Search results for: Poisson-Boltzmann calculations

Authors: Leyla Safaie Kouchaksaraie

Abstract:

In this project electrical and optical properties of BaZrO3 have been accomplished through the full-potential linear augmented plane wave (FP-LAPW) by applying Wein2k software. In this study band structure, density of state, gap energy, refractive index and optical conduction have been studied. The results of calculations show that BaZrO3 is an insulator with an indirect gap in which 3.2 ev and studied refractive index equal 2.07. These results are in accordance with the ones obtained in experimental researches.

Keywords: Density Functional Theory (DFT), Full PotentialLinearized Augmented Plane Wave (Fp-LAPW), GeneralizedGradient Approximation (GGA), Linearized Augmented Plane Wave(LAPW), Local Density Approximation (LDA)

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Authors: M. H. Alhajeri, Jasem Alrajhi, Mohsen Alardhi, Saleh Alhajeri

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A numerical prediction of flow in a tube bank is reported. The flow regimes considered cover a wide range of Reynolds numbers, which range from 380 to 99000 and which are equivalent to a range of inlet velocities from very low (0.072 m/s) to very high (60 m/s). In this study, calculations were made using the standard k-e model with standard wall function. The drag coefficient, skin friction drag, pressure drag, and pressure distribution around a tube were investigated. As the velocity increased, the drag coefficient decreased until the velocity exceeded 45 m/s, after which it increased. Furthermore, the pressure drag and skin friction drag depend on the velocity.

Keywords: Numerical, Fluid, Flow, Turbine, Cooling, Blade.

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Authors: Ahmad Habibizad Navin, Mehdi Naghian Fesharaki, Mohamad Teshnelab, Ehsan Shahamatnia

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The anti-lock braking systems installed on vehicles for safe and effective braking, are high-order nonlinear and timevariant. Using fuzzy logic controllers increase efficiency of such systems, but impose a high computational complexity as well. The main concept introduced by this paper is reducing computational complexity of fuzzy controllers by deploying problem-solution data structure. Unlike conventional methods that are based on calculations, this approach is based on data oriented modeling.

Keywords: ABS, Fuzzy controller, PSDS, Time-Memory tradeoff, Data oriented modeling.

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Authors: Thanat Rungsirathana, Vorathit Rungsetthaphat, Shogo Azuma, Nobuhiro Harada

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This paper presents a 2-D hydrodynamic model of the ablated plasma when irradiating a 50 μm Al solid target with a single pulsed ion beam. The Lagrange method is used to solve the moving fluid for the ablated plasma production and formation mechanism. In the calculations, a 10-ns-single-pulsed of ion beam with a total energy density of 120 J/cm2, is used. The results show that the ablated plasma was formed after 2 ns of ion beam irradiation and it started to expand right after 4-6 ns. In addition, the 2-D model give a better understanding of pulsed ion beam-solid target ablated plasma production and expansion process clearer.

Keywords: Ablated plasma, pulse ion beam, thin foil solid target, two-dimensional model

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Authors: K. Mondal, S. Talapatra, M. Terrones, S. Pokhrel, C. Frizzel, B. Sumpter, V. Meunier, A. L. Elias

