Search results for: coupling action

Authors: Yongyu Duo, Xiaogang Liu, Qingrui Yue

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The anchor plays a critical role in the utilization of the tensile strength of carbon fiber-reinforced polymer (CFRP) plate when it is applied for the prestressed retrofitted and cable structures. In this paper, the anchor behavior of planar clamping anchor (PCA) under different interface treatment forms and normal pressures was investigated by the uniaxial static tensile test. Two interface treatment forms were adopted, including pure friction and the coupling action of friction and bonding. The results indicated that the load-bearing capacity of PCA could be obviously improved by the coupling action of friction and bonding compared with the action of pure friction. Under the normal pressure of 11 MPa, 22 MPa, and 33 MPa, the load-bearing capacity of PCA was enhanced by 164.61%, 68.40%, and 52.78%, respectively, and the tensile strength of the CFRP plate was fully exploited when the normal pressure reached 44 MPa. In addition, the experimental coefficient of static friction between the galling CFRP plate and a sandblasted steel plate was in the range of 0.28-0.30, corresponding to various normal pressure. Moreover, the failure mode was determined by the interface treatment form and normal pressure. The research in this paper has important guiding significance to optimize the design of the mechanical clamping anchor, contributing to promoting the application of CFRP plate in reinforcement and cable structure.

Keywords: PCA, CFRP plate, interface treatment form, normal pressure, friction, coupling action

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Authors: Akash K. Walunj, Dipendu Bhunia, Samarth Gupta, Prabhat Gupta

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Coupled shear walls consist of two shear walls connected intermittently by beams along the height. The behavior of coupled shear walls is mainly governed by the coupling beams. The coupling beams are designed for ductile inelastic behavior in order to dissipate energy. The base of the shear walls may be designed for elastic or ductile inelastic behavior. The amount of energy dissipation depends on the yield moment capacity and plastic rotation capacity of the coupling beams. In this paper, an analytical model of coupling beam was developed to calculate the rotations and moment capacities of coupling beam with conventional reinforcement.

Keywords: design studies, computational model(s), case study/studies, modelling, coupling beam

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Authors: Jehad Al Dallal

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The design of the internal relationships among object-oriented class members (i.e., attributes and methods) and the external relationships among classes affects the overall quality of the object-oriented software. The degree of relatedness among class members is referred to as class cohesion and the degree to which a class is related to other classes is called class coupling. Well designed classes are expected to exhibit high cohesion and low coupling values. In this paper, using classes of three open-source Java systems, we empirically investigate the relation between class cohesion and coupling. In the empirical study, five lack-of-cohesion metrics and eight coupling metrics are considered. The empirical study results show that class cohesion and coupling internal quality attributes are inversely correlated. The strength of the correlation highly depends on the cohesion and coupling measurement approaches.

Keywords: class cohesion measure, class coupling measure, object-oriented class, software quality

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Authors: Jehad Al Dallal

Abstract:

Attributes and methods are the basic contents of an object-oriented class. The connectivity among these class members and the relationship between the class and other classes play an important role in determining the quality of an object-oriented system. Class cohesion evaluates the degree of relatedness of class attributes and methods, whereas class coupling refers to the degree to which a class is related to other classes. Researchers have proposed several class cohesion and class coupling measures. However, the correlation between class coupling and class cohesion measures have not been thoroughly studied. In this paper, using classes of three open-source Java systems, we empirically investigate the correlation between several measures of connectivity-based class cohesion and coupling. Four connectivity-based cohesion measures and eight coupling measures are considered in the empirical study. The empirical study results show that class connectivity-based cohesion and coupling internal quality attributes are inversely correlated. The strength of the correlation depends highly on the cohesion and coupling measurement approaches.

