Density functional theory and ab initio molecular dynamics study of NO adsorption on Pd(111) and Pt(111) surfaces

The origin of the unique geometry for nitric oxide (NO) adsorption on Pd(111) and Pt(111) surfaces as well as the effect of temperature were studied by density functional theory calculations and ab initio molecular dynamics at finite temperature. We found that at low coverage, the adsorption geometry is determined by electronic interactions, depending sensitively on the adsorption sites and coverages, and the effect of temperature on geometries is significant. At coverage of 0.25 monolayer (ML), adsorbed NO at hollow sites prefer an upright configuration, while NO adsorbed at top sites prefer a tilting configuration. With increase in the coverage up to 0.50 ML, the enhanced steric repulsion lead to the tilting of hollow NO. We found that the tilting was enhanced by the thermal effects. At coverage of 0.75 ML with p(2 x 2)-3NO(fcc+hcp+top) structure, we found that there was no preferential orientation for tilted top NO. The interplay of the orbital hybridization, thermal effects, steric repulsion, and their effects on the adsorption geometries were highlighted at the end.

Structure, stability, depolarized light scattering, and vibrational spectra of fullerenols from all-electron density-functional-theory calculations

We have investigated the stability, electronic properties, Rayleigh (elastic), and Raman (inelastic) depolarization ratios, infrared and Raman absorption vibrational spectra of fullerenols [C(60)(OH)(n)] with different degrees of hydroxylation by using all-electron density-functional-theory (DFT) methods. Stable arrangements of these molecules were found by means of full geometry optimizations using Becke's three-parameter exchange functional with the Lee, Yang, and Parr correlation functional. This DFT level has been combined with the 6-31G(d,p) Gaussian-type basis set, as a compromise between accuracy and capability to treat highly hydroxylated fullerenes, e.g., C(60)(OH)(36). Thus, the molecular properties of fullerenols were systematically analyzed for structures with n=1, 2, 3, 4, 8, 10, 16, 18, 24, 32, and 36. From the electronic structure analysis of these molecules, we have evidenced an important effect related to the weak chemical reactivity of a possible C(60)(OH)(24) isomer. To investigate Raman scattering and the vibrational spectra of the different fullerenols, frequency calculations are carried out within the harmonic approximation. In this case a systematic study is only performed for n=1-4, 8, 10, 16, 18, and 24. Our results give good agreements with the expected changes in the spectral absorptions due to the hydroxylation of fullerenes.

Leg preference and interlateral asymmetry of balance stability in soccer players

To examine the effect of long lasting practice on pedal behavior in sport, we compared experienced adult soccer players and nonsoccer players on leg preference in motor tasks requiring general mobilization, soccer related mobilization, and body balance stabilization. We also evaluated performance asymmetry between the right and left legs in static and dynamic unipedal body balance based on center of pressure displacement, and correlated that with kg preference in balance stabilization tasks. Results revealed (a) a distinct leg preference between mobilization and stabilization tasks, which were significantly different between Mayers and nonplayers, (b) similar balance stability between the right and left legs, (c) greater stability of experienced players compared with nonplayers in static and dynamic balance, and (d) absence of a significant kg preference correlation with interlateral balance asymmetry. These results suggest an effect of extensive soccer skill practice on establishing leg preference for specific mobilization tasks and overall balance control.

Leg preference and interlateral performance asymmetry in soccer player children

Strength of leg peference and interlateral asymmetry in kinematics of kicking a ball for power were assessed in 6- to 10-year-old right-footed soccer player children. Leg preference was evaluated separately for three task categories: balance stabilization, soccer related mobilization, and general mobilization. The results showed that while both categories of mobilization tasks were featured by a consistent preference for the right leg, in stabilization tasks we observed lower scores and greater interindividual variability of leg preference. No effect of age was detected on leg preference. Analysis of peak foot velocity revealed similar increment of performance of the right and left legs from the ages 6-8 to 10 years. This finding supports the notion of stable Magnitude of interlateral asymmetries of performance during motor development. (C) 2008 Wiley Periodicals, Inc. Dev Psychobiol 50: 799-806, 2008.

