Search results for: Lattice Boltzmann Method

Authors: A. Benmakhlouf, A. Bentabet

Abstract:

In this paper, we investigated the athermal pressure behavior of the structural and elastic properties of scheelite BaWO4 phase up to 7 GPa using the ab initio pseudo-potential method. The calculated lattice parameters pressure relation have been compared with the experimental values and found to be in good agreement with these results. Moreover, we present for the first time the investigation of the elastic properties of this compound using the density functional perturbation theory (DFPT). It is shown that this phase is mechanically stable up to 7 GPa after analyzing the calculated elastic constants. Other relevant quantities such as bulk modulus, pressure derivative of bulk modulus, shear modulus; Young’s modulus, Poisson’s ratio, anisotropy factors, Debye temperature and sound velocity have been calculated. The obtained results, which are reported for the first time to the best of the author’s knowledge, can facilitate assessment of possible applications of the title material.

Keywords: Pseudo-potential method, pressure, structural and elastic properties, scheelite BaWO4 phase.

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Authors: Dhananjay C. Joshi, Jung-Hsin Lin

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Protein-protein interactions (PPI) play a crucial role in many biological processes such as cell signalling, transcription, translation, replication, signal transduction, and drug targeting, etc. Structural information about protein-protein interaction is essential for understanding the molecular mechanisms of these processes. Structures of protein-protein complexes are still difficult to obtain by biophysical methods such as NMR and X-ray crystallography, and therefore protein-protein docking computation is considered an important approach for understanding protein-protein interactions. However, reliable prediction of the protein-protein complexes is still under way. In the past decades, several grid-based docking algorithms based on the Katchalski-Katzir scoring scheme were developed, e.g., FTDock, ZDOCK, HADDOCK, RosettaDock, HEX, etc. However, the success rate of protein-protein docking prediction is still far from ideal. In this work, we first propose a more practical measure for evaluating the success of protein-protein docking predictions,the rate of first success (RFS), which is similar to the concept of mean first passage time (MFPT). Accordingly, we have assessed the ZDOCK bound and unbound benchmarks 2.0 and 3.0. We also createda new benchmark set for protein-protein docking predictions, in which the complexes have experimentally determined binding affinity data. We performed free energy calculation based on the solution of non-linear Poisson-Boltzmann equation (nlPBE) to improve the binding mode prediction. We used the well-studied thebarnase-barstarsystem to validate the parameters for free energy calculations. Besides,thenlPBE-based free energy calculations were conducted for the badly predicted cases by ZDOCK and ZRANK. We found that direct molecular mechanics energetics cannot be used to discriminate the native binding pose from the decoys.Our results indicate that nlPBE-based calculations appeared to be one of the promising approaches for improving the success rate of binding pose predictions.

Keywords: protein-protein docking, protein-protein interaction, molecular mechanics energetics, Poisson-Boltzmann calculations

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Authors: A. Amar

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A new model namely, the crystal model, has been modified to calculate radius and density distribution of light nuclei up to 8Be. The crystal model has been modified according to solid state physics which uses the analogy between nucleon distribution and atoms distribution in the crystal. The model has analytical analysis to calculate the radius where the density distribution of light nuclei has been obtained from the analogy of crystal lattice. The distribution of nucleons over crystal has been discussed in general form. The equation used to calculate binding energy was taken from the solid-state model of repulsive and attractive force. The numbers of the protons were taken to control repulsive force where the atomic number was responsible for the attractive force. The parameter has been calculated from the crystal model was found to be proportional to the radius of the nucleus. The density distribution of light nuclei was taken as a summation of two clusters distribution as in 6Li=alpha+deuteron configuration. A test has been done on the data obtained for radius and density distribution using double folding for d+6,7Li with M3Y nucleon-nucleon interaction. Good agreement has been obtained for both radius and density distribution of light nuclei. The model failed to calculate the radius of 9Be, so modifications should be done to overcome discrepancy.