Keywords: object-oriented class, software quality, class cohesion measure, class coupling measure

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Authors: Samira Laidaoui, Mohammed Djermane, Nazihe Terfaya

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The fluid-structure coupling is a natural phenomenon which reflects the effects of two continuums: fluid and structure of different types in the reciprocal action on each other, involving knowledge of elasticity and fluid mechanics. The solution for such problems is based on the relations of continuum mechanics and is mostly solved with numerical methods. It is a computational challenge to solve such problems because of the complex geometries, intricate physics of fluids, and complicated fluid-structure interactions. The way in which the interaction between fluid and solid is described gives the largest opportunity for reducing the computational effort. In this paper, a problem of fluid structure interaction is investigated with two-way coupling method. The formulation Arbitrary Lagrangian-Eulerian (ALE) was used, by considering a dynamic grid, where the solid is described by a Lagrangian formulation and the fluid by a Eulerian formulation. The simulation was made on the ANSYS software.

Keywords: ALE, coupling, FEM, fluid-structure, interaction, one-way method, two-way method

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Authors: Kang Hyun Yi

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Wireless power transfer technologies are inductive coupling, magnetic resonance, and capacitive coupling methods, typically. Among them, the capacitive coupling wireless power transfer, also named Capacitive Coupling Wireless Power Transfer (CCWPT), has been researched to overcome the drawbacks of other approaches. The CCWPT has many advantages such as a simple structure, low standing power loss, reduced Electromagnetic Interference (EMI) and the ability to transfer power through metal barriers. In this paper, the CCWPT system with 6.78MHz class D inverter is proposed and analyzed. The proposed system is consisted of the 6.78MHz class D inverter with the LC low pass filter, the capacitor between a transmitter and a receiver and impedance transformers. The system is verified with a prototype for charging mobile devices.

Keywords: wireless power transfer, capacitive coupling power transfer, class D inverter, 6.78MHz

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Authors: Chanyuan Gu, Shouming Zhong

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Synchronization is a fundamental phenomenon that enables coherent behavior in networks as a result of interactions. The purpose of this research had been to investigate the problem of anti-phase synchronization for complex delayed dynamical networks with output coupling. The coupling configuration is general, with the coupling matrix not assumed to be symmetric or irreducible. The amount of the coupling variables between two connected nodes is flexible, the nodes in the drive and response systems need not to be identical and there is not any extra constraint on the coupling matrix. Some pinning controllers are designed to make the drive-response system achieve the anti-phase synchronization. For the convenience of description, we applied the matrix Kronecker product. Some new criteria are proposed based on the Lyapunov stability theory, linear matrix inequalities (LMI) and Schur complement. Lastly, some simulation examples are provided to illustrate the effectiveness of our proposed conditions.

Keywords: anti-phase synchronization, complex networks, output coupling, pinning control

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Authors: Vasileios Gerakis, Fontounasios Christos, Alkis Hatzopoulos

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A study of the impact of metal guard rings on the coupling between two square metal pads is presented. The structure is designed over a bulk silicon substrate with epitaxial layer, so the coupling through the substrate is also involved. A lightly doped profile is adopted and is simulated by means of an electromagnetic simulator for various pad distances and different metal layers, assuming a 65 nm bulk CMOS technology. The impact of various guard ring design (geometrical) parameters is examined. Furthermore, the increase of isolation (resulting in reduction of the noise coupling) between the pads by cutting the ring, or by using multiple rings, is also analyzed. S parameters are used to compare the various structures.

Keywords: guard rings, metal pad coupling, millimeter wave frequencies, substrate noise,

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Authors: JoonHo Lee, KyoJin An, JunSu Kim, Young-Chul Park

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In this study, the fluid flow characteristics and performance numerical study through CFD model of the Non-split quick coupling for flow control in hydraulic system equipment for the aerospace business group focused to predict. In this study, we considered turbulence models for the application of Computational Fluid Dynamics for the CFD model of the Non-split Quick Coupling for aerospace business. In addition to this, the adequacy of the CFD model were verified by comparing with standard value. Based on this analysis, accurate the fluid flow characteristics can be predicted. It is, therefore, the design of the fluid flow characteristic contribute the reliability for the Quick Coupling which is required in industries on the basis of research results.

Keywords: CFD, FEM, quick coupling, turbulence

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Authors: Prabhakar Sathujoda

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Vibration analysis of a misaligned rotor coupling bearing system has been carried out while decelerating through its critical speed. The finite element method (FEM) is used to model the rotor system and simulate flexural vibrations. A flexible coupling with a frictionless joint is considered in the present work. The continuous wavelet transform is used to extract the misalignment features from the simulated time response. Subcritical speeds at one-half, one-third, and one-fourth the critical speed have appeared in the wavelet transformed vibration response of a misaligned rotor coupling bearing system. These features are also verified through a parametric study.