Amplification and diffusion of manual preference from lateralized practice in children

The effect of lateralized practice on manual preference was investigated in right-handed children. Probing tasks required reaching and grasping a pencil at distinct eccentricities in the right and left hemifields (simple), and its transportation and insertion into a small hole (complex). During practice, the children experienced manipulative tasks different from that used for probing, using the left hand only. Results showed that before practice the children used almost exclusively the right hand in the right hemifield and at the midline position. Following lateralized practice frequency of use of the left hand increased in most lateral positions. A more evident effect of lateralized practice on shift of manual preference was detected in the complex task. Implications for lateralization of behavior in a developmental timescale are discussed on the basis of the proposition of amplification and diffusion of manual preference from lateralized practice. (C) 2010 Wiley Periodicals, Inc. Dev Psychobiol 52: 723-730, 2010.

Experimental results on the nonlinear H(infinity) control via quasi-LPV representation and game theory for wheeled mobile robots

In this paper, nonlinear dynamic equations of a wheeled mobile robot are described in the state-space form where the parameters are part of the state (angular velocities of the wheels). This representation, known as quasi-linear parameter varying, is useful for control designs based on nonlinear H(infinity) approaches. Two nonlinear H(infinity) controllers that guarantee induced L(2)-norm, between input (disturbances) and output signals, bounded by an attenuation level gamma, are used to control a wheeled mobile robot. These controllers are solved via linear matrix inequalities and algebraic Riccati equation. Experimental results are presented, with a comparative study among these robust control strategies and the standard computed torque, plus proportional-derivative, controller.

Timoshenko versus Euler beam theory: Pitfalls of a deterministic approach

The selection criteria for Euler-Bernoulli or Timoshenko beam theories are generally given by means of some deterministic rule involving beam dimensions. The Euler-Bernoulli beam theory is used to model the behavior of flexure-dominated (or ""long"") beams. The Timoshenko theory applies for shear-dominated (or ""short"") beams. In the mid-length range, both theories should be equivalent, and some agreement between them would be expected. Indeed, it is shown in the paper that, for some mid-length beams, the deterministic displacement responses for the two theories agrees very well. However, the article points out that the behavior of the two beam models is radically different in terms of uncertainty propagation. In the paper, some beam parameters are modeled as parameterized stochastic processes. The two formulations are implemented and solved via a Monte Carlo-Galerkin scheme. It is shown that, for uncertain elasticity modulus, propagation of uncertainty to the displacement response is much larger for Timoshenko beams than for Euler-Bernoulli beams. On the other hand, propagation of the uncertainty for random beam height is much larger for Euler beam displacements. Hence, any reliability or risk analysis becomes completely dependent on the beam theory employed. The authors believe this is not widely acknowledged by the structural safety or stochastic mechanics communities. (C) 2010 Elsevier Ltd. All rights reserved.

Enhanced aeroelastic energy harvesting by exploiting combined nonlinearities: theory and experiment

Converting aeroelastic vibrations into electricity for low power generation has received growing attention over the past few years. In addition to potential applications for aerospace structures, the goal is to develop alternative and scalable configurations for wind energy harvesting to use in wireless electronic systems. This paper presents modeling and experiments of aeroelastic energy harvesting using piezoelectric transduction with a focus on exploiting combined nonlinearities. An airfoil with plunge and pitch degrees of freedom (DOF) is investigated. Piezoelectric coupling is introduced to the plunge DOF while nonlinearities are introduced through the pitch DOF. A state-space model is presented and employed for the simulations of the piezoaeroelastic generator. A two-state approximation to Theodorsen aerodynamics is used in order to determine the unsteady aerodynamic loads. Three case studies are presented. First the interaction between piezoelectric power generation and linear aeroelastic behavior of a typical section is investigated for a set of resistive loads. Model predictions are compared to experimental data obtained from the wind tunnel tests at the flutter boundary. In the second case study, free play nonlinearity is added to the pitch DOF and it is shown that nonlinear limit-cycle oscillations can be obtained not only above but also below the linear flutter speed. The experimental results are successfully predicted by the model simulations. Finally, the combination of cubic hardening stiffness and free play nonlinearities is considered in the pitch DOF. The nonlinear piezoaeroelastic response is investigated for different values of the nonlinear-to-linear stiffness ratio. The free play nonlinearity reduces the cut-in speed while the hardening stiffness helps in obtaining persistent oscillations of acceptable amplitude over a wider range of airflow speeds. Such nonlinearities can be introduced to aeroelastic energy harvesters (exploiting piezoelectric or other transduction mechanisms) for performance enhancement.