Keywords: nuclear lattice, crystal model, light nuclei, nuclear density distributions

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Authors: Syed Bahari Ramadzan Syed Adnan, Nor Sabirin Mohamed, Norwati K.A

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In this study, Li4SiO4 powder was successfully synthesized via sol gel method followed by drying at 150oC. Lithium oxide, Li2O and silicon oxide, SiO2 were used as the starting materials with citric acid as the chelating agent. The obtained powder was then sintered at various temperatures. Crystallographic phase analysis, morphology and ionic conductivity were investigated systematically employing X-ray diffraction, Fourier Transform Infrared, Scanning Electron Microscopy and AC impedance spectroscopy. XRD result showed the formation of pure monoclinic Li4SiO4 crystal structure with lattice parameters a = 5.140 Å, b = 6.094 Å, c = 5.293 Å, β = 90o in the sample sintered at 750oC. This observation was confirmed by FTIR analysis. The bulk conductivity of this sample at room temperature was 3.35 × 10-6 S cm-1 and the highest bulk conductivity of 1.16 × 10-4 S cm-1 was obtained at 100°C. The results indicated that, the Li4SiO4 compound has potential to be used as host for LISICON structured solid electrolyte for low temperature application.

Keywords: Conductivity, LISICON, Li4SiO4, Solid electrolyte, Structure.

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Authors: E. Arsuaga Uriarte, F. Díaz Martín

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The SOM has several beneficial features which make it a useful method for data mining. One of the most important features is the ability to preserve the topology in the projection. There are several measures that can be used to quantify the goodness of the map in order to obtain the optimal projection, including the average quantization error and many topological errors. Many researches have studied how the topology preservation should be measured. One option consists of using the topographic error which considers the ratio of data vectors for which the first and second best BMUs are not adjacent. In this work we present a study of the behaviour of the topographic error in different kinds of maps. We have found that this error devaluates the rectangular maps and we have studied the reasons why this happens. Finally, we suggest a new topological error to improve the deficiency of the topographic error.

Keywords: Map lattice, Self-Organizing Map, topographic error, topology preservation.

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Authors: E. Kaygan, A. Gatto

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A numerical study of a design concept for actively controlling wing twist is described in this paper. The concept consists of morphing elements which were designed to provide a rigid and seamless skin while maintaining structural rigidity. The wing structure is first modeled in CATIA V5 then imported into ANSYS for structural analysis. Athena Vortex Lattice method (AVL) is used to estimate aerodynamic response as well as aerodynamic loads of morphing wings, afterwards a structural optimization performed via ANSYS Static. Overall, the results presented in this paper show that the concept provides efficient wing twist while preserving an aerodynamically smooth and compliant surface. Sufficient structural rigidity in bending is also obtained. This concept is suggested as a possible alternative for morphing skin applications. 

Keywords: Aircraft, morphing, skin, twist.

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Authors: N. H. Abd Raof, H. Abu Hassan, S.K. Mohd Bakhori, S. S. Ng, Z. Hassan

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Quaternary InxAlyGa1-x-yN semiconductors have attracted much research interest because the use of this quaternary offer the great flexibility in tailoring their band gap profile while maintaining their lattice-matching and structural integrity. The structural and optical properties of InxAlyGa1-x-yN alloys grown by molecular beam epitaxy (MBE) is presented. The structural quality of InxAlyGa1-x-yN layers was characterized using high-resolution X-ray diffraction (HRXRD). The results confirm that the InxAlyGa1-x-yN films had wurtzite structure and without phase separation. As the In composition increases, the Bragg angle of the (0002) InxAlyGa1-x-yN peak gradually decreases, indicating the increase in the lattice constant c of the alloys. FWHM of (0002) InxAlyGa1-x-yN decreases with increasing In composition from 0 to 0.04, that could indicate the decrease of quality of the samples due to point defects leading to non-uniformity of the epilayers. UV-VIS spectroscopy have been used to study the energy band gap of InxAlyGa1-x-yN. As the indium (In) compositions increases, the energy band gap decreases. However, for InxAlyGa1-x-yN with In composition of 0.1, the band gap shows a sudden increase in energy. This is probably due to local alloy compositional fluctuations in the epilayer. The bowing parameter which appears also to be very sensitive on In content is investigated and obtained b = 50.08 for quaternary InxAlyGa1-x-yN alloys. From photoluminescence (PL) measurement, green luminescence (GL) appears at PL spectrum of InxAlyGa1-x-yN, emitted for all x at ~530 nm and it become more pronounced as the In composition (x) increased, which is believed cause by gallium vacancies and related to isolated native defects.

