The role of Ti as a catalyst for the dissociation of hydrogen on a Mg(0001) surface

In this paper, the dissociative chemisorption of hydrogen on both pure and Ti-incorporated Mg(0001) surfaces are studied by ab initio density functional theory (DFT) calculations. The calculated dissociation barrier of hydrogen molecule on a pure Mg(0001) surface (1.05 eV) is in good agreement with comparable theoretical studies. For the Ti-incorporated Mg(0001) surface, the activated barrier decreases to 0.103 eV due to the strong interaction between the molecular orbital of hydrogen and the d metal state of Ti. This could explain the experimentally observed improvement in absorption kinetics of hydrogen when transition metals have been introduced into the magnesium materials.

Catalytic effects of subsurface carbon in the chemisorption of hydrogen on a Mg(0001) surface: an ab-initio study

Ab initio density functional theory (DFT) calculations are performed to explore possible catalytic effects on the dissociative chemisorption of hydrogen on a Mg(0001) surface when carbon is incorporated into Mg materials. The computational results imply that a C atom located initially on a Mg(0001) surface can migrate into the subsurface and occupy an fcc interstitial site, with charge transfer to the C atom from neighboring Mg atoms. The effect of subsurface C on the dissociation of H-2 on the Mg(0001) surface is found to be relatively marginal: a perfect sublayer of interstitial C is calculated to lower the barrier by 0.16 eV compared with that on a pure Mg(0001) surface. Further calculations reveal, however, that sublayer C may have a significant effect in enhancing the diffusion of atomic hydrogen into the sublayers through fcc channels. This contributes new physical understanding toward rationalizing the experimentally observed improvement in absorption kinetics of H2 when graphite or single walled carbon nanotubes (SWCNT) are introduced into the Mg powder during ball milling.

First-principle study of adsorption of hydrogen on Ti-doped Mg(0001) surface

Ab initio density functional theory (DFT) calculations are performed to study the adsorption of H-2 molecules on a Ti-doped Mg(0001) surface. We find that two hydrogen molecules are able to dissociate on top of the Ti atom with very small activation barriers (0.103 and 0.145 eV for the first and second H-2 molecules, respectively). Additionally, a molecular adsorption state of H-2 above the Ti atom is observed for the first time and is attributed to the polarization of the H-2 molecule by the Ti cation. Our results parallel recent findings for H-2 adsorption on Ti-doped carbon nanotubes or fullerenes. They provide new insight into the preliminary stages of hydrogen adsorption onto Ti-incorporated Mg surfaces.

Travelling waves in a complex Ginzburg-Landau equation with time-delay feedback

One of the simplest ways to create nonlinear oscillations is the Hopf bifurcation. The spatiotemporal dynamics observed in an extended medium with diffusion (e.g., a chemical reaction) undergoing this bifurcation is governed by the complex Ginzburg-Landau equation, one of the best-studied generic models for pattern formation, where besides uniform oscillations, spiral waves, coherent structures and turbulence are found. The presence of time delay terms in this equation changes the pattern formation scenario, and different kind of travelling waves have been reported. In particular, we study the complex Ginzburg-Landau equation that contains local and global time-delay feedback terms. We focus our attention on plane wave solutions in this model. The first novel result is the derivation of the plane wave solution in the presence of time-delay feedback with global and local contributions. The second and more important result of this study consists of a linear stability analysis of plane waves in that model. Evaluation of the eigenvalue equation does not show stabilisation of plane waves for the parameters studied. We discuss these results and compare to results of other models.

Hydrogen(electron-deuteron) studies of the deuteron at high squared momentum transfer

A high resolution study of the quasielastic 2 H(e, e'p)n reaction was performed in Hall A at the Thomas Jefferson Accelerator Facility in Newport News, Virginia. The measurements were performed at a central momentum transfer of : q: ∼ 2400 MeV/c, and at a central energy transfer of ω ∼ 1500 MeV, a four momentum transfer Q2 = 3.5 (GeV/c)2, covering missing momenta from 0 to 0.5 GeV/c. The majority of the measurements were performed at Φ = 180° and a small set of measurements were done at Φ = 0°. The Hall A High Resolution Spectrometers (HRS) were used to detect coincident electrons and protons, respectively. Absolute 2H(e, e'p) n cross sections were obtained as a function of the recoiling neutron scattering angle with respect to [special characters omitted]. The experimental results were compared to a Plane Wave Impulse Approximation (PWIA) model and to a calculation that includes Final State Interaction (FSI) effects. Experimental 2H(e, e'p)n cross sections were determined with an estimated systematic uncertainty of 7%. The general features of the measured cross sections are reproduced by Glauber based calculations that take the motion of the bound nucleons into account (GEA). Final State Interactions (FSI) contributions were found to depend strongly on the angle of the recoiling neutron with respect to the momentum transfer and on the missing momentum. We found a systematic deviation of the theoretical prediction of about 30%. At small &thetas; nq (&thetas;nq < 60°) the theory overpredicts the cross section while at large &thetas; nq (&thetas;nq > 80°) the theory underestimates the cross sections. We observed an enhancement of the cross section, due to FSI, of about 240%, as compared to PWIA, for a missing momentum of 0.4 GeV/c at an angle of 75°. For missing momentum of 0.5 GeV/c the enhancement of the cross section due to the same FSI effects, was about 270%. This is in agreement with GEA. Standard Glauber calculations predict this large contribution to occur at an angle of 90°. Our results show that GEA better describes the 2H(e, e'p)n reaction.

