICITY OF TRANSCENDENTAL MEROMORPHIC FUNCTIONS
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作者 刘新玲 刘凯 +1 位作者 Risto KORHONEN Galina FILIPUK 《Acta Mathematica Scientia》 SCIE CSCD 2024年第1期161-172,共12页
This paper is devoted to considering the quasiperiodicity of complex differential polynomials,complex difference polynomials and complex delay-differential polynomials of certain types,and to studying the similarities... This paper is devoted to considering the quasiperiodicity of complex differential polynomials,complex difference polynomials and complex delay-differential polynomials of certain types,and to studying the similarities and differences of quasiperiodicity compared to the corresponding properties of periodicity. 展开更多
关键词 QUASIPERIODICITY meromorphic functions complex delay-differential polynomials Nevanlinna theory
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Target layer state estimation in multi-layer complex dynamical networks considering nonlinear node dynamics
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作者 吴亚勇 王欣伟 蒋国平 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第4期245-252,共8页
In many engineering networks, only a part of target state variables are required to be estimated.On the other hand,multi-layer complex network exists widely in practical situations.In this paper, the state estimation ... In many engineering networks, only a part of target state variables are required to be estimated.On the other hand,multi-layer complex network exists widely in practical situations.In this paper, the state estimation of target state variables in multi-layer complex dynamical networks with nonlinear node dynamics is studied.A suitable functional state observer is constructed with the limited measurement.The parameters of the designed functional observer are obtained from the algebraic method and the stability of the functional observer is proven by the Lyapunov theorem.Some necessary conditions that need to be satisfied for the design of the functional state observer are obtained.Different from previous studies, in the multi-layer complex dynamical network with nonlinear node dynamics, the proposed method can estimate the state of target variables on some layers directly instead of estimating all the individual states.Thus, it can greatly reduce the placement of observers and computational cost.Numerical simulations with the three-layer complex dynamical network composed of three-dimensional nonlinear dynamical nodes are developed to verify the effectiveness of the method. 展开更多
关键词 multi-layer complex dynamical network nonlinear node dynamics target state estimation functional state observer
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Nonlocality Distillation and Trivial Communication Complexity for High-Dimensional Systems
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作者 李艳 叶向军 陈景灵 《Chinese Physics Letters》 SCIE CAS CSCD 2016年第8期5-9,共5页
A nonlocality distillation protocol for arbitrary high-dimensional systems is proposed. We study the nonlocality distillation in the 2-input d-output bi-partite case. Firstly, we give the one-parameter nonlocal boxes ... A nonlocality distillation protocol for arbitrary high-dimensional systems is proposed. We study the nonlocality distillation in the 2-input d-output bi-partite case. Firstly, we give the one-parameter nonlocal boxes and their correlated distilling protocol. Then, we generalize the one-parameter nonlocality distillation protocol to the twoparameter case. Furthermore, we introduce a contracting protocol testifying that the 2-input d-output nonlocal boxes make communication complexity trivial. 展开更多
关键词 for on of IT in Nonlocality Distillation and Trivial Communication complexity for high-dimensional Systems IS
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High complex anal fistula managed by the modified transanal opening of the intersphincteric space via the inter-sphincteric approach:A case report
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作者 Ya-Qun Wang Yan Wang +2 位作者 Xiao-Feng Jia Qiao-Jing Yan Xue-Ping Zheng 《World Journal of Radiology》 2024年第10期552-560,共9页
BACKGROUND High complex anal fistulas are epithelialized tunnels,with the main fistula piercing above the deep external sphincter and the internal opening approaching the dentate line.Conventional surgical procedures ... BACKGROUND High complex anal fistulas are epithelialized tunnels,with the main fistula piercing above the deep external sphincter and the internal opening approaching the dentate line.Conventional surgical procedures for high complex anal fistulas remove most of the external sphincter and damage the anorectal ring.Postoperative loss of anal function can cause physical and mental damage.Transanal opening of the intersphincteric space(TROPIS)is an effective procedure that completely preserves the external anal sphincter.However,its clinical application is limited by challenges in the localization of the internal opening of a fistula and the high risk of complications.On the basis of our clinical experience,we modified the TROPIS procedure for the treatment of treating high complex anal fistulas.CASE SUMMARY A patient with a high complex anal fistula located above the anorectal ring underwent modified TROPIS,which involved sepsis drainage and identification of the internal opening in the intersphincteric space.The patient with the high complex anal fistula recovered well postoperatively,without any postoperative complications or anal dysfunction.Anal function returned to normal after 17 months of follow-up.CONCLUSION The modified TROPIS procedure is the most minimally invasive surgery for anal fistulas that minimally impairs anal function.It allows the complete removal of infected anal glands and reduces the risk of postoperative complications.Modified TROPIS via the intersphincteric approach is an alternative sphincter-preserving treatment for high complex anal fistulas. 展开更多