DESIGN OF CONCRETE PLATFORMS OFFSHORE USING THE THREE-LAYER SHELL THEORY

The concrete offshore platforms, which are subjected a several loading combinations and, thus, requires an analysis more generic possible, can be designed using the concepts adopted to shell elements, but the resistance must be verify in particular cross-sections to shear forces. This work about design of shell elements will be make using the three-layer shell theory. The elements are subject to combined loading of membrane and plate, totalizing eight components of internal forces, which are three membrane forces, three moments (two out-of-plane bending moments and one in-plane, or torsion, moment) and two shear forces. The design method adopted, utilizing the iterative process proposed by Lourenco & Figueiras (1993) obtained from equations of equilibrium developed by Gupta (1896) , will be compared to results of experimentally tested shell elements found in the literature using the program DIANA.

Role of price and enforcement in water allocation: Insights from Game Theory

As many countries are moving toward water sector reforms, practical issues of how water management institutions can better effect allocation, regulation, and enforcement of water rights have emerged. The problem of nonavailability of water to tailenders on an irrigation system in developing countries, due to unlicensed upstream diversions is well documented. The reliability of access or equivalently the uncertainty associated with water availability at their diversion point becomes a parameter that is likely to influence the application by users for water licenses, as well as their willingness to pay for licensed use. The ability of a water agency to reduce this uncertainty through effective water rights enforcement is related to the fiscal ability of the agency to monitor and enforce licensed use. In this paper, this interplay across the users and the agency is explored, considering the hydraulic structure or sequence of water use and parameters that define the users and the agency`s economics. The potential for free rider behavior by the users, as well as their proposals for licensed use are derived conditional on this setting. The analyses presented are developed in the framework of the theory of ""Law and Economics,`` with user interactions modeled as a game theoretic enterprise. The state of Ceara, Brazil, is used loosely as an example setting, with parameter values for the experiments indexed to be approximately those relevant for current decisions. The potential for using the ideas in participatory decision making is discussed. This paper is an initial attempt to develop a conceptual framework for analyzing such situations but with a focus on the reservoir-canal system water rights enforcement.

Galerkin finite element method for incompressible thermofluid flows framed within the bond graph theory

In this paper a bond graph methodology is used to model incompressible fluid flows with viscous and thermal effects. The distinctive characteristic of these flows is the role of pressure, which does not behave as a state variable but as a function that must act in such a way that the resulting velocity field has divergence zero. Velocity and entropy per unit volume are used as independent variables for a single-phase, single-component flow. Time-dependent nodal values and interpolation functions are introduced to represent the flow field, from which nodal vectors of velocity and entropy are defined as state variables. The system for momentum and continuity equations is coincident with the one obtained by using the Galerkin method for the weak formulation of the problem in finite elements. The integral incompressibility constraint is derived based on the integral conservation of mechanical energy. The weak formulation for thermal energy equation is modeled with true bond graph elements in terms of nodal vectors of temperature and entropy rates, resulting a Petrov-Galerkin method. The resulting bond graph shows the coupling between mechanical and thermal energy domains through the viscous dissipation term. All kind of boundary conditions are handled consistently and can be represented as generalized effort or flow sources. A procedure for causality assignment is derived for the resulting graph, satisfying the Second principle of Thermodynamics. (C) 2007 Elsevier B.V. All rights reserved.