Uso de metamaterial em antenas de microfita com supercondutor

Metamaterials have attracted great attention in recent decades, due to their electromagnetic properties which are not found in nature. Since metamaterials are now synthesized by the insertion of artificially manufactured inclusions in a specified homogeneous medium, it became possible for the researcher to work with a wide collection of independent parameters, for example, the electromagnetic properties of the material. An investigation of the properties of ring resonators was performed as well as those of metamaterials. A study of the major theories that clearly explain superconductivity was presented. The BCS theory, London Equations and the Two-Fluid Model are theories that support the application of superconducting microstrip antennas. Therefore, this thesis presents theoretical, numerical and experimental-computational analysis using full-wave formalism, through the application of the Transverse Transmission Line – LTT method applied in the Fourier Transform Domain (FTD). The LTT is a full wave method, which, as a rule, obtains the electromagnetic fields in terms of the transverse components of the structure. The inclusion of the superconducting patch is performed using the complex resistive boundary condition. Results of resonant frequency as a function of antenna parameters are obtained. To validate the analysis, computer programs were developed using Fortran, simulations were created using the commercial software, with curves being drawn using commercial software and MATLAB, in addition to comparing the conventional patch with the superconductor as well as comparing a metamaterial substrate with a conventional one, joining the substrate with the patch, observing what improves on both cas

Charge compensation and Ce3+ formation in trivalent doping of the CeO2(110) surface: The key role of dopant ionic radius

In this paper, we use density functional theory corrected for on-site Coulomb interactions (DFT + U) and hybrid DFT (HSE06 functional) to study the defects formed when the ceria (110) surface is doped with a series of trivalent dopants, namely, Al3+, Sc3+, Y3+, and In 3+. Using the hybrid DFT HSE06 exchange-correlation functional as a benchmark, we show that doping the (110) surface with a single trivalent ion leads to formation of a localized MCe / + O O • (M = the 3+ dopant), O- hole state, confirming the description found with DFT + U. We use DFT + U to investigate the energetics of dopant compensation through formation of the 2MCe ′ +VO ̈ defect, that is, compensation of two dopants with an oxygen vacancy. In conjunction with earlier work on La-doped CeO2, we find that the stability of the compensating anion vacancy depends on the dopant ionic radius. For Al3+, which has the smallest ionic radius, and Sc3+ and In3+, with intermediate ionic radii, formation of a compensating oxygen vacancy is stable. On the other hand, the Y3+ dopant, with an ionic radius close to that of Ce4+, shows a positive anion vacancy formation energy, as does La3+, which is larger than Ce4+ (J. Phys.: Condens. Matter 2010, 20, 135004). When considering the resulting electronic structure, in Al3+ doping, oxygen hole compensation is found. However, Sc 3+, In3+, and Y3+ show the formation of a reduced Ce3+ cation and an uncompensated oxygen hole, similar to La3+. These results suggest that the ionic radius of trivalent dopants strongly influences the final defect formed when doping ceria with 3+ cations. In light of these findings, experimental investigations of these systems will be welcome.

An efficient parallel MoM to analyze microstrip structures

[EN]The increasing use of microstrip technology require more accurate analysis methods like full wave method of moments. However, this involves a great computational effort. To reduce the computation time, an alternative parallel method to analyze irregular microstrip structures is presented in this paper. This method calculates the unknown surface current on the planar structure trough a irregular rectangular division using basis and weighted functions. The parallel algorithm performs the calculus of a [Z] matrix and then solves the system using current densities as the unknowns. This parallel program was implemented in the IBM-SP2 using MPI library.

Desenvolvimento de uma bancada para a realização de ensaios de auto-amortecimento em cabos condutores de energia elétrica

Dissertação (mestrado)—Universidade de Brasília, Faculdade de Tecnologia, Departamento de Engenharia Mecânica, 2015.