关键词 High complex anal fistula Inter-sphincteric infection Trans-anal opening of inter-sphincteric space PERIANAL Pelvic magnetic resonance imaging Anal function protection Case report
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A Comparative Analysis of Syntactic Complexity in Applied Linguistics Abstracts Written by Chinese Novice Writers and Native English Advanced Writers
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作者 Mingming Zhao Tianshuang Ge 《Open Journal of Applied Sciences》 2024年第1期1-26,共26页
The rhetorical structure of abstracts has been a widely discussed topic, as it can greatly enhance the abstract writing skills of second-language writers. This study aims to provide guidance on the syntactic features ... The rhetorical structure of abstracts has been a widely discussed topic, as it can greatly enhance the abstract writing skills of second-language writers. This study aims to provide guidance on the syntactic features that L2 learners can employ, as well as suggest which features they should focus on in English academic writing. To achieve this, all samples were analyzed for rhetorical moves using Hyland’s five-rhetorical move model. Additionally, all sentences were evaluated for syntactic complexity, considering measures such as global, clausal and phrasal complexity. The findings reveal that expert writers exhibit a more balanced use of syntactic complexity across moves, effectively fulfilling the rhetorical objectives of abstracts. On the other hand, MA students tend to rely excessively on embedded structures and dependent clauses in an attempt to increase complexity. The implications of these findings for academic writing research, pedagogy, and assessment are thoroughly discussed. 展开更多
关键词 Syntactic complexity Rhetorical functions Research Article Abstract L2 Academic Writing
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Regularized automatic frequency response function acquisition of a milling robot operating in a high-dimensional workspace
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作者 LUO WenLong TANG XiaoWei +5 位作者 MA Tao GUO QiuShuang XU YanYan YUAN Xing ZHANG Lei MAO XinYong 《Science China(Technological Sciences)》 SCIE EI CAS CSCD 2024年第6期1783-1797,共15页
Because robotic milling has become an important means for machining significant large parts,obtaining the structural frequency response function(FRF)of a milling robot is an important basis for machining process optim... Because robotic milling has become an important means for machining significant large parts,obtaining the structural frequency response function(FRF)of a milling robot is an important basis for machining process optimization.However,because of its articulated serial structure,a milling robot has an enormous number of operating postures,and its dynamics are affected by the motion state.To accurately obtain the FRF in the operating state of a milling robot,this paper proposes a method based on the structural modification concept.Unlike the traditional excitation method,the proposed method uses robot joint motion excitation instead of hammering excitation to realize automation.To address the problem of the lack of information brought by motion excitation,which leads to inaccurate FRF amplitudes,this paper derives the milling robot regularization theory based on the sensitivity of structural modification,establishes the modal regularization factor,and calibrates the FRF amplitude.Compared to the commonly used manual hammering experiments,the proposed method has high accuracy and reliability when the milling robot is in different postures.Because the measurement can be performed directly and automatically in the operation state,and the problem of inaccurate amplitudes is solved,the proposed method provides a basis for optimizing the machining posture of a milling robot and improving machining efficiency. 展开更多
关键词 milling robot structural dynamics frequency response function automatic identification modal regularization factor high-dimensional workspace
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Density Functional Theory Study on La Complex with Schiff-base as Building Block 被引量:6
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作者 XIA Shu-Wei XU Xiang SUN Ya-Li FAN Yu-Hua BI Cai-Feng ZHANG Dong-Mei YANG Li-Rong 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2006年第2期197-203,共7页
