Search results for: coupling model

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: Zekun Lin, Xun Li

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Silicon photonics has gained much interest and extensive research for a promising aspect for fabricating compact, high-speed and low-cost photonic devices compatible with complementary metal-oxide-semiconductor (CMOS) process. Despite the remarkable progress made on the development of silicon photonics, high-performance, cost-effective, and reliable silicon laser sources are still missing. In this work, we present a 1550 nm III-V/silicon laser design with stable single-mode lasing property and robust and high-efficiency vertical coupling. The InP cavity consists of two uniform Bragg grating sections at sides for mode selection and feedback, as well as a central second-order grating for surface emission. A grating coupler is etched on the SOI waveguide by which the light coupling between the parallel III-V and SOI is reached vertically rather than by evanescent wave coupling. Laser characteristic is simulated and optimized by the traveling-wave model (TWM) and a Green’s function analysis as well as a 2D finite difference time domain (FDTD) method for the coupling process. The simulation results show that single-mode lasing with SMSR better than 48dB is achievable, and the threshold current is less than 15mA with a slope efficiency of around 0.13W/A. The coupling efficiency is larger than 42% and possesses a high tolerance with less than 10% reduction for 10 um horizontal or 15 um vertical dislocation. The design can be realized by standard flip-chip bonding techniques without co-fabrication of III-V and silicon or precise alignment.

Keywords: III-V/silicon integration, silicon photonics, single mode laser, vertical coupling

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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: Suraka Bhattacharjee, Ranjan Chaudhury

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The interaction between the charge degrees of freedom for itinerant antiferromagnets is investigated in terms of generalized charge stiffness constant corresponding to nearest neighbour t-J model and t1-t2-t3-J model. The low dimensional hole doped antiferromagnets are the well known systems that can be described by the t-J-like models. Accordingly, we have used these models to investigate the fermionic pairing possibilities and the coupling between the itinerant charge degrees of freedom. A detailed comparison between spin and charge couplings highlights that the charge and spin couplings show very similar behaviour in the over-doped region, whereas, they show completely different trends in the lower doping regimes. Moreover, a qualitative equivalence between generalized charge stiffness and effective Coulomb interaction is also established based on the comparisons with other theoretical and experimental results. Thus it is obvious that the enhanced possibility of fermionic pairing is inherent in the reduction of Coulomb repulsion with increase in doping concentration. However, the increased possibility can not give rise to pairing without the presence of any other pair producing mechanism outside the t-J model. Therefore, one can conclude that the t-J-like models themselves solely are not capable of producing conventional momentum-based superconducting pairing on their own.

Keywords: generalized charge stiffness constant, charge coupling, effective Coulomb interaction, t-J-like models, momentum-space pairing

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Authors: Shengbiao Wu, Weihua Cao, Min Wu, Can Liu

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This paper presents an intelligent tuning method of microwave filter based on complex neural network and improved space mapping. The tuning process consists of two stages: the initial tuning and the fine tuning. At the beginning of the tuning, the return loss of the filter is transferred to the passband via the error of phase. During the fine tuning, the phase shift caused by the transmission line and the higher order mode is removed by the curve fitting. Then, an Cauchy method based on the admittance parameter (Y-parameter) is used to extract the coupling matrix. The influence of the resonant cavity loss is eliminated during the parameter extraction process. By using processed data pairs (the amount of screw variation and the variation of the coupling matrix), a tuning model is established by the complex neural network. In view of the improved space mapping algorithm, the mapping relationship between the actual model and the ideal model is established, and the amplitude and direction of the tuning is constantly updated. Finally, the tuning experiment of the eight order coaxial cavity filter shows that the proposed method has a good effect in tuning time and tuning precision.

Keywords: microwave filter, scattering parameter, coupling matrix, intelligent tuning

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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: 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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Authors: Purnomo Yustianto, Robin Doss, Novianto B. Kurniawan Suhardi

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Since its inception, the design activities of Service Oriented Architecture (SOA) has been guided with aspects from the Service Design Principles (SDP), such as cohesion, granularity, loose coupling, discoverability, and autonomy, etc. The goal of this paper is two folds. The first is to examine the position of SDP within the context of software quality, and the second is to reframe the aspects of SDP into a more concise terms and relations. This paper is divided into four parts, in which after the introduction, a review on related software quality is provided to determine the quality context of SDP. The third part reviews the original SDP and offers a relation model among the SDP aspects. The fourth part explores the design quality metrics available for SOA and proposes a relationship representing the design quality. Among the aspects of design principles, the cohesion and coupling aspect is determined to be the two important aspects for achieving reusability of a service.