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Worldwide energy independence is reliant on the ability to leverage locally available resources for fuel production. Recently, syngas produced through gasification of carbonaceous materials provided a gateway to a host of processes for the production of various chemicals including transportation fuels. The basis of the production of gasoline and diesel-like fuels is the Fischer Tropsch Synthesis (FTS) process: A catalyzed chemical reaction that converts a mixture of carbon monoxide (CO) and hydrogen (H₂) into long chain hydrocarbons. Until now, it has been argued that only transition metal catalysts (usually Co or Fe) are active toward the CO hydrogenation and subsequent chain growth in the presence of hydrogen. In this paper, we demonstrate that carbon nanotube (CNT) surfaces are also capable of hydro-deoxygenating CO and producing long chain hydrocarbons similar to that obtained through the FTS but with orders of magnitude higher conversion efficiencies than the present state-of-the-art FTS catalysts. We have used advanced experimental tools such as XPS and microscopy techniques to characterize CNTs and identify C-O functional groups as the active sites for the enhanced catalytic activity. Furthermore, we have conducted quantum Density Functional Theory (DFT) calculations to confirm that C-O groups (inherent on CNT surfaces) could indeed be catalytically active towards reduction of CO with H₂, and capable of sustaining chain growth. The DFT calculations have shown that the kinetically and thermodynamically feasible route for CO insertion and hydro-deoxygenation are different from that on transition metal catalysts. Experiments on a continuous flow tubular reactor with various nearly metal-free CNTs have been carried out and the products have been analyzed. CNTs functionalized by various methods were evaluated under different conditions. Reactor tests revealed that the hydrogen pre-treatment reduced the activity of the catalysts to negligible levels. Without the pretreatment, the activity for CO conversion as found to be 7 µmol CO/g CNT/s. The O-functionalized samples showed very activities greater than 85 µmol CO/g CNT/s with nearly 100% conversion. Analyses show that CO hydro-deoxygenation occurred at the C-O/O-H functional groups. It was found that while the products were similar to FT products, differences in selectivities were observed which, in turn, was a result of a different catalytic mechanism. These findings now open a new paradigm for CNT-based hydrogenation catalysts and constitute a defining point for obtaining clean, earth abundant, alternative fuels through the use of efficient and renewable catalyst.

Keywords: CNT, CO hydro-deoxygenation, DFT, liquid fuels, XPS, XTL.

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Authors: D.J. Brink, N.G. van der Berg, L.C. Prinsloo, A. Botha

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In this work we study the reflection of circularly polarised light from a nano-structured biological material found in the exocuticle of scarabus beetles. This material is made of a stack of ultra-thin (~5 nm) uniaxial layers arranged in a left-handed helicoidal stack, which resonantly reflects circularly polarized light. A chirp in the layer thickness combined with a finite absorption coefficient produce a broad smooth reflectance spectrum. By comparing model calculations and electron microscopy with measured spectra we can explain our observations and quantify most relevant structural parameters.

Keywords: Chiral reflectors, circularly polarised light, helicoidal structures, nano photonics.

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Authors: Anatoly D. Pluzhnikov, Elena N. Pribludova, Alexander G. Ryndyk

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In conjunction with the problem of the target selection on a clutter background, the analysis of the scanning rate influence on the spatial-temporal signal structure, the generalized multivariate correlation function and the quality of the resolution with the increase pulse repetition frequency is made. The possibility of the object space-distance resolution, which is conditioned by the range-to-angle conversion with an increased scanning rate, is substantiated. The calculations for the real cylindrical array at high scanning rate are presented. The high scanning rate let to get the signal to noise improvement of the order of 10 dB for the space-time signal processing.

Keywords: Antenna pattern, array, signal processing, spatial resolution.

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Authors: Asadollah Boshra, Ahmad Seif, Mehran Aghaei

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A model of (4, 4) single-walled boron-nitride nanotube as a representative of armchair boron-nitride nanotubes studied. At first the structure optimization performed and then Nuclear Magnetic Resonance parameters (NMR) by Density Functional Theory (DFT) method at 11B and 15N nuclei calculated. Resulted parameters evaluation presents electrostatic environment heterogeneity along the nanotube and especially at the ends but the nuclei in a layer feel the same electrostatic environment. All of calculations carried out using Gaussian 98 Software package.

Keywords: Boron-nitride nanotube, Density Functional Theory, Nuclear Magnetic Resonance (NMR).

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Authors: Yohei Saika

Abstract:

On the basis of Bayesian inference using the maximizer of the posterior marginal estimate, we carry out phase unwrapping using multiple interferograms via generalized mean-field theory. Numerical calculations for a typical wave-front in remote sensing using the synthetic aperture radar interferometry, phase diagram in hyper-parameter space clarifies that the present method succeeds in phase unwrapping perfectly under the constraint of surface- consistency condition, if the interferograms are not corrupted by any noises. Also, we find that prior is useful for extending a phase in which phase unwrapping under the constraint of the surface-consistency condition. These results are quantitatively confirmed by the Monte Carlo simulation.

Keywords: Bayesian inference, generalized mean-field theory, phase unwrapping, statistical mechanics.