Quantum density functional theory (DFT) results are reported for the building block [LaL^1(NO3)] of La complex [LaL^1(NO3)]NO3·5H2O (L^1 = (CH3)2CHCH2CH(NCHC4H3O)COO^-). The structure was optimized an... Quantum density functional theory (DFT) results are reported for the building block [LaL^1(NO3)] of La complex [LaL^1(NO3)]NO3·5H2O (L^1 = (CH3)2CHCH2CH(NCHC4H3O)COO^-). The structure was optimized and the calculation results show that the lanthanum ion is coordinated by one nitrogen atom and three oxygen atoms of L^1 and two oxygen atoms of nitrate ion. The bond length of La-N is 0.2637 nm and the average length of La-O is 0.2526 nm, which are consistent with the literatures. In addition, the stabilities, electronic structural characteristics and IR spectra of the complex have been analyzed, which describe the coordination of lanthanum ion with other atoms in detail. 展开更多
关键词 RARE-EARTH SCHIFF-BASE lanthanum complex density functional theory
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Function of Rural Settlement Complex Ecosystem in Mountain Area:A Case Study of Raosi Village of Zuogong County,Tibet 被引量:4
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作者 LIU Shaoquan CHEN Guojie 《Wuhan University Journal of Natural Sciences》 EI CAS 2006年第4期945-950,共6页
Using energy analysis,the quantifying evaluation and study method on production, living and ecology functions and their sustainability of rural settlement ecosystem in mountain area is established with these energy in... Using energy analysis,the quantifying evaluation and study method on production, living and ecology functions and their sustainability of rural settlement ecosystem in mountain area is established with these energy index such as export of labor and products, export of water resource, internal energy reserve, energy consumption for human living, net energy of ecosystem function and net internal reserve. Taking rural settlement Raosi Village in Hengduan Mountains as a case study, and on the basis of the synthetic research into the ecological process of the complex ecosystem, the study shows that energy costs of production, human living and ecology functions are separately taking 1.36%, 13.59% and 85. 05% of the gross ecosystem functions, and the exertions of production and human living functions are close to a high-point state on the present using level of energy in the settlement. The study also shows that the most important function of a rural settlement in mountain area is its ecological rather productive function. 展开更多
关键词 mountain area rural settlement complex ecosystem ecosystem function energy analysis
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Chip-Based High-Dimensional Optical Neural Network 被引量:6
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作者 Xinyu Wang Peng Xie +1 位作者 Bohan Chen Xingcai Zhang 《Nano-Micro Letters》 SCIE EI CAS CSCD 2022年第12期570-578,共9页
Parallel multi-thread processing in advanced intelligent processors is the core to realize high-speed and high-capacity signal processing systems.Optical neural network(ONN)has the native advantages of high paralleliz... Parallel multi-thread processing in advanced intelligent processors is the core to realize high-speed and high-capacity signal processing systems.Optical neural network(ONN)has the native advantages of high parallelization,large bandwidth,and low power consumption to meet the demand of big data.Here,we demonstrate the dual-layer ONN with Mach-Zehnder interferometer(MZI)network and nonlinear layer,while the nonlinear activation function is achieved by optical-electronic signal conversion.Two frequency components from the microcomb source carrying digit datasets are simultaneously imposed and intelligently recognized through the ONN.We successfully achieve the digit classification of different frequency components by demultiplexing the output signal and testing power distribution.Efficient parallelization feasibility with wavelength division multiplexing is demonstrated in our high-dimensional ONN.This work provides a high-performance architecture for future parallel high-capacity optical analog computing. 展开更多
关键词 Integrated optics Optical neural network high-dimension Mach-Zehnder interferometer Nonlinear activation function Parallel high-capacity analog computing
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Performance study of a complex thermal barrier functional coating with an electro-spark deposited burn-resistant layer 被引量:2
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作者 Wang Ruijun Xu Tianyang +1 位作者 Ma Xiaobin Luo Zhiheng 《China Welding》 EI CAS 2019年第2期24-28,共5页
It is necessary to develop burn-resistant and thermal barrier complex functional coatings on the titanium alloys surface due to the poor high temperature performance for titanium materials and the problem of“titanium... It is necessary to develop burn-resistant and thermal barrier complex functional coatings on the titanium alloys surface due to the poor high temperature performance for titanium materials and the problem of“titanium fire”which is easily happened.MTU Aero Engines GmbH has developed a complex functional coating which has great performance of burn resistant and sealing,the coatings has already been applied on compressor blades and casing for aero-engines and showed great performance.In this study,the complex functional coating which is composed of an electro-spark deposited amorphous Ti40Zr25Ni3 burn-resistant layer and a high-energy plasma spraying prepared YSZ thermal barrier layer was prepared on titanium alloys surface.Then the heat insulation ability,burn resistant performance and the bonding strength were investigated.The experimental results showed that the interface between the coating and the matrix was typical metallurgical bonded,and the average bonding strength was 36.335 MPa;when the temperature of the flame on the one side of the specimen reached 600℃,the average insulated temperature of the coating samples was 70.67℃;when the flame temperature was 350℃,the titanium samples without the complex functional coatings were burned,while the samples with the coating showed great performance of burn resistant even when the temperature was 750℃.This indicates that the new functional coating has good heat-insulating and burn-resistant performance. 展开更多