Keywords: SOA, software quality, service design principle, reusability, cohesion, coupling

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Authors: Justin Zhengjie Tan, Yang Zhao

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Adiabatic Rapid Passage, a popular method of achieving population inversion, is studied in a Rabi dimer model in the presence of noise which acts as a dissipative environment. The integration of the multi-Davydov D2 Ansatz into the time-dependent variational framework enables us to model the intricate quantum system accurately. By influencing the system with a driving field strength resonant with the energy spacing, the probability of adiabatic rapid passage, which is modelled after the Landau Zener model, can be derived along with several other observables, such as the photon population. The effects of a dissipative environment can be reproduced by coupling the system to a common phonon mode. By manipulating the strength and frequency of the driving field, along with the coupling strength of the phonon mode to the qubits, we are able to control the qubits and photon dynamics and subsequently increase the probability of Adiabatic Rapid Passage happening.

Keywords: quantum electrodynamics, adiabatic rapid passage, Landau-Zener transitions, dissipative environment

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Authors: Azadeh Jafari, Robert G. Owens

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In this study, a geometrical multiscale approach which means coupling together the 2-D Navier-Stokes equations, constitutive equations and 0-D lumped parameter models is investigated. A multiscale approach, suggest a natural way of coupling detailed local models (in the flow domain) with coarser models able to describe the dynamics over a large part or even the whole cardiovascular system at acceptable computational cost. In this study we introduce a new velocity correction scheme to decouple the velocity computation from the pressure one. To evaluate the capability of our new scheme, a comparison between the results obtained with Neumann outflow boundary conditions on the velocity and Dirichlet outflow boundary conditions on the pressure and those obtained using coupling with the lumped parameter model has been performed. Comprehensive studies have been done based on the sensitivity of numerical scheme to the initial conditions, elasticity and number of spectral modes. Improvement of the computational algorithm with stable convergence has been demonstrated for at least moderate Weissenberg number. We comment on mathematical properties of the reduced model, its limitations in yielding realistic and accurate numerical simulations, and its contribution to a better understanding of microvascular blood flow. We discuss the sophistication and reliability of multiscale models for computing correct boundary conditions at the outflow boundaries of a section of the cardiovascular system of interest. In this respect the geometrical multiscale approach can be regarded as a new method for solving a class of biofluids problems, whose application goes significantly beyond the one addressed in this work.

Keywords: geometrical multiscale models, haemorheology model, coupled 2-D navier-stokes 0-D lumped parameter modeling, computational fluid dynamics

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Authors: Young-Hun Ko, Seung-Jun Kim, Khaqan Baluch, Hyung- Sik Yang

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In this study, the polymer gel was used as coupling material in a blasting hole and its comparison was made with other coupling materials like sand, water, and air. Trazul lead block test and AUTODYN numerical analysis were conducted to analyze the effects of the coupling materials on the intensity of the explosion, as well as the verification tests were conducted by using concrete block test. The emulsion explosives were used in decoupling conditions, sand, water, and polymer gel were used as the coupling materials. The lead block test and the numerical analysis showed that the expansion of the blast hole in the lead block was similar to that of the water and gelatin and followed by sand and air conditions. The validation of concrete block test result showed the similar result as Trazul lead block test and the explosion strength was measured at 0.8 for polymer gel, 0.7 for sand, and 0.6 for no coupling material, in comparison to the full charge (1.0) case.

Keywords: Trazul lead block test, AUTODYN numerical analysis, coupling material, polymer gel, soil covering concrete block explosion test

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Authors: C. Rajalakshmi, Vibin Ipe Thomas

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Sonogashira coupling reactions are widely employed in the synthesis of molecules of biological and pharmaceutical importance. Copper catalyzed Sonogashira coupling reactions are gaining importance owing to the low cost and less toxicity of copper as compared to the palladium catalyst. In the present work, a detailed computational study has been carried out on the Sonogashira coupling reaction between aryl halides and terminal alkynes catalyzed by Copper (I) species with trans-1, 2 Diaminocyclohexane as ligand. All calculations are performed at Density Functional Theory (DFT) level, using the hybrid Becke3LYP functional. Cu and I atoms are described using an effective core potential (LANL2DZ) for the inner electrons and its associated double-ζ basis set for the outer electrons. For all other atoms, 6-311G+* basis set is used. We have identified that the active catalyst species is a neutral 3-coordinate trans-1,2 diaminocyclohexane ligated Cu (I) alkyne complex and found that the oxidative addition and reductive elimination occurs in a single step proceeding through one transition state. This is owing to the ease of reductive elimination involving coupling of Csp2-Csp carbon atoms and the less stable Cu (III) intermediate. This shows the mechanism of copper catalyzed Sonogashira coupling reactions are quite different from those catalyzed by palladium. To gain further insights into the mechanism, substrates containing various functional groups are considered in our study to traverse their effect on the feasibility of the reaction. We have also explored the effect of ligand on the catalytic cycle of the coupling reaction. The theoretical results obtained are in good agreement with the experimental observation. This shows the relevance of a combined theoretical and experimental approach for rationally improving the cross-coupling reaction mechanisms.