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Authors: Farshad Arvin, Shyamala Doraisamy

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This paper presents a new hardware interface using a microcontroller which processes audio music signals to standard MIDI data. A technique for processing music signals by extracting note parameters from music signals is described. An algorithm to convert the voice samples for real-time processing without complex calculations is proposed. A high frequency microcontroller as the main processor is deployed to execute the outlined algorithm. The MIDI data generated is transmitted using the EIA-232 protocol. The analyses of data generated show the feasibility of using microcontrollers for real-time MIDI generation hardware interface.

Keywords: Signal processing, MIDI, Microcontroller, EIA-232.

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Authors: R. Fazaeli, R. Eslami-Farsani, H. Targhagh

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Low density polyethylene (LDPE) nanocomposites with 3, 5 and 7 wt. % cobalt ferrite (CoFe2O4) nanopowder fabricated with extrusion mixing and followed up by hot press to reach compact samples. The transmission/reflection measurements were carried out with a network analyzer in the frequency range of 8-12 GHz. By increasing the percent of CoFe2O4 nanopowder, reflection loss (S11) increases, while transferring loss (S21) decreases. Reflectivity (R) calculations made using S11 and S21. Increase in percent of CoFe2O4 nanopowder up to 7 wt. % in composite leaded to higher reflectivity amount, and revealed that increasing the percent of CoFe2O4 nanopowder up to 7 wt. % leads to further microwave absorption in 8-12 GHz range.

Keywords: Nanocomposite, Cobalt Ferrite, Low Density Polyethylene, Microwave Absorption.

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Authors: Ondřej Nowak

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This paper presents an exploration into the structure of the corporate governance network and interlocking directorates in the Czech Republic. First a literature overview and a basic terminology of the network theory is presented. Further in the text, statistics and other calculations relevant to corporate governance networks are presented. For this purpose an empirical data set consisting of 2 906 joint stock companies in the Czech Republic was examined. Industries with the highest average number of interlocks per company were healthcare, and energy and utilities. There is no observable link between the financial performance of the company and the number of its interlocks. Also interlocks with financial companies are very rare.

Keywords: Corporate Governance, Interlocking Directorates, Network Theory, Czech Republic.

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Authors: Pedro M. A. Vitoriano, Tito. G. Amaral

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Automated Optical Inspection (AOI) Systems are commonly used on Printed Circuit Boards (PCB) manufacturing. The use of this technology has been proven as highly efficient for process improvements and quality achievements. The correct extraction of the component for posterior analysis is a critical step of the AOI process. Nowadays, the Pattern Matching Algorithm is commonly used, although this algorithm requires extensive calculations and is time consuming. This paper will present an improved algorithm for the component localization process, with the capability of implementation in a parallel execution system.

Keywords: AOI, automated optical inspection, SMD, surface mounting devices, pattern matching, parallel execution.

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Authors: Nima Es'haghi Gorji, Hossein Movla, Foozieh Sohrabi, Alireza Mottaghizadeh, Mohammad Houshmand, Hassan Babaei, Arash Nikniazi

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For a determined intermediate band position, the effects of electron filling factor and sunlight concentration on the active region thickness and efficiency of the quantum-dot intermediate band solar cell are calculated. For each value of electron filling factor, the maximum point of efficiency obtained and resulted in the optimum thickness of the cell under three different sunlight concentrations. We show the importance of filling factor as a parameter to be more considered. The photon recycling effect eliminated in all calculations.

Keywords: Intermediate band, Sunlight concentration, Efficiency limits, Electron filling factor

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Authors: A. Jomartov, K. Jomartova

Abstract:

One of the main and responsible units of Sulzer projectile loom is picking mechanism. It is specifically designed to accelerate projectile to speed of 25 m / s. Initial speed projectile of Sulzer projectile loom is independent of speed loom and determined the potential energy torsion rod. This paper investigates the dynamics picking mechanism of Sulzer projectile loom during its discharge. A result of calculation model, we obtain the law of motion lever of picking mechanism during its discharge. Construction of dynamic model the picking mechanism of Sulzer projectile loom on software complex SimulationX can make calculations for different thickness of torsion rods taking into account the backlashes in the connections, the dissipative forces and resistance forces

Keywords: Dynamics, loom, picking mechanism, projectile, SimulationX.