Keywords: HRXRD, nitrides, PL, quaternary, UV-VIS.

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Authors: B. Kahouadji, L. Guerbous, L. Lamiri, A. Mendoud

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Recently, nanomaterials are developed in the form of nano-films, nano-crystals and nano-pores. Lanthanide phosphates as a material find extensive application as laser, ceramic, sensor, phosphor, and also in optoelectronics, medical and biological labels, solar cells and light sources. Among the different kinds of rare-earth orthophosphates, yttrium orthophosphate has been shown to be an efficient host lattice for rare earth activator ions, which have become a research focus because of their important role in the field of light display systems, lasers, and optoelectronic devices. It is in this context that the 4fⁿ- « 4f^n-1 5d transitions of rare earth in insulating materials, lying in the UV and VUV, are the aim of large number of studies .Though there has been a few reports on Eu³⁺, Nd³⁺, Pr³⁺,Er³⁺, Ce³⁺, Tm³⁺ doped YPO₄. The 4fⁿ- « 4f^n-1 5d transitions of the rare earth dependent to the host-matrix, several matrices ions were used to study these transitions, in this work we are suggesting to study on a very specific class of inorganic material that are orthophosphate doped with rare earth ions. This study focused on the effect of Ce³⁺ concentration on the structural and optical properties of Ce³⁺ doped YPO₄ yttrium orthophosphate with powder form prepared by the Sol Gel method.

Keywords: YPO4, Ce3+, 4fn- <->4fn-1 5d transitions, scintillator.

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Authors: Andrey V. Osipov, Sergey A. Kukushkin, Andrey V. Luk’yanov

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A method is developed for the solid-phase synthesis of epitaxial layers when the substrate itself is involved into a topochemical reaction and the reaction product grows in the interior of substrate layer. It opens up new possibilities for the relaxation of the elastic energy due to the attraction of point defects formed during the topochemical reaction in anisotropic media. The presented method of silicon carbide (SiC) formation employs a topochemical reaction between the single-crystalline silicon (Si) substrate and gaseous carbon monoxide (CO). The corresponding theory of interaction of point dilatation centers in anisotropic crystals is developed. It is eliminated that the most advantageous location of the point defects is the direction (111) in crystals with cubic symmetry. The single-crystal SiC films with the thickness up to 200 nm have been grown on Si (111) substrates owing to the topochemical reaction with CO. Grown high-quality single-crystal SiC films do not contain misfit dislocations despite the huge lattice mismatch value of ~20%. Also the possibility of growing of thick wide-gap semiconductor films on these templates SiC/Si(111) and, accordingly, its integration into Si electronics, is demonstrated. Finally, the ab initio theory of SiC formation due to the topochemical reaction has been developed.

Keywords: Epitaxy, silicon carbide, topochemical reaction, wide-bandgap semiconductors.

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Authors: Jungbhin You, Taekyun Kim, Jongho Park, Sungnam Hong, Sun-Kyu Park

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Reinforced concrete has been mainly used in construction field because of excellent durability. However, it may lead to reduction of durability and safety due to corrosion of reinforcement steels according to damage of concrete surface. Recently, research of textile is ongoing to complement weakness of reinforced concrete. In previous research, only experiment of longitudinal length were performed. Therefore, in order to investigate the adhesion performance according to the lattice shape and the embedded length, the pull-out test was performed on the roving with parameter of the number of lateral reinforcement, the lateral reinforcement length and the lateral reinforcement spacing. As a result, the number of lateral reinforcement and the lateral reinforcement length did not significantly affect the load variation depending on the adhesion performance, and only the load analysis results according to the reinforcement spacing are affected.