Keywords: copper catalysed, density functional theory, reaction mechanism, Sonogashira coupling

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Authors: Wenxue Xu

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Fluid resistance damper is an important damping element to attenuate vehicle vibration. It converts vibration energy into thermal energy dissipation through oil throttling. It is a typical fluid-solid-heat coupling problem. A complete three-dimensional flow-structure-thermal coupling dynamics simulation model of a gas-filled fluid-resistance damper was established. The flow-condition-based interpolation (FCBI) method and direct coupling calculation method, the unit's FCBI-C fluid numerical analysis method and iterative coupling calculation method are used to achieve the damper dynamic response of the piston rod under sinusoidal excitation; the air chamber inflation pressure, spring compression characteristics, constant flow passage cross-sectional area and oil parameters, etc. The system parameters, excitation frequency, and amplitude and other excitation parameters are analyzed and compared in detail for the effects of differential pressure characteristics, velocity characteristics, flow characteristics and dynamic response of valve opening, floating piston response and piston rod output force characteristics. Experiments were carried out on some simulation analysis conditions. The results show that the node-based FCBI (flow-condition-based interpolation) fluid numerical analysis method and direct coupling calculation method can better guarantee the conservation of flow field calculation, and the calculation step is larger, but the memory is also larger; if the chamber inflation pressure is too low, the damper will become cavitation. The inflation pressure will cause the speed characteristic hysteresis to increase, and the sealing requirements are too strict. The spring compression characteristics have a great influence on the damping characteristics of the damper, and reasonable damping characteristic needs to properly design the spring compression characteristics; the larger the cross-sectional area of the constant flow channel, the smaller the maximum output force, but the more stable when the valve plate is opening.

Keywords: damper, fluid-structure-thermal coupling, heat generation, heat transfer

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Authors: E. Kolvari, N. Koukabi, A. Sabet, A. Fakhraee, M. Ramezanpour

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A green and efficient method for oxidation of thiols to the corresponding disulfides is reported using free nano-iron oxide in the H2O2 and methanol as solvent at room tempereture. H2O2 is anoxidant for S-S coupling variety aromatic of thiols to corresponding disulfide in the presence of supported iron oxide as recoverable catalyst. This reaction is clean, fast, mild and easy work-up with no side reaction.

Keywords: thiol, disulfide, free nano-iron oxide, H2O2, oxidation, coupling

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Authors: K. D. Chandrasekhar, H. C. Wu, D. J. Hsieh, B. J. Song, J. -Y. Lin, J. L. Her, L. Z. Deng, M. Gooch, C. W. Chu, H. D. Yang

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Stress-mediated coupling of electrical and magnetic dipoles in a single phase multiferroic is rare. Pb₂MnO₄ belong to multi-piezo crystal class with the space group P⁻42₁

Keywords: multiferroic, multipiezo, Pb₂MnO₄, spin-flip

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Authors: Xiuguo Zhao, He Li, Alireza Yazdani, Xiaoning Zheng, Xinxi Xu

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Wound infected poses a serious threat to the surgery on the patient during the process of surgery. Understanding the bacteria-carrying particles (BCPs) transportation and deposition in the open surgical wound model play essential role in protecting wound against being infected. Therefore BCPs transportation and deposition in the surgical wound model were investigated using force-coupling method (FCM) based computational fluid dynamics. The BCPs deposition in the wound was strongly associated with BCPs diameter and concentration. The results showed that the rise on the BCPs deposition was increasing not only with the increase of BCPs diameters but also with the increase of the BCPs concentration. BCPs deposition morphology was impacted by the combination of size distribution, airflow patterns and model geometry. The deposition morphology exhibited the characteristic with BCPs deposition on the sidewall in wound model and no BCPs deposition on the bottom of the wound model mainly because the airflow movement in one direction from up to down and then side created by laminar system constructing airflow patterns and then made BCPs hard deposit in the bottom of the wound model due to wound geometry limit. It was also observed that inertial impact becomes a main mechanism of the BCPs deposition. This work may contribute to next study in BCPs deposition limit, as well as wound infected estimation in surgical-site infections.