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Authors: Shuimiao Wan, Chao Yuan, Baoguang Tian

Abstract:

In statistics parameter theory, usually the parameter estimations have two kinds, one is the least-square estimation (LSE), and the other is the best linear unbiased estimation (BLUE). Due to the determining theorem of minimum variance unbiased estimator (MVUE), the parameter estimation of BLUE in linear model is most ideal. But since the calculations are complicated or the covariance is not given, people are hardly to get the solution. Therefore, people prefer to use LSE rather than BLUE. And this substitution will take some losses. To quantize the losses, many scholars have presented many kinds of different relative efficiencies in different views. For the linear weighted regression model, this paper discusses the relative efficiencies of LSE of β to BLUE of β. It also defines two new relative efficiencies and gives their lower bounds.

Keywords: Linear weighted regression, Relative efficiency, Lower bound, Parameter estimation.

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Authors: Zahra Ghiabaklou

Abstract:

This paper presents the climatic range calculations for comfort evaporative cooling for Tehran. In this study the minimum climatic conditions required to achieve an appropriate comfort zone will be presented. Physiologically uncomfortable conditions in arid climates are mainly caused by the extreme heat and dryness. Direct evaporative cooling adds moisture to the air stream until the air stream is close to saturation. The dry bulb temperature is reduced, while the wet bulb temperature stays the same. Evaporative cooling is economical, effective, environmentally friendly, and healthy. Comfort cooling by direct evaporative cooling (passive or fan forced) in the 35. 41 N (such as Tehran) latitude requires design wet-bulb temperature not over 25.4 C. Evaporative cooling outside this limit cannot achieve the required 26.7 ET, and is recommended for relief cooling only.

Keywords: Evaporative cooling, Comfort temperature, Climaticdesign, Comfort cooling

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Authors: V. V. Zozulya

Abstract:

New theory for functionally graded (FG) shell based on expansion of the equations of elasticity for functionally graded materials (GFMs) into Legendre polynomials series has been developed. Stress and strain tensors, vectors of displacements, traction and body forces have been expanded into Legendre polynomials series in a thickness coordinate. In the same way functions that describe functionally graded relations has been also expanded. Thereby all equations of elasticity including Hook-s law have been transformed to corresponding equations for Fourier coefficients. Then system of differential equations in term of displacements and boundary conditions for Fourier coefficients has been obtained. Cases of the first and second approximations have been considered in more details. For obtained boundary-value problems solution finite element (FE) has been used of Numerical calculations have been done with Comsol Multiphysics and Matlab.

Keywords: Shell, FEM, FGM, legendre polynomial.

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Authors: W. Paraguassu, S. Guerini, C. M. R. Remédios, P. T. C. Freire

Abstract:

High Pressure Raman scattering measurements of KDP:Mn were performed at room temperatures. The X-ray powder diffraction patterns taken at room temperature by Rietveld refinement showed that doped samples of KDP-Mn have the same tetragonal structure of a pure KDP crystal, but with a contraction of the crystalline cell. The behavior of the Raman spectra, in particular the emergence of a new modes at 330 cm-1, indicates that KDP:Mn undergoes a structural phase transition with onset at around 4 GP. First principle density-functional theory (DFT) calculations indicate that tetrahedral rotation with pressure is predominantly around the c crystalline direction. Theoretical results indicates that pressure induced tetrahedral rotations leads to change tetrahedral neighborhood, activating librations/bending modes observed for high pressure phase of KDP:Mn with stronger Raman activity.

Keywords: Dipotassium molybdate, High pressure, Raman scattering, Phase transition, ab initio

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Authors: A. Amar, O. Hemeda

Abstract:

A study of the structure of the nucleus with the analogy by solid-state physics has been developed. We have used binding energy to calculate R (a parameter that is proportional to the radius of the nucleus) for deuteron, alpha, and ⁸Be. The calculated parameter r calculated from solid state physics produces a probe for calculation the nuclear radii. ⁸Be has special attention as it is radioactive nucleus and the latest nucleus to be calculated from crystalline model approach. The distribution of nucleons inside the nucleus is taken to be tetrahedral for ¹⁶O. The model has failed to expect the radius of ⁹Be which is an impression about the modification should be done on the model at near future. A comparison between our calculations and those from literature has been made, and a good agreement has been obtained.