Keywords: Continuous Wavelet Transform, Flexible Coupling, Rotor System, Sub Critical Speed

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Authors: Yazhou Zhou, Yong Huang, Guoqin Ge

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In the process of human social development, the coupling and coordinated development among the ecological environment(E), production(P), and living functions(L) is of great significance for sustainable development. This study uses an improved coupling coordination degree model (CCDM) to discover the coordination conflict between E and human settlement environment. The main work of this study is as follows: (1) It is found that in the process of urbanization development of Ya 'an city from 2014 to 2018, the degree of coupling (DOC) value between E, P, and L is high, but the coupling coordination degree (CCD) of the three is low, especially the DOC value of E and the other two has the biggest decline. (2) A more objective weight value is obtained, which can avoid the analysis error caused by subjective judgment weight value.

Keywords: ecological environment, coupling coordination degree, neural network, sustainable development

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Authors: Viktor Müller, Ulman Lindenberger

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Neurophysiological evidence suggests that the physiological states of the system are characterized by specific network structures and network topology dynamics, demonstrating a robust interplay between network topology and function. It is also evident that interpersonal action coordination or social interaction (e.g., playing music in duets or groups) requires strong intra- and interbrain synchronization resulting in a specific hyper brain network activity across two or more brains to support such coordination or interaction. Such complex hyper brain networks can be described as multiplex or multilayer networks that have a specific multidimensional or multilayer network organization characteristic for superordinate systems and their constituents. The aim of the study was to describe multilayer hyper brain networks and synchronization patterns of guitarists playing guitar in a quartet by using electroencephalography (EEG) hyper scanning (simultaneous EEG recording from multiple brains) and following time-frequency decomposition and multilayer network construction, where within-frequency coupling (WFC) represents communication within different layers, and cross-frequency coupling (CFC) depicts communication between these layers. Results indicate that communication or coupling dynamics, both within and between the layers across the brains of the guitarists, play an essential role in action coordination and are particularly enhanced during periods of high demands on musical coordination. Moreover, multilayer hyper brain network topology and dynamical structure of guitar sounds showed specific guitar-guitar, brain-brain, and guitar-brain causal associations, indicating multilevel dynamics with upward and downward causation, contributing to the superordinate system dynamics and hyper brain functioning. It is concluded that the neuronal dynamics during interpersonal interaction are brain-wide and frequency-specific with the fine-tuned balance between WFC and CFC and can best be described in terms of multilayer multi-brain networks with specific network topology and connectivity strengths. Further sophisticated research is needed to deepen our understanding of these highly interesting and complex phenomena.

Keywords: EEG hyper scanning, intra- and interbrain coupling, multilayer hyper brain networks, social interaction, within- and cross-frequency coupling

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Authors: Océane Grosset, Charles Pézerat, Jean-Hugh Thomas, Frédéric Ablitzer

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This paper presents a method to take into account the fluid-structure coupling into an inverse method, the Force Analysis Technique (FAT). The FAT method, also called RIFF method (Filtered Windowed Inverse Resolution), allows to identify the force distribution from local vibration field. In order to only identify the external force applied on a structure, it is necessary to quantify the fluid-structure coupling, especially in naval application, where the fluid is heavy. This method can be decomposed in two parts, the first one consists in identifying the fluid-structure coupling and the second one to introduced it in the FAT method to reconstruct the external force. Results of simulations on a plate coupled with a cavity filled with water are presented.

Keywords: aeroacoustics, fluid-structure coupling, inverse methods, naval, turbulent flow

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Authors: Oossama Tabbabi, Mondher Labidi, Fethi Choubani, J. David

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Modern wireless communication systems require compact design, low cost and simple structure antennas to insure reliability, agility, and high efficiency characteristics. This paper presents a microstrip antenna array designed for 8 GHz applications. To reduce the mutual coupling effects, a Z shape metamaterial structure was imprinted in the microstrip antenna array composed of two elements. Simulation results show the improvement of mutual coupling by adding Z shape metamaterial structure to the antenna substrate. The proposed structure reduces mutual coupling by 19 dB. The simulation has been performed by using HFSS simulator.