Keywords: BCPs deposition, computational fluid dynamics, force-coupling method (FCM), numerical simulation, open surgical wound model

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Authors: Ming Su, Ziqiang Mu

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This paper proposes a synthesis method for nonuniform linear antenna arrays that combine Gaussian process regression (GPR) and genetic algorithm (GA). In this method, the GPR model can be used to calculate the array radiation pattern in the presence of mutual coupling effects, and then the GA is used to optimize the excitations and locations of the elements so as to generate the desired radiation pattern. In this paper, taking a 9-element nonuniform linear array as an example and the desired radiation pattern corresponding to a Chebyshev distribution as the optimization objective, optimize the excitations and locations of the elements. Finally, the optimization results are verified by electromagnetic simulation software CST, which shows that the method is effective.

Keywords: nonuniform linear antenna arrays, GPR, GA, mutual coupling effects, active element pattern

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Authors: Carolin Anna Joy, Rohith K. R, Rehin Sulay, Parvathy Santhoshkumar, G.Anil Kumar, Vibin Ipe Thomas

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Ullmann coupling reactions are gaining great relevance owing to their contribution in the synthesis of biologically and pharmaceutically important compounds. Palladium and many other heavy metals have proven their excellent ability in coupling reaction, but the toxicity matters. The first-row transition metal also possess toxicity, except in the case of iron and manganese. The suitability of manganese as a catalyst is achieving great interest in oxidation, reduction, C-H activation, coupling reaction etc. In this presentation, we discuss the thermo chemistry of ligand free manganese catalyzed C-O coupling reaction between phenol and aryl halide for the synthesis of biaryl ethers using Density functional theory techniques. The mechanism involves an oxidative addition-reductive elimination step. The transition state for both the step had been studied and confirmed using Intrinsic Reaction Coordinate (IRC) calculation. The barrier height for the reaction had also been calculated from the rate determining step. The possibility of other mechanistic way had also been studied. To achieve further insight into the mechanism, substrate having various functional groups is considered in our study to direct their effect on the feasibility of the reaction.

Keywords: Density functional theory, Molecular Modeling, ligand free, biaryl ethers, Ullmann coupling

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Authors: Minna Theres James, Nirmal K Sebastian, Shoubhik Mandal, Pramita Mishra, R Ganesan, P S Anil Kumar

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We report the temperature-dependent evolution of Raman spectra of type-II Dirac semimetal (DSM) NiTe2 (001) in the form of bulk single crystal and a nanoflake (200 nm thick) for the first time. A physical model that can quantitatively explain the evolution of out of plane A1g and in-plane E1g Raman modes is used. The non-linear variation of peak positions of the Raman modes with temperature is explained by anharmonic three-phonon and four-phonon processes along with thermal expansion of the lattice. We also observe prominent effect of electron-phonon coupling from the variation of FWHM of the peaks with temperature, indicating the metallicity of the samples. Raman mode E1 1g corresponding to an in plane vibration disappears on decreasing the thickness from bulk to nanoflake.

Keywords: raman spectroscopy, type 2 dirac semimetal, nickel telluride, phonon-phonon coupling, electron phonon coupling, transition metal dichalcogonide

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Authors: Navneet Dabra, Jasbir S. HUndal

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Hetero-structured nano-composite thin film of Ba0.5Sr0.5TiO3/Bi0.9La0.1Fe0.9Mn0.1O3 (BST/BLFM) has been prepared by chemical solution deposition method with various BST to BLFM thickness ratios. These films have been deposited over on p-type Si (100) substrate. These samples exhibited low leakage current, large grain size and uniform distribution of particles. The maximum remanent polarization (Pr) was achieved in the heterostructures with thickness ratio of 2.65. The dielectric tenability, electric hysteresis (P-E), ME coupling coefficient, magnetic hysteresis (M-H), ferromagnetic exchange interaction and magnetoelectric measurements were carried out. Field Emission Scanning Electron Microscopy has been employed to investigate the surface morphology of these heterostructured nano-composite films.