Keywords: The structure of the nucleus, binding energy, crystalline model approach, nuclear radii, tetrahedral for 16O.

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Authors: Abdul Halim Bhuiyan, M. A. Alim, Md. Nasir Uddin

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This paper is concerned with the effect of Hartmann number on the free convective flow in a square cavity with different positions of heated square block. The two-dimensional Physical and mathematical model have been developed, and mathematical model includes the system of governing mass, momentum and energy equations are solved by the finite element method. The calculations have been computed for Prandtl number Pr = 0.71, the Rayleigh number Ra = 1000 and the different values of Hartmann number. The results are illustrated with the streamlines, isotherms, velocity and temperature fields as well as local Nusselt number.

Keywords: Finite element method, free convection, Hartmann number, square cavity.

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Authors: C. Schneider, M. M. Seizmeir, T. Suchanek, M. Hutter-Mironovová, M. Bdiwi, M. Putz

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In this paper, a suitable measurement setup is presented to conduct force and pressure measurements for transient contact cases at the example of lathe machine tending. Empirical measurements were executed on a selected collaborative robot’s behavior regarding allowable operating speeds under consideration of sensor- and workpiece-specific factors. Comparisons between the theoretic calculations proposed in ISO/TS 15066 and the practical measurement results reveal a basis for future research. With the created database, preliminary risk assessment and economic assessment procedures of collaborative machine tending cells can be facilitated.

Keywords: biomechanical thresholds, collaborative robots, force and pressure measurements, machine tending, transient contact

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Authors: Marco Raciti Castelli, Stefano De Betta, Ernesto Benini

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A two-dimensional numerical simulation of the contribution of both inertial and aerodynamic forces on the blade loads of a Vertical-Axis Wind Turbine (VAWT) is presented. After describing the computational model and the relative validation procedure, a complete campaign of simulations - based on full RANS unsteady calculations - is proposed for a three-bladed rotor architecture characterized by a NACA 0021 airfoil. For each analyzed angular velocity, the combined effect of pressure and viscous forces acting on every rotor blade are compared to the corresponding centrifugal forces, due to the revolution of the turbine, thus achieving a preliminary estimation of the correlation between overall rotor efficiency and structural blade loads.

Keywords: CFD, VAWT, NACA 0021, aerodynamic forces, inertial loadings.

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Authors: J. B. V. Subrahmanyam, C. Radhakrishna

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This paper presents a simple three phase power flow method for solution of three-phase unbalanced radial distribution system (RDN) with voltage dependent loads. It solves a simple algebraic recursive expression of voltage magnitude, and all the data are stored in vector form. The algorithm uses basic principles of circuit theory and can be easily understood. Mutual coupling between the phases has been included in the mathematical model. The proposed algorithm has been tested with several unbalanced radial distribution networks and the results are presented in the article. 8- bus and IEEE 13 bus unbalanced radial distribution system results are in agreements with the literature and show that the proposed model is valid and reliable.

Keywords: radial distribution networks, load flow, circuitmodel, three-phase four-wire, unbalance.

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Authors: I. Razmi, N. Choupani

Abstract:

The incidence of mechanical fracture of an automobile piston rings prompted development of fracture analysis method on this case. The three rings (two compression rings and one oil ring) were smashed into several parts during the power-test (after manufacturing the engine) causing piston and liner to be damaged. The radial and oblique cracking happened on the failed piston rings. The aim of the fracture mechanics simulations presented in this paper was the calculation of particular effective fracture mechanics parameters, such as J-integrals and stress intensity factors. Crack propagation angles were calculated as well. Two-dimensional fracture analysis of the first compression ring has been developed in this paper using ABAQUS CAE6.5-1 software. Moreover, SEM fractography was developed on fracture surfaces and is discussed in this paper. Results of numerical calculations constitute the basis for further research on real object.

Keywords: Compression piston ring, Crack, Fracture mechanics, SEM fractography.