Keywords: antenna array, compact design, modern wireless communication, mutual coupling effects

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Authors: R. K. Apalowo, D. Chronopoulos, V. Thierry

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A wave finite element (WFE) and finite element (FE) based computational method is presented by which the dispersion properties as well as the wave interaction coefficients for one-dimensional structural system can be predicted. The structural system is discretized as a system comprising a number of waveguides connected by a coupling joint. Uniform nodes are ensured at the interfaces of the coupling element with each waveguide. Then, equilibrium and continuity conditions are enforced at the interfaces. Wave propagation properties of each waveguide are calculated using the WFE method and the coupling element is modelled using the FE method. The scattering of waves through the coupling element, on which damage is modelled, is determined by coupling the FE and WFE models. Furthermore, the central aim is to evaluate the effect of pressurization on the wave dispersion and scattering characteristics of the prestressed structural system compared to that which is not prestressed. Numerical case studies are exhibited for two waveguides coupled through a coupling joint.

Keywords: Finite Element, Prestressed Structures, Wave Finite Element, Wave Propagation Properties, Wave Scattering Coefficients.

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Authors: P. Prasannakumar, L. Myoung Young, G. Seung Kye, P. Sang Hun, S. Chul Gyu

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In this paper, we discussed the coupling medium in the optoacoustic imaging. The coupling medium is placed between the scanned object and the ultrasound transducers. Water with varying temperature was used as the coupling medium. The water temperature is gradually varied between 25 to 40 degrees. This heating process is taken with care in order to avoid the bubble formation. Rise in the photoacoustic signal is noted through an unfocused transducer with frequency of 2.25 MHz as the temperature increases. The temperature rise is monitored using a NTC thermistor and the values in degrees are calculated using an embedded evaluation kit. Also the temperature is transmitted to PC through a serial communication. All these processes are synchronized using a trigger signal from the laser source.

Keywords: embedded, optoacoustic, ultrasound , unfocused transducer

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Authors: N. Touj, M. Sauthier, L. Mansour, N. Hamdi

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The palladium NHC complexes are one of the most interesting and widely investigated complexes in different catalytic transformations, especially C–C bond. Thus, the use of N-heterocyclic carbenes associated with palladium has been reported as efficient catalysts for the carbonyl coupling under mild and varied conditions. Herein, we report the synthesis, characterization, and cytotoxic activities of two new families of benzimidazolium salts. Then we studied the use of this class of benzimidazolium salts as a ligand in the carbonylative cross-coupling of 2-bromopyridine with different boronic acids under CO atmosphere to form unsymmetrical arylpyridine ketones.

Keywords: NHC-Pd(II) catalysts, carbonylative Suzuki cross-coupling reaction, arylboronic acids, 2-bromopyridine, unsymmetrical arylpyridine ketones

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Authors: Sura Al-Khafaji, Phil Purnell

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Measurement of the ultrasonic pulse velocity (UPV) is an important tool in diagnostic examination of concrete. In this method piezoelectric transducers are normally held in direct contact with the concrete surface. The current study aims to test the hypothesis that a preferential coupling effect might exist i.e. that the speed of sound measured depends on the couplant used. In this study, different coupling media of varying acoustic impedance were placed between the transducers and concrete samples made with constant aggregate content but with different compressive strengths. The preliminary results show that using coupling materials (both solid and a range of liquid substances) has an effect on the pulse velocity measured in a given concrete. The effect varies depending on the material used. The UPV measurements with solid coupling were higher than these from the liquid coupling at all strength levels. The tests using couplants generally recorded lower UPV values than the conventional test, except when carbon fiber composite was used, which retuned higher values. Analysis of variances (ANOVA) was performed to confirm that there are statistically significant differences between the measurements recorded using a conventional system and a coupled system.