关键词 complex functionAL coatings BURN resistance heat INSULATION
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SOME PROPERTIES OF HOLOMORPHIC CLIFFORDIAN FUNCTIONS IN COMPLEX CLIFFORD ANALYSIS 被引量:2
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作者 库敏 杜金元 王道顺 《Acta Mathematica Scientia》 SCIE CSCD 2010年第3期747-768,共22页
In this article, we mainly develop the foundation of a new function theory of several complex variables with values in a complex Clifford algebra defined on some subdomains of C^n+l, so-called complex holomorphic Cli... In this article, we mainly develop the foundation of a new function theory of several complex variables with values in a complex Clifford algebra defined on some subdomains of C^n+l, so-called complex holomorphic Cliffordian functions. We define the complex holomorphic Cliffordian functions, study polynomial and singular solutions of the equation D△^mf= 0, obtain the integral representation formula for the complex holo-morphic Cliffordian functions with values in a complex Clifford algebra defined on some submanifolds of C^n+1, deduce the Taylor expansion and the Laurent expansion for them and prove an invariance under an action of Lie group for them. 展开更多
关键词 complex Clifford algebra holomorphic Cliffordian functions Taylor expansion Laurent exnansion INVARIANCE
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Locking compression plate+T-type steel plate for postoperative weight bearing and functional recovery in complex tibial plateau fractures 被引量:6
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作者 Hai-Feng Li Tao Yu +2 位作者 Xing-Fei Zhu Hua Wang Ying-Qi Zhang 《World Journal of Clinical Cases》 SCIE 2022年第2期502-510,共9页
Complex tibial plateau fractures can seriously affect quality of life and physical and mental health of patients.The anatomical relationship between the proximal tibial bone and soft tissue is complex,resulting in dif... Complex tibial plateau fractures can seriously affect quality of life and physical and mental health of patients.The anatomical relationship between the proximal tibial bone and soft tissue is complex,resulting in different types of tibial plateau fractures.Violent trauma can lead to displaced fracture,serious soft tissue injury,and potentially,dislocation of the knee joint.Therefore,tibial plateau fractures are extremely unstable.AIM To assess the use of locking compression plate(LCP)+T-type steel plate for postoperative weight bearing and functional recovery of complex tibial plateau fractures.METHODS Ninety-seven patients with complex tibial plateau fractures who underwent surgery at our hospital were selected for retrospective study.Forty-nine patients had been treated with LCP+T-type steel plate limited internal fixation(study group),and 48 patients with bilateral ordinary steel plate support(control group).The operation process index,postoperative rehabilitation related index,Rasmussen score of the knee joint,tibial plateau varus angle(TPA),tibial plateau retroversion angle(PA),and surgical complications of the two groups were compared.RESULTS The operation time and intraoperative bone graft volume in the study group were lower than those in the control group(P<0.05).There were no significant differences in surgical bleeding,anterior external incision length,postoperative drainage,hospital stay duration,and fracture healing time between the groups(P>0.05).There was no significant difference in the TPA and PA angle between the groups immediately and 18 mo after surgery(P>0.05).At 12 mo after surgery,the Rasmussen scale score was higher in the study group than in the control group(P<0.05).There was no significant difference in the Rasmussen scale score at 18 mo after surgery,and the radiology score at 12 and 18 mo after surgery,between the two groups(P>0.05).The postoperative complication rate in the study group(3.77%)was lower than that in the control group(15.09%;P<0.05).CONCLUSION LCP+T-type steel plate internal fixation has advantages in terms of minimizing trauma and enabling early postoperative functional exercise,promoting functional recovery and lower limb weight-bearing,and reducing postoperative complications. 展开更多
关键词 Locking compression plate T-type steel plate complexITY Tibial plateau fracture functional recovery COMPLICATIONS
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Preparation and Characterization of Carboxyl Functionalized Fluorescent Mesoporous Silica Nanoparticles Containing 8-Hydroxyquinolinate Zinc Complexes 被引量:1
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作者 WANG Wanxia LIU Mingxing 《Journal of Wuhan University of Technology(Materials Science)》 SCIE EI CAS 2019年第4期973-978,共6页