Keywords: Adhesion performance, lateral reinforcement, pull-out test, textile.

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Authors: N. Dahbi, M. Daoudi, A.Belghachi

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The present work deals with the calculation of transport properties of Hg0.8Cd0.2Te (MCT) semiconductor in degenerate case. Due to their energy-band structure, this material becomes degenerate at moderate doping densities, which are around 1015 cm-3, so that the usual Maxwell-Boltzmann approximation is inaccurate in the determination of transport parameters. This problem is faced by using Fermi-Dirac (F-D) statistics, and the non-parabolic behavior of the bands may be approximated by the Kane model. The Monte Carlo (MC) simulation is used here to determinate transport parameters: drift velocity, mean energy and drift mobility versus electric field and the doped densities. The obtained results are in good agreement with those extracted from literature.

Keywords: degeneracy case, Hg0.8Cd0.2Te semiconductor, Monte Carlo simulation, transport parameters.

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Authors: Mehdi Ghommem, Daniel Garcia, Nathan Collier, Victor Calo

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We develop a fast, user-friendly implementation of a potential flow solver based on the unsteady vortex lattice method (UVLM). The computational framework uses the Python programming language which has easy integration with the scripts requiring computationally-expensive operations written in Fortran. The mixed-language approach enables high performance in terms of solution time and high flexibility in terms of easiness of code adaptation to different system configurations and applications. This computational tool is intended to predict the unsteady aerodynamic behavior of multiple moving bodies (e.g., flapping wings, rotating blades, suspension bridges...) subject to an incoming air. We simulate different aerodynamic problems to validate and illustrate the usefulness and effectiveness of the developed computational tool.

Keywords: Unsteady aerodynamics, numerical simulations, mixed-language approach, potential flow.

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Authors: Ahmet Z. Ozcelik, Serkan Narli

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In this study, a minimal submaximal element of LIT(X) (the lattice of all intuitionistic topologies for X, ordered by inclusion) is determined. Afterwards, a new contractive property, intuitionistic mega-connectedness, is defined. We show that the submaximality and mega-connectedness are not complementary intuitionistic topological invariants by identifying those members of LIT(X) which are intuitionistic mega-connected.

Keywords: Intuitionistic set; intuitionistic topology;intuitionistic submaximality and mega-connectedness.

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Authors: Yohei Saika, Tatsuya Uezu

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We constructed a method of phase unwrapping for a typical wave-front by utilizing the maximizer of the posterior marginal (MPM) estimate corresponding to equilibrium statistical mechanics of the three-state Ising model on a square lattice on the basis of an analogy between statistical mechanics and Bayesian inference. We investigated the static properties of an MPM estimate from a phase diagram using Monte Carlo simulation for a typical wave-front with synthetic aperture radar (SAR) interferometry. The simulations clarified that the surface-consistency conditions were useful for extending the phase where the MPM estimate was successful in phase unwrapping with a high degree of accuracy and that introducing prior information into the MPM estimate also made it possible to extend the phase under the constraint of the surface-consistency conditions with a high degree of accuracy. We also found that the MPM estimate could be used to reconstruct the original wave-fronts more smoothly, if we appropriately tuned hyper-parameters corresponding to temperature to utilize fluctuations around the MAP solution. Also, from the viewpoint of statistical mechanics of the Q-Ising model, we found that the MPM estimate was regarded as a method for searching the ground state by utilizing thermal fluctuations under the constraint of the surface-consistency condition.