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Authors: R. A. Petre, S. E. Nichifor, A. Craifaleanu, I. Stroe

Abstract:

The relative motion of a robotic arm formed by homogeneous bars of different lengths and masses, hinged to each other is investigated. The first bar of the mechanism is articulated on a platform, considered initially fixed on the surface of the Earth, while for the second case the platform is considered to be in rotation with respect to the Earth. For both analyzed cases the motion equations are determined using the Lagrangian formalism, applied in its traditional form, valid with respect to an inertial reference system, conventionally considered as fixed. However, in the second case, a generalized form of the formalism valid with respect to a non-inertial reference frame will also be applied. The numerical calculations were performed using a MATLAB program.

Keywords: Lagrange equations, relative motion, inertial or non-inertial reference frame.

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Authors: Ş. Aksoy, A. Kurşun, E. Çetin, M. R. Haboğlu

Abstract:

In this study, thermo elastic stress analysis is  performed on a cylinder made of laminated isotropic materials under  thermomechanical loads. Laminated cylinders have many  applications such as aerospace, automotive and nuclear plant in the  industry. These cylinders generally performed under  thermomechanical loads. Stress and displacement distribution of the  laminated cylinders are determined using by analytical method both  thermal and mechanical loads. Based on the results, materials  combination plays an important role on the stresses distribution along  the radius. Variation of the stresses and displacements along the  radius are presented as graphs. Calculations program are prepared  using MATLAB® by authors.

 

Keywords: Isotropic materials, laminated cylinders, thermoelastic stress, thermomechanical load.

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Authors: Vicente F. P. Aleixo, Augusto C. F. Saraiva, Jordan Del Nero

Abstract:

The production of devices in nanoscale with specific molecular rectifying function is one of the most significant goals in state-of-art technology. In this work we show by ab initio quantum mechanics calculations coupled with non-equilibrium Green function, the design of an organic two-terminal device. These molecular structures have molecular source and drain with several bridge length (from five up to 11 double bonds). Our results are consistent with significant features as a molecular rectifier and can be raised up as: (a) it can be used as bi-directional symmetrical rectifier; (b) two devices integrated in one (FET with one operational region, and Thyristor thiristor); (c) Inherent stability due small intrinsic capacitance under forward/reverse bias. We utilize a scheme for the transport mechanism based on previous properties of ¤Ç bonds type that can be successfully utilized to construct organic nanodevices.

Keywords: ab initio, Carotenoid, Charge Transfer, Nanodevice

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Authors: L. Mahdavian, M. Raouf

Abstract:

Three dimensional nanostructure materials have attracted the attention of many researches because the possibility to apply them for near future devices in sensors, catalysis and energy related. Tin dioxide is the most used material for gas sensing because its three-dimensional nanostructures and properties are related to the large surface exposed to gas adsorption. We propose the use of branch SnO2 nanowhiskers in interaction with ethanol. All Sn atoms are symmetric. The total energy, potential energy and Kinetic energy calculated for interaction between SnO2 and ethanol in different distances and temperatures. The calculations achieved by methods of Langevin Dynamic and Mont Carlo simulation. The total energy increased with addition ethanol molecules and temperature so interactions between them are endothermic.

Keywords: Tin dioxide, nanowhisker, Ethanol, Langevin Dynamic and Mont Carlo Simulation.

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Authors: A. Amar, N. Burtebayev, Zh. K. Kerimkulov, M. K. Baktybayev, J. T. Burtebayeva, A. K. Morzabayev, S. K. Sakhiev, N. Saduyev, S. B. Sakuta

Abstract:

Elastic and inelastic scattering of α-particles by ⁹Be nuclei at different incident energies have been analyzed. Optical model parameters (OMPs) of α-particles elastic scattering by ⁹Be at different energies have been obtained. Coupled Reaction Channel (CRC) of elastic scattering, inelastic scattering and transfer reaction has been calculated using Fresco Code. The effect of involving CRC calculations on the analysis of differential cross section has been studied. The transfer reaction of (⁵He) in the reaction ⁹Be(α,⁹Be)α has been studied. The spectroscopic factor of ⁹Be≡α+⁵He has been extracted.

Keywords: Elastic scattering of α-particles, Optical model parameters, Coupled Reaction Channel, the transfer reaction of (5He), the spectroscopic factor of 9Be≡α+5He.

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