Structural Health Monitoring Inside Concrete and Grout Using the Wireless Identification and Sensing Platform (WISP)

This research investigates the implementation of battery-less RFID sensing platforms inside lossy media, such as, concrete and grout. Both concrete and novel grouts can be used for nuclear plant decommissioning as part of the U.S. Department of Energy’s (DOE’s) cleanup projects. Our research examines the following: (1) material characterization, (2) analytical modeling of transmission and propagation losses inside lossy media, (3) maximum operational range of RFID wireless sensors embedded inside concrete and grout, and (4) best positioning of antennas for achieving longer communication range between RFID antennas and wireless sensors. Our research uses the battery-less Wireless Identification and Sensing Platform (WISP) which can be used to monitor temperature, and humidity inside complex materials. By using a commercial Agilent open-ended coaxial probe (HP8570B), the measurements of the dielectric permittivity of concrete and grout are performed. Subsequently, the measured complex permittivity is used to formulate analytical Debye models. Also, the transmission and propagation losses of a uniform plane wave inside grout are calculated. Our results show that wireless sensors will perform better in concrete than grout. In addition, the maximum axial and radial ranges for WISP are experimentally determined. Our work illustrates the feasibility of battery-less wireless sensors that are embedded inside concrete and grout. Also, our work provides information that can be used to optimize the power management, sampling rate, and antenna design of such sensors.

An integral equation method for a boundary value problem arising in unsteady water wave problems

In this paper we consider the 2D Dirichlet boundary value problem for Laplace’s equation in a non-locally perturbed half-plane, with data in the space of bounded and continuous functions. We show uniqueness of solution, using standard Phragmen-Lindelof arguments. The main result is to propose a boundary integral equation formulation, to prove equivalence with the boundary value problem, and to show that the integral equation is well posed by applying a recent partial generalisation of the Fredholm alternative in Arens et al [J. Int. Equ. Appl. 15 (2003) pp. 1-35]. This then leads to an existence proof for the boundary value problem. Keywords. Boundary integral equation method, Water waves, Laplace’s

A Nyström method for a boundary value problem arising in unsteady water wave problems

This paper is concerned with solving numerically the Dirichlet boundary value problem for Laplace’s equation in a nonlocally perturbed half-plane. This problem arises in the simulation of classical unsteady water wave problems. The starting point for the numerical scheme is the boundary integral equation reformulation of this problem as an integral equation of the second kind on the real line in Preston et al. (2008, J. Int. Equ. Appl., 20, 121–152). We present a Nystr¨om method for numerical solution of this integral equation and show stability and convergence, and we present and analyse a numerical scheme for computing the Dirichlet-to-Neumann map, i.e., for deducing the instantaneous fluid surface velocity from the velocity potential on the surface, a key computational step in unsteady water wave simulations. In particular, we show that our numerical schemes are superalgebraically convergent if the fluid surface is infinitely smooth. The theoretical results are illustrated by numerical experiments.

Water-wave scattering by two submerged plane vertical barriers-Abel integral-equation approach

The classical problem of surface water-wave scattering by two identical thin vertical barriers submerged in deep water and extending infinitely downwards from the same depth below the mean free surface, is reinvestigated here by an approach leading to the problem of solving a system of Abel integral equations. The reflection and transmission coefficients are obtained in terms of computable integrals. Known results for a single barrier are recovered as a limiting case as the separation distance between the two barriers tends to zero. The coefficients are depicted graphically in a number of figures which are identical with the corresponding figures given by Jarvis (J Inst Math Appl 7:207-215, 1971) who employed a completely different approach involving a Schwarz-Christoffel transformation of complex-variable theory to solve the problem.

An explicit finite element modelling method for masonry walls under out-of-plane loading

An explicit finite element modelling method is formulated using a layered shell element to examine the behaviour of masonry walls subject to out-of-plane loading. Masonry is modelled as a homogenised material with distinct directional properties that are calibrated from datasets of a “C” shaped wall tested under pressure loading applied to its web. The predictions of the layered shell model have been validated using several out-of-plane experimental datasets reported in the literature. Profound influence of support conditions, aspect ratio, pre-compression and opening to the strength and ductility of masonry walls is exhibited from the sensitivity analyses performed using the model.

The partition of unity finite element method for elastic wave propagation in Reissner-Mindlin plates

This paper reports a numerical method for modelling the elastic wave propagation in plates. The method is based on the partition of unity approach, in which the approximate spectral properties of the infinite dimensional system are embedded within the space of a conventional finite element method through a consistent technique of waveform enrichment. The technique is general, such that it can be applied to the Lagrangian family of finite elements with specific waveform enrichment schemes, depending on the dominant modes of wave propagation in the physical system. A four-noded element for the Reissner-indlin plate is derived in this paper, which is free of shear locking. Such a locking-free property is achieved by removing the transverse displacement degrees of freedom from the element nodal variables and by recovering the same through a line integral and a weak constraint in the frequency domain. As a result, the frequency-dependent stiffness matrix and the mass matrix are obtained, which capture the higher frequency response with even coarse meshes, accurately. The steps involved in the numerical implementation of such element are discussed in details. Numerical studies on the performance of the proposed element are reported by considering a number of cases, which show very good accuracy and low computational cost. Copyright (C)006 John Wiley & Sons, Ltd.