Fluorescent mesoporous silica nanoparticles functionalized with carboxyl group(Znq-CMSCOOH) were successfully synthesized by in situ formation route of 8-hydroxyquinolinate zinc complexes in channels of mesoporous sil... Fluorescent mesoporous silica nanoparticles functionalized with carboxyl group(Znq-CMSCOOH) were successfully synthesized by in situ formation route of 8-hydroxyquinolinate zinc complexes in channels of mesoporous silica nanoparticles and post-grafting of carboxyl group on the surface. Moreover,the particle size and structural properties of Znq-CMS-COOH were characterized by transmission electron microscopy(TEM),field emission scanning electron microscopy(FE-SEM),dynamic light scattering(DLS),Fourier transform infrared spectroscopy(FT-IR),UV-vis spectrometer, fluorescence spectrometer and nitrogen adsorption-desorption measurements. The obtained results suggest that the Znq-CMS-COOH presents the uniform spherical shape with the mean diameter of about 85 nm and the obvious wormhole arrangement mesoporous. In addition, the Znq-CMS-COOH possesses green fluorescence with the emission peaks at 495 nm. So the Znq-CMS-COOH, which is beneficial to further modification and tracing, might be a great potential carrier for applying in drug delivery system in the future. 展开更多
关键词 MESOPOROUS silica nanoparticles 8-hydroxyquinolinate zinc complexES FLUORESCENT CARBOXYL functionALIZATION synthesis
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Adaptive function projective synchronization of uncertain complex dynamical networks with disturbance 被引量:1
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作者 王树国 郑松 《Chinese Physics B》 SCIE EI CAS CSCD 2013年第7期84-88,共5页
We investigate the problem of function projective synchronization (FPS) in drive–response dynamical networks with non-identical nodes. An adaptive controller is proposed for the FPS of complex dynamical networks wi... We investigate the problem of function projective synchronization (FPS) in drive–response dynamical networks with non-identical nodes. An adaptive controller is proposed for the FPS of complex dynamical networks with uncertain parameters and disturbance. Not only are the unknown parameters of the networks estimated by the adaptive laws obtained from the Lyapunov stability theory and Taylor expansions, but the unknown bounded disturbances are also simultaneously conquered by the proposed control. Finally, a numerical simulation is provided to illustrate the feasibility and effectiveness of the obtained result. 展开更多
关键词 complex networks function projective synchronization disturbance adaptive control
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Modified Function Projective Synchronization of Complex Networks with Multiple Proportional Delays 被引量:1
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作者 Xiuliang Qiu Honghua Bin Licai Chu 《Applied Mathematics》 2017年第4期537-549,共13页
This paper deals with the modified function projective synchronization problem for general complex networks with multiple proportional delays. With the existence of multiple proportional delays, an effective hybrid fe... This paper deals with the modified function projective synchronization problem for general complex networks with multiple proportional delays. With the existence of multiple proportional delays, an effective hybrid feedback control is designed to attain modified function projective synchronization of networks. Numerical example is provided to show the effectiveness of our result. 展开更多
关键词 complex Networks Modified function PROJECTIVE SYNCHRONIZATION Proportional DELAYS Hybrid FEEDBACK Control
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Density Functional Studies on Isonicotinato Lead(II) Complex [Pb(C_5H_4NCOO)_2] 被引量:1
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作者 ZHAO Pu-Su JIAN Fang-Fang +1 位作者 LI Chun-Lei ZHENG Jian 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2006年第6期657-662,共6页
The title compound of isonicotinato lead(Ⅱ) [Pb(C5H4NCOO)2] has been optimized at B3LYP/LANL2DZ level of theory and calculated results show that the lead(Ⅱ) ion adopts 4-coordinate geometry. Atomic charge dist... The title compound of isonicotinato lead(Ⅱ) [Pb(C5H4NCOO)2] has been optimized at B3LYP/LANL2DZ level of theory and calculated results show that the lead(Ⅱ) ion adopts 4-coordinate geometry. Atomic charge distributions indicate that during forming the title compound, each isonicotinic acid ion transfers -0.452 e to lead(Ⅱ) ion. The electronic spectra calculations show that there exist two absorption bands and the electronic transitions are mainly derived from the contribution of intraligand π→π^* transition and ligand-to-metal charge transfer (LMCT) transition. The thermodynamic properties of the title compound at different temperatures have been calculated and corresponding relations between property and temperature have also been obtained. The calculation of the second order optical nonlinearity was carried out, and the molecular hyperpolarizability was 3.62365^*10^-30 esu. 展开更多
关键词 isonicotinato lead(Ⅱ) complex density functional theory electronic spectra thermal property analysis the second order optical nonlinearity
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