Keywords: compressive strength, coupling effect, statistical analysis, ultrasonic

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Authors: Hong Lu, Wei Fan, Yongquan Zhang, Junbo Zhang

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A cross coupling sliding synchronization control strategy is proposed for the dual-driving feed system. This technology will minimize the position error oscillation and achieve the precise synchronization performance in the high speed and high precision drive system, especially some high speed and high precision machine. Moreover, a cross coupling compensation matrix is provided to offset the mismatched disturbance and the disturbance observer is established to eliminate the chattering phenomenon. Performance comparisons of proposed dual-driving cross coupling sliding mode control (CCSMC), normal cross coupling control （CCC） strategy with PID control, and electronic virtual main shaft control (EVMSC) strategy with SMC control are investigated by simulation and a dual-driving control system; the results show the effectiveness of the proposed control scheme.

Keywords: cross coupling matrix, dual motors, synchronization control, sliding mode control

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Authors: Sevcan Ozturk

Abstract:

The aim of this paper is to analyze the twentieth-century Muslim philosopher Muhammad Iqbal’s philosophy of action in the light of the main issues of contemporary philosophy of action. Iqbal is one of the most celebrated and eminent figures of modern Islamic thought. However, a review of the works on Iqbal shows that most of the central concepts of his philosophy have not received enough attention. His notion of ‘action’ in its philosophical context is one of these concepts. One of the main characteristics of Iqbal’s approach is that he develops his discussion around the main themes of contemporary philosophy of action, which includes ontological and conceptual questions regarding the nature of human actions. He also discusses that action is the only way to develop human personality, and that the human being can only achieve immortality promised by Islam through his actions. Therefore, while presenting an approach that can be read in the light of contemporary philosophy of action, which has become one of the significant parts of modern philosophical discussions in the west particularly since the nineteenth century, he, at the same time, develops his own philosophy of action in the light of Islamic resources. Consequently, these two main characteristics of his discussion of the notion of action make his philosophy of action an important contribution to contemporary philosophy of action, a field that ignores the discussions of Muslim philosophers on action. Therefore, this paper aims at highlighting Iqbal’s contribution to the modern debate of action by analysing Iqbal’s notion of action in the light of the contemporary issues of philosophy of action. This will, first of all, include an examination of contemporary action theory. Although the main discussions of contemporary philosophy of action will provide the methodology of this study, the main paradigms of Iqbal’s approach to the notion of action will also be considered during the examination of the discussions of philosophy of action. Then, Iqbal’s own philosophy of action will be established in the light of the contemporary philosophy of action. It is hoped that this paper will cultivate a dialogue between Iqbal scholars and those working in the field of philosophy of action, and that it will be a contribution to the fields of Iqbal studies, philosophy of action, and intercultural philosophy.

Keywords: action, development of personality, Muhammad Iqbal, philosophy of action

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Authors: Sulaiman Gafar Muhamad

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A rapid spectrophotometric method for the micro-determination of phenylephrine-HCl (PHE) has been developed. The proposed method involves the coupling of phenylephrine-HCl with diazotized 2,4-dinitroaniline in alkaline medium at λmax 455 nm. Under the present optimum condition, Beer’s law was obeyed in the range of 1.0-20 μg/ml of PHE with molar absorptivity of 1.915 ×104 l. mol-1.cm-1, with a relative error of 0.015 and a relative standard deviation of 0.024%. The current method has been applied successfully to estimate phenylephrine-HCl in pharmaceutical preparations (nose drop and syrup).

Keywords: diazo-coupling, 2, 4-dinitroaniline, phenylephrine-HCl, spectrophotometry

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Authors: Niru Chowdhury, Subhankar Bedanta, Alexander Weber, Thomas Brueckel

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We show the effect of interlayer coupling on magnetization reversal in purely dipolar coupled magnetic multilayers. Longitudinal magneto-optic Kerr microscopy (LMOKE) has been performed on [Co(10nm)/Al2O3(t)/Co(10nm)] for various thicknesses of Al2O3(t). We will show that inter-layer coupling interactions lead to layer-by-layer reversal in the magnetic multilayers. Also transverse component of magnetization was observed for higher thickness of the spacer layer.