Keywords: Bayesian inference, maximizer of the posterior marginal estimate, phase unwrapping, Monte Carlo simulation, statistical mechanics

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Authors: Paul O'Leary, Matthew Harker

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This paper presents unified theory for local (Savitzky- Golay) and global polynomial smoothing. The algebraic framework can represent any polynomial approximation and is seamless from low degree local, to high degree global approximations. The representation of the smoothing operator as a projection onto orthonormal basis functions enables the computation of: the covariance matrix for noise propagation through the filter; the noise gain and; the frequency response of the polynomial filters. A virtually perfect Gram polynomial basis is synthesized, whereby polynomials of degree d = 1000 can be synthesized without significant errors. The perfect basis ensures that the filters are strictly polynomial preserving. Given n points and a support length ls = 2m + 1 then the smoothing operator is strictly linear phase for the points xi, i = m+1. . . n-m. The method is demonstrated on geometric surfaces data lying on an invariant 2D lattice.

Keywords: Gram polynomials, Savitzky-Golay Smoothing, Discrete Polynomial Moments

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Authors: Zhengsheng Wang, Jing Qi, Chuntao Liu, Yuanjun Li

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The harmonic Arnoldi method can be used to find interior eigenpairs of large matrices. However, it has been shown that this method may converge erratically and even may fail to do so. In this paper, we present a new method for computing interior eigenpairs of large nonsymmetric matrices, which is called weighted harmonic Arnoldi method. The implementation of the method has been tested by numerical examples, the results show that the method converges fast and works with high accuracy.

Keywords: Harmonic Arnoldi method, weighted harmonic Arnoldi method, eigenpair, interior eigenproblem, non symmetric matrix.

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Authors: Nidhal Jamia, Sami El-Borgi

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In this paper, the problem of a mixed-Mode crack embedded in an infinite medium made of a functionally graded piezoelectric material (FGPM) with crack surfaces subjected to electro-mechanical loadings is investigated. Eringen’s non-local theory of elasticity is adopted to formulate the governing electro-elastic equations. The properties of the piezoelectric material are assumed to vary exponentially along a perpendicular plane to the crack. Using Fourier transform, three integral equations are obtained in which the unknown variables are the jumps of mechanical displacements and electric potentials across the crack surfaces. To solve the integral equations, the unknowns are directly expanded as a series of Jacobi polynomials, and the resulting equations solved using the Schmidt method. In contrast to the classical solutions based on the local theory, it is found that no mechanical stress and electric displacement singularities are present at the crack tips when nonlocal theory is employed to investigate the problem. A direct benefit is the ability to use the calculated maximum stress as a fracture criterion. The primary objective of this study is to investigate the effects of crack length, material gradient parameter describing FGPMs, and lattice parameter on the mechanical stress and electric displacement field near crack tips.

Keywords: Functionally graded piezoelectric material, mixed-mode crack, non-local theory, Schmidt method.

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Authors: Jin Sup Kim, Woo Young Jung, Minho Kwon

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In general dynamic analyses, lower mode response is of interest, however the higher modes of spatially discretized equations generally do not represent the real behavior and not affects to global response much. Some implicit algorithms, therefore, are introduced to filter out the high-frequency modes using intended numerical error. The objective of this study is to introduce the P-method and PC α-method to compare that with dissipation method and Newmark method through the stability analysis and numerical example. PC α-method gives more accuracy than other methods because it based on the α-method inherits the superior properties of the implicit α-method. In finite element analysis, the PC α-method is more useful than other methods because it is the explicit scheme and it achieves the second order accuracy and numerical damping simultaneously.

Keywords: Dynamic, α-Method, P-Method, PC α-Method, Newmark method.

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Authors: Aritras Roy, Rinku Mukherjee

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The current study couples a quasi-steady Vortex Lattice Method and a camber correcting technique, ‘Decambering’ for unsteady post-stall flow prediction. The wake is force-free and discrete such that the wake lattices move with the free-stream once shed from the wing. It is observed that the time-averaged unsteady coefficient of lift sees a relative drop at post-stall angles of attack in comparison to its steady counterpart for some angles of attack. Multiple solutions occur at post-stall and three different algorithms to choose solutions in these regimes show both unsteadiness and non-convergence of the iterations. The distribution of coefficient of lift on the wing span also shows sawtooth. Distribution of vorticity changes both along span and in the direction of the free-stream as the wake develops over time with distinct roll-up, which increases with time.