Fast Transforms for Acoustic Imaging-Part I: Theory

The classical approach for acoustic imaging consists of beamforming, and produces the source distribution of interest convolved with the array point spread function. This convolution smears the image of interest, significantly reducing its effective resolution. Deconvolution methods have been proposed to enhance acoustic images and have produced significant improvements. Other proposals involve covariance fitting techniques, which avoid deconvolution altogether. However, in their traditional presentation, these enhanced reconstruction methods have very high computational costs, mostly because they have no means of efficiently transforming back and forth between a hypothetical image and the measured data. In this paper, we propose the Kronecker Array Transform ( KAT), a fast separable transform for array imaging applications. Under the assumption of a separable array, it enables the acceleration of imaging techniques by several orders of magnitude with respect to the fastest previously available methods, and enables the use of state-of-the-art regularized least-squares solvers. Using the KAT, one can reconstruct images with higher resolutions than was previously possible and use more accurate reconstruction techniques, opening new and exciting possibilities for acoustic imaging.

Vector within-host feeding preference mediates transmission of a heterogeneously distributed pathogen

2. We documented the within-host distribution of two vector species that differ in transmission efficiency, the leafhoppers Draeculacephala minerva and Graphocephala atropunctata, and which are free to move throughout entirely caged alfalfa plants. The more efficient vector D. minerva fed preferentially at the base of the plant near the soil surface, whereas the less efficient G. atropunctata preferred overwhelming the top of the plant. 3. Next we documented X. fastidiosa heterogeneity in mechanically inoculated plants. Infection rates were up to 50% higher and mean bacterial population densities were 100-fold higher near the plant base than at the top or in the taproot. 4. Finally, we estimated transmission efficiency of the two leafhoppers when they were confined at either the base or top of inoculated alfalfa plants. Both vectors were inefficient when confined at the top of infected plants and were 20-60% more efficient when confined at the plant base. 5. These results show that vector transmission efficiency is determined by the interaction between leafhopper within-plant feeding behaviour and pathogen within-plant distribution. Fine-scale vector and pathogen overlap is likely to be a requirement generally for efficient transmission of vector-borne pathogens.

Diet-dependent life history, feeding preference and thermal requirements of the predatory mite Neoseiulus baraki (Acari: Phytoseiidae)

Neoseiulus baraki Athias-Henriot (Acari: Phytoseiidae) has been reported from the Americas, Africa and Asia, often in association with Aceria guerreronis Keifer (Acari: Eriophyidae), one of the most important pests of coconut (Cocos nucifera L.) in diVerent parts of the world. That phytoseiid has been considered one of the most common predators associated with A. guerreronis in Brazil. The objective of this study was to evaluate the feeding preference and the eVect of food items commonly present on coconut fruits and several temperature regimes on the life history of a Brazilian population of N. baraki. Completion of immature development was possible when N. baraki was fed A. guerreronis, Steneotarsonemus concavuscutum Lofego and Gondim Jr., and Tyrophagus putrescentiae (Schrank). Fecundity was highest on T. putrescentiae (39.4 eggs), followed by A. guerreronis (24.8 eggs). In choice tests, irrespective of the food on which N. baraki was reared, a larger number of adults of this predator chose leaf discs containing A. guerreronis than discs containing other food items, demonstrating a preference of the former for the latter as food. Egg to adult thermal developmental time was calculated as 84.2 degree-days, above a threshold of 15.8 degrees C. This lower developmental threshold is higher than previously published for phytoseiid species from higher latitudes. Neoseiulus baraki was shown to have higher biotic potential at 30 degrees C (r(m) 0.29). The results suggest N. baraki to be a promising biological control agent of A. guerreronis, well adapted to survive and develop in areas with relatively high temperatures, where that pest prevails.

IB Theory and the Entry of MNCs in Brazil from 1850 to 2007

This paper analyses the applicability of the main enterprise internationalization theories to the entry of the multinational corporations into Brazil, throughout five phases of Brazilian economy, from 1850 to nowadays. It seeks to verify the explanation power of each theory over the FDI flows in Brazil. It concludes that there is a contingency relation between the theories and the phases of the economy, and. it shows such relationship in a table. In addition, it concludes that the most powerful theory along the researched period was Dunning`s eclectic paradigm, mainly due to the Localization considerations. Theoretical propositions are put forward as a contribution to future research.