Keywords: Interlayer coupling, Magnetic domains, Magneto – Optic Kerr effect microscopy, Magnetization reversal, Magnetic thin film

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Authors: Thierry Ganomanana, Dominique Hervé, Solo Randriamahaleo

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Management of Malagasy renewable natural re-sources allows, in the case of forest, the mobilization of several actors with norms and/or territory. The interaction in this socio-ecosystem is represented by a graph of two different relationships in which most of action chains, from individual activities under the continuous of forest dynamic and discrete interventions by institutional, are also studied. The fuzzy set theory is adapted to graduate the elements of the set Illegal Activities in the space of sanction’s institution by his severity and in the space of degradation of forest by his extent.

Keywords: fuzzy set, graph, institution, renewable resource, system

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Authors: M. Soltan Rezaee, M. R. Ghazavi, A. Najafi, W.-H. Liao

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Generally, different rods in shaft systems can be misaligned based on the mechanical system usages. These rods can be linked together via U-coupling easily. The system is self-stimulated and may cause instabilities due to the inherent behavior of the coupling. In this study, each rod includes an elastic shaft with an angular stiffness and structural damping. Moreover, the mass of shafts is considered via attached solid disks. The impact of the system architecture and shaft mass on the instability of such mechanism are studied. Stability charts are plotted via a method based on Floquet theory. Eventually, the unstable points have been found and analyzed in detail. The results show that stabilizing the driveline is feasible by changing the system characteristics which include shaft mass and architecture.

Keywords: coupling, mechanical systems, oscillations, rotating shafts

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Authors: Li Li, Lei Wang, Chenglin Du, Mengxin Ren, Xinzheng Zhang, Wei Cai, Jingjun Xu

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Strong coupling between excitons of quantum dots and plasmons in nanocavites can be realized at room temperature due to the strong confinement of the plasmon fields, which offers building blocks for quantum information systems or ultralow-power switches and lasers. In this work, by using cathodoluminescence, ultrastrong coupling with Rabi splitting above 1 eV between breathing plasmons in Aluminum metal-insulator-metal (MIM) cavity and excited state of CdZnS/ZnS quantum dots was reported in near-UV spectrum. Analytic analysis and full-wave electromagnetic simulations provide the evidence for the strong coupling and confirm the hybridization of the QDs exciton and LSP breathing mode. This study opens the way for new emerging applications based on strongly coupled light-matter states all over the visible region down to ultra-violet frequencies.

Keywords: breathing mode, plasmonics, quantum dot, strong coupling, ultraviolet

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Authors: Alpana Tiwari, N. K. Gaur

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We have incorporated the translational rotational (TR) coupling effects in the framework of three body force shell model (TSM) to develop an extended TSM (ETSM). The dynamical matrix of ETSM has been applied to compute the phonon frequencies of orientationally disordered mixed crystal (ND4Br)x(KBr)1-x in (q00), (qq0) and (qqq) symmetry directions for compositions 0.10≤x≤0.50 at T=300K.These frequencies are plotted as a function of wave vector k. An unusual acoustic mode softening is found along symmetry directions (q00) and (qq0) as a result of translation-rotation coupling.

Keywords: orientational glass, phonons, TR-coupling, lattice dynamics

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Authors: Sreenesh Shashidharan, Umesh Gaikwad

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QI or 'Chee' which is an interface standard for inductive electrical power transfer over distances of up to 4 cm (1.6 inches). The Qi system comprises a power transmission pad and a compatible receiver in a portable device which is placed on top of the power transmission pad, which charges using the principle of electromagnetic induction. An alternating current is passed through the transmitter coil, generating a magnetic field. This, in turn, induces a voltage in the receiver coil; this can be used to power a mobile device or charge a battery. The efficiency of the power transfer depends on the coupling (k) between the inductors and their quality (Q) The coupling is determined by the distance between the inductors (z) and the relative size (D2 /D). The coupling is further determined by the shape of the coils and the angle between them. If the receiver coil is at a certain distance to the transmitter coil, only a fraction of the magnetic flux, which is generated by the transmitter coil, penetrates the receiver coil and contributes to the power transmission. The more flux reaches the receiver, the better the coils are coupled.