Keywords: Post-stall, unsteady, wing, aerodynamics.

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Authors: Ti-An Tsai, Chun-Chih Wang, Hung-Wen Wang, I-Ling Chang, Lien-Wen Chen

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In this study, we demonstrate a high-resolution refractive index sensor based on a Magnetic Photonic Crystal (MPC) composed of a triangular lattice array of air holes embedded in Si matrix. A microcavity is created by changing the radius of an air hole in the middle of the photonic crystal. The cavity filled with gyrotropic materials can serve as a refractive index sensor. The shift of the resonant frequency of the sensor is obtained numerically using finite difference time domain method under different ambient conditions having refractive index from n = 1.0 to n = 1.1. The numerical results show that a tiny change in refractive index of  Δn = 0.0001 is distinguishable. In addition, the spectral response of the MPC sensor is studied while an external magnetic field is present. The results show that the MPC sensor exhibits a dramatic improvement in resolution.

Keywords: Magnetic photonic crystal, refractive index sensor, sensitivity, high-resolution.

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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.

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Authors: S. A. A. Oloomi , M. Omidpanah

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Semiconductor materials with coatings have a wide range of applications in MEMS and NEMS. This work uses transfermatrix method for calculating the radiative properties. Dopped silicon is used and the coherent formulation is applied. The Drude model for the optical constants of doped silicon is employed. Results showed that for the visible wavelengths, more emittance occurs in greater concentrations and the reflectance decreases as the concentration increases. In these wavelengths, transmittance is negligible. Donars and acceptors act similar in visible wavelengths. The effect of wave interference can be understood by plotting the spectral properties such as reflectance or transmittance of a thin dielectric film versus the film thickness and analyzing the oscillations of properties due to constructive and destructive interferences. But this effect has not been shown at visible wavelengths. At room temperature, the scattering process is dominated by lattice scattering for lightly doped silicon, and the impurity scattering becomes important for heavily doped silicon when the dopant concentration exceeds1018cm-3 .

Keywords: Dopant Concentrations, Radiative Properties, Nanoscale Multilayer, Coherent Formulation, Visible Wavelengths

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Authors: J.S.C. Prentice

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The RK1GL2X3 method is a numerical method for solving initial value problems in ordinary differential equations, and is based on the RK1GL2 method which, in turn, is a particular case of the general RKrGLm method. The RK1GL2X3 method is a fourth-order method, even though its underlying Runge-Kutta method RK1 is the first-order Euler method, and hence, RK1GL2X3 is considerably more efficient than RK1. This enhancement is achieved through an implementation involving triple-nested two-point Gauss- Legendre quadrature.

Keywords: RK1GL2X3, RK1GL2, RKrGLm, Runge-Kutta, Gauss-Legendre, initial value problem, local error, global error.

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Authors: Mohammed Salem Alzahrani

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In this paper the optimality of the solution of an existing real word assignment problem known as the seat assignment problem using Seat Assignment Method (SAM) is discussed. SAM is the newly driven method from three existing methods, Hungarian Method, Northwest Corner Method and Least Cost Method in a special way that produces the easiness & fairness among all methods that solve the seat assignment problem.

Keywords: Assignment Problem, Hungarian Method, Least Cost Method, Northwest Corner Method, Seat Assignment Method (SAM), A Real Word Assignment Problem.

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Authors: A. Escoffier, A. Albrecht, F. Consigny

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In order to host the Football Euro in 2016, many French cities have launched architectural competitions in recent years to improve the quality of their stadiums. The winning project in Nice was designed by Wilmotte architects together with Elioth structural engineers. It has a capacity of 35,000 seats.Its roof structure consists of a complex 3D shape timber and steel lattice and is covered by 25,000m² of ETFE, 10,500m² of PES-PVC fabric and 8,500m² of photovoltaic panels.