Keywords: magnetoelectric, Schottky emission, interface coupling, dielectric tenability, electric hysteresis (P-E), ME coupling coefficient, magnetic hysteresis (M-H)

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Authors: Ming-Chu Yin, Ping-An Du

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The shielding ability of a shielding cavity is affected greatly by its resonances, which include resonance modes and frequencies. The equivalent circuit method and numerical method of transmission line matrix (TLM) are used to analyze the effect of aperture-cavity coupling on electromagnetic resonances of a cavity with an aperture in this paper. Both theoretical and numerical results show that the resonance modes of a shielding cavity with an aperture can be considered as the combination of cavity and aperture inherent resonance modes with resonance frequencies shifting, and the reason of this shift is aperture-cavity coupling. Because aperture sizes are important parameters to aperture-cavity coupling, variation rules of electromagnetic resonances of a shielding cavity with its aperture sizes are given, which will be useful for the design of shielding cavities.

Keywords: aperture-cavity coupling, equivalent circuit method, resonances, shielding equipment

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Authors: Suren Chilingaryan

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We study two models describing a single two-level system coupled to two boson field modes in either a parallel or orthogonal setup. Both models may be feasible for experimental realization through Raman adiabatic driving in cavity QED. We study their ground state configurations; that is, we find the quantum precursors of the corresponding semi-classical phase transitions. We found that the ground state configurations of both models present the same critical coupling as the quantum Rabi model. Around this critical coupling, the ground state goes from the so-called normal configuration with no excitation, the qubit in the ground state and the fields in the quantum vacuum state, to a ground state with excitations, the qubit in a superposition of ground and excited state, while the fields are not in the vacuum anymore, for the first model. The second model shows a more complex ground state configuration landscape where we find the normal configuration mentioned above, two single-mode configurations, where just one of the fields and the qubit are excited, and a dual-mode configuration, where both fields and the qubit are excited.

Keywords: quantum optics, quantum phase transition, cavity QED, circuit QED

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Authors: Kefale W. Yizengaw, Delele Worku Ayele, Jyh-Chiang Jiang

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The catalytic co-conversion of CO₂ and CH₄ to value-added compounds has become one of the promising approaches to addressing global climate change by having valuable fossil fuels. Thedirect co-conversion of CO₂ and CH₄ to value-added compounds is attractive but tremendously challenging because of both molecules' thermodynamic stability and kinetic inertness. In the present study, a single iridium atom doped and a single oxygen atom defect hematite (110)surface model catalyst, which can comprehend direct C–O coupling based on simultaneous activation of CO2 and CH4 was studied using density functional theory plus U (DFT + U)calculations. The presence of dual active sites on the Ir/Fe₂O₃(110)-OV surface catalyst enablesCO₂ activation on the Ir site and CH₄ activation at the defect site. The electron analysis for the theco-adsorption of CO₂ and CH₄ deals with the electron redistribution on the surface and clearly shows the synergistic effect for simultaneous CO₂ and CH₄ activation on Ir/α- Fe₂O₃(110)-OVsurface. The microkinetic analysis shows that the dissociation of CH4 to CH3 * and H* plays an excellent role in the C–O coupling. The coverage analysis for the intermediate products of the microkinetic simulation results indicates that C–O coupling is the reaction limiting step. Finally, after the CH₃O* intermediate product species is produced, the radical hydrogen species spontaneously diffuse to the CH3O* intermediate product to form methanol at around 490 [K]. The present work provides mechanistic and kinetic insights into the direct C–O coupling of CO₂and CH₄, which could help design more-efficient catalysts.

Keywords: co-conversion, C–O coupling, doping, oxygen vacancy, microkinetic

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Authors: Sun Zhe, Ruggero Micheletto

Abstract:

The research of neural network is very important for the development of advanced next generation intelligent devices and the medical treatment. The most important part of the neural network research is the learning. The process of learning in our brain is essentially several adjustment processes of connection strength between neurons. It is very difficult to figure out how this mechanism works in the complex network and how the connection strength influences brain functions. For this reason, we made a model with only two coupled neurons and studied the influence of connection strength between them. To emulate the neuronal activity of realistic neurons, we prefer to use the Izhikevich neuron model. This model can simulate the neuron variables accurately and it’s simplicity is very suitable to implement on computers. In this research, the parameter ρ is used to estimate the correlation coefficient between spike train of two coupling neurons.We think the results is very important for figuring out the mechanism between synchronization of coupling neurons and synaptic plasticity. The result also presented the importance of the spike frequency adaptation in complex systems.

Keywords: neural networks, noise, stochastic processes, coupled neurons, correlation coefficient, synchronization, pacemaker, synaptic plasticity

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