Keywords: inductive electric power, electromagnetic induction, magnetic flux, coupling

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Authors: Surjyakanta Rana, Sreekantha B. Jonnalagadda

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Synthesis of well distributed Pd nanoparticles (3 – 7 nm) on organo amine-functionalized graphene is reported, which demonstrated excellent catalytic activity towards Suzuki coupling reaction. The active material was characterized by X-ray diffraction (XRD), BET surface area, X-ray photoelectron spectra (XPS), Fourier-transfer infrared spectroscopy (FTIR), Raman spectra, Scanning electron microscope (SEM), Transmittance electron microscopy (TEM) analysis and HRTEM. FT-IR revealed that the organic amine functional group was successfully grafted onto the graphene oxide surface. The formation of palladium nanoparticles was confirmed by XPS, TEM and HRTEM techniques. The catalytic activity in the coupling reaction was superb with 100% conversion and 98 % yield and also activity remained almost unaltered up to six cycles. Typically, an extremely high turnover frequency of 185,078 h-1 is observed in the C-C Suzuki coupling reaction using organo di-amine functionalized graphene as catalyst.

Keywords: Di-amine, graphene, Pd nanoparticle, suzuki coupling

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Authors: Tobias Horstmann, Thomas Le Garrec, Daniel-Ciprian Mincu, Emmanuel Lévêque

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Despite the efficiency and low dissipation of the stream-collide formulation of the Lattice Boltzmann (LB) algorithm, which is nowadays implemented in many commercial LBM solvers, there are certain situations, e.g. mesh transition, in which a classical finite-volume or finite-difference formulation of the LB algorithm still bear advantages. In this paper, we present an algorithm that combines the node-based streaming of the distribution functions with a second-order finite volume discretization of the advection term of the BGK-LB equation on a uniform D2Q9 lattice. It is shown that such a coupling is possible for a multi-domain approach as long as the overlap, or buffer zone, between two domains, is achieved on at least 2Δx. This also implies that a direct coupling (without buffer zone) of a stream-collide and finite-volume LB algorithm on a single grid is not stable. The critical parameter in the coupling is the CFL number equal to 1 that is imposed by the stream-collide algorithm. Nevertheless, an explicit filtering step on the finite-volume domain can stabilize the solution. In a further investigation, we demonstrate how such a coupling can be used for mesh transition, resulting in an intrinsic conservation of mass over the interface.

Keywords: algorithm coupling, finite volume formulation, grid refinement, Lattice Boltzmann method

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Authors: Shasline Gedeon, Tiffany W. Ardley, Ying Wang, Nathan J. Gesmundo, Katarina A. Sarris, Ana L. Aguirre

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Drug discovery and delivery involve drug targeting, an approach that helps find a drug against a chosen target through high throughput screening and other methods by way of identifying the physical properties of the potential lead compound. Physical properties of potential drug candidates have been an imperative focus since the unveiling of Lipinski's Rule of 5 for oral drugs. Throughout a compound's journey from discovery, clinical phase trials, then becoming a classified drug on the market, the desirable properties are optimized while minimizing/eliminating toxicity and undesirable properties. In the pharmaceutical industry, the ability to generate molecules in parallel with maximum efficiency is a substantial factor achieved through sp²-sp² carbon coupling reactions, e.g., Suzuki Coupling reactions. These reaction types allow for the increase of aromatic fragments onto a compound. More recent literature has found benefits to decreasing aromaticity, calling for more sp³-sp² carbon coupling reactions instead. The objective of this project is to provide a comparison between various sp³-sp² carbon coupling methods and reaction conditions, collecting data on production of the desired product. There were four different coupling methods being tested amongst three cores and 4-5 installation groups per method; each method ran under three distinct reaction conditions. The tested methods include the Photoredox Decarboxylative Coupling, the Photoredox Potassium Alkyl Trifluoroborate (BF3K) Coupling, the Photoredox Cross-Electrophile (PCE) Coupling, and the Weix Cross-Electrophile (WCE) Coupling. The results concluded that the Decarboxylative method was very difficult in yielding product despite the several literature conditions chosen. The BF3K and PCE methods produced competitive results. Amongst the two Cross-Electrophile coupling methods, the Photoredox method surpassed the Weix method on numerous accounts. The results will be used to build future libraries.

Keywords: drug discovery, high throughput chemistry, photoredox chemistry, sp³-sp² carbon coupling methods

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