This paper focuses on the ETFE part of the cover. The stadium is one of the first constructions to use flat single layer ETFE on such a big area. Due to its relatively recent appearance in France, ETFE structures are not yet covered by any regulations and the existing codes for fabric structures cannot be strictly applied. Rather, they are considered as cladding systems and therefore have to be approved by an “Appréciation Technique d’Expérimentation” (ATEx), during which experimental tests have to be performed. We explain the method that we developed to justify the ETFE, which eventually led to bi-axial tests to clarify the allowable stress in the film.

Keywords: Biaxial test, creep, ETFE, single layer, stadium roof.

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Authors: Seifedine Kadry

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In this article, our objective is the analysis of the resolution of non-linear differential systems by combining Newton and Continuation (N-C) method. The iterative numerical methods converge where the initial condition is chosen close to the exact solution. The question of choosing the initial condition is answered by N-C method.

Keywords: Continuation Method, Newton Method, Finite Difference Method, Numerical Analysis and Non-Linear partial Differential Equation.

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Authors: Li Long, Thomas Ortlepp

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The transport properties of carriers in polycrystalline silicon film affect the performance of polycrystalline silicon-based devices. They depend strongly on the grain structure, grain boundary trap properties and doping concentration, which in turn are determined by the film deposition and processing conditions. Based on the properties of charge carriers, phonons, grain boundaries and their interactions, the thermoelectric properties of polycrystalline silicon are analyzed with the relaxation time approximation of the Boltzmann transport equation. With this approach, thermal conductivity, electrical conductivity and Seebeck coefficient as a function of grain size, trap properties and doping concentration can be determined. Experiment on heavily doped polycrystalline silicon is carried out and measurement results are compared with the model.

Keywords: Conductivity, polycrystalline silicon, relaxation time approximation, Seebeck coefficient, thermoelectric property.

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Authors: Mousavi Shirazi, Seyed Alireza, Rastayesh, Sima

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Whereas in the third generation nuclear reactors, dimensions of core and also the kind of coolant and enrichment percent of fuel have significantly changed than the second generation, therefore in this article the aim is based on a comparative investigation between two same power reactors of second and third generations, that the neutronic parameters of both reactors such as: K∞, Keff and its details and thermal hydraulic parameters such as: power density, specific power, volumetric heat rate, released power per fuel volume unit, volume and mass of clad and fuel (consisting fissile and fertile fuels), be calculated and compared together. By this comparing the efficiency and modification of third generation nuclear reactors than second generation which have same power can be distinguished. In order to calculate the cited parameters, some information such as: core dimensions, the pitch of lattice, the fuel matter, the percent of enrichment and the kind of coolant are used. For calculating the neutronic parameters, a neutronic program entitled: SIXFAC and also related formulas have been used. Meantime for calculating the thermal hydraulic and other parameters, analytical method and related formulas have been applied.

Keywords: Nuclear reactor, second generation, third generation, thermo-neutronics parameters.

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Authors: Ampon Dhamacharoen, Kanittha Chompuvised

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In this work, we solve multipoint boundary value problems where the boundary value conditions are equations using the Newton-Broyden Shooting method (NBSM).The proposed method is tested upon several problems from the literature and the results are compared with the available exact solution. The experiments are given to illustrate the efficiency and implementation of the method.

Keywords: Boundary value problem; Multipoint equation boundary value problems, Shooting Method, Newton-Broyden method.

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Authors: M. F. Patricio, P. M. Rosa

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In this paper a class of numerical methods to solve linear and nonlinear PDEs and also systems of PDEs is developed. The Differential Transform method associated with the Method of Lines (MoL) is used. The theory for linear problems is extended to the nonlinear case, and a recurrence relation is established. This method can achieve an arbitrary high-order accuracy in time. A variable stepsize algorithm and some numerical results are also presented.

Keywords: Method of Lines, Differential Transform Method.

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