Approximation to density functional theory for the calculation of band gaps of semiconductors

The local-density approximation (LDA) together with the half occupation (transitionstate) is notoriously successful in the calculation of atomic ionization potentials. When it comes to extended systems, such as a semiconductor infinite system, it has been very difficult to find a way to half ionize because the hole tends to be infinitely extended (a Bloch wave). The answer to this problem lies in the LDA formalism itself. One proves that the half occupation is equivalent to introducing the hole self-energy (electrostatic and exchange correlation) into the Schrodinger equation. The argument then becomes simple: The eigenvalue minus the self-energy has to be minimized because the atom has a minimal energy. Then one simply proves that the hole is localized, not infinitely extended, because it must have maximal self-energy. Then one also arrives at an equation similar to the self- interaction correction equation, but corrected for the removal of just 1/2 electron. Applied to the calculation of band gaps and effective masses, we use the self- energy calculated in atoms and attain a precision similar to that of GW, but with the great advantage that it requires no more computational effort than standard LDA.

Social interaction as a heuristic for combinatorial optimization problems

We investigate the performance of a variant of Axelrod's model for dissemination of culture-the Adaptive Culture Heuristic (ACH)-on solving an NP-Complete optimization problem, namely, the classification of binary input patterns of size F by a Boolean Binary Perceptron. In this heuristic, N agents, characterized by binary strings of length F which represent possible solutions to the optimization problem, are fixed at the sites of a square lattice and interact with their nearest neighbors only. The interactions are such that the agents' strings (or cultures) become more similar to the low-cost strings of their neighbors resulting in the dissemination of these strings across the lattice. Eventually the dynamics freezes into a homogeneous absorbing configuration in which all agents exhibit identical solutions to the optimization problem. We find through extensive simulations that the probability of finding the optimal solution is a function of the reduced variable F/N(1/4) so that the number of agents must increase with the fourth power of the problem size, N proportional to F(4), to guarantee a fixed probability of success. In this case, we find that the relaxation time to reach an absorbing configuration scales with F(6) which can be interpreted as the overall computational cost of the ACH to find an optimal set of weights for a Boolean binary perceptron, given a fixed probability of success.

Nonclassical correlation in NMR quadrupolar systems

The existence of quantum correlation (as revealed by quantum discord), other than entanglement and its role in quantum-information processing (QIP), is a current subject for discussion. In particular, it has been suggested that this nonclassical correlation may provide computational speedup for some quantum algorithms. In this regard, bulk nuclear magnetic resonance (NMR) has been successfully used as a test bench for many QIP implementations, although it has also been continuously criticized for not presenting entanglement in most of the systems used so far. In this paper, we report a theoretical and experimental study on the dynamics of quantum and classical correlations in an NMR quadrupolar system. We present a method for computing the correlations from experimental NMR deviation-density matrices and show that, given the action of the nuclear-spin environment, the relaxation produces a monotonic time decay in the correlations. Although the experimental realizations were performed in a specific quadrupolar system, the main results presented here can be applied to whichever system uses a deviation-density matrix formalism.

Chromic materials for responsive surface-enhanced resonance Raman scattering systems: a nanometric pH sensor

The use of chromic materials for responsive surface-enhanced resonance Raman scattering (SERRS) based nanosensors is reported. The potential of nano-chromic SERRS is demonstrated with the use of the halochrome methyl yellow to fabricate an ultrasensitive pH optical sensor. Some of the challenges of the incorporation of chromic materials with metal nanostructures are addressed through the use of computational calculations and a comparison to measured SERRS and surface-enhanced Raman scattering (SERS) spectra is presented. A strong correlation between the measured SERRS and the medium's proton concentration is demonstrated for the pH range 2-6. The high sensitivity achieved by the use of resonance Raman conditions is shown through responsive SERRS measurements from only femtolitres of volume and with the concentration of the reporting molecules approaching the single molecule regime.

Fault Detection in Power Distribution Systems Using Automated Integration of Computational Intelligence Tools

The main purpose of this paper is to present architecture of automated system that allows monitoring and tracking in real time (online) the possible occurrence of faults and electromagnetic transients observed in primary power distribution networks. Through the interconnection of this automated system to the utility operation center, it will be possible to provide an efficient tool that will assist in decisionmaking by the Operation Center. In short, the desired purpose aims to have all tools necessary to identify, almost instantaneously, the occurrence of faults and transient disturbances in the primary power distribution system, as well as to determine its respective origin and probable location. The compilations of results from the application of this automated system show that the developed techniques provide accurate results, identifying and locating several occurrences of faults observed in the distribution system.

Hybrid modeling of convective laminar flow in a permeable tube associated with the cross-flow process

The confined flows in tubes with permeable surfaces arc associated to tangential filtration processes (microfiltration or ultrafiltration). The complexity of the phenomena do not allow for the development of exact analytical solutions, however, approximate solutions are of great interest for the calculation of the transmembrane outflow and estimate of the concentration, polarization phenomenon. In the present work, the generalized integral transform technique (GITT) was employed in solving the laminar and permanent flow in permeable tubes of Newtonian and incompressible fluid. The mathematical formulation employed the parabolic differential equation of chemical species conservation (convective-diffusive equation). The velocity profiles for the entrance region flow, which are found in the connective terms of the equation, were assessed by solutions obtained from literature. The velocity at the permeable wall was considered uniform, with the concentration at the tube wall regarded as variable with an axial position. A computational methodology using global error control was applied to determine the concentration in the wall and concentration boundary layer thickness. The results obtained for the local transmembrane flux and the concentration boundary layer thickness were compared against others in literature. (C) 2007 Elsevier B.V. All rights reserved.

Verification of a mixed high-order accurate DNS code for laminar turbulent transition by the method of manufactured solutions

This paper presents results on a verification test of a Direct Numerical Simulation code of mixed high-order of accuracy using the method of manufactured solutions (MMS). This test is based on the formulation of an analytical solution for the Navier-Stokes equations modified by the addition of a source term. The present numerical code was aimed at simulating the temporal evolution of instability waves in a plane Poiseuille flow. The governing equations were solved in a vorticity-velocity formulation for a two-dimensional incompressible flow. The code employed two different numerical schemes. One used mixed high-order compact and non-compact finite-differences from fourth-order to sixth-order of accuracy. The other scheme used spectral methods instead of finite-difference methods for the streamwise direction, which was periodic. In the present test, particular attention was paid to the boundary conditions of the physical problem of interest. Indeed, the verification procedure using MMS can be more demanding than the often used comparison with Linear Stability Theory. That is particularly because in the latter test no attention is paid to the nonlinear terms. For the present verification test, it was possible to manufacture an analytical solution that reproduced some aspects of an instability wave in a nonlinear stage. Although the results of the verification by MMS for this mixed-order numerical scheme had to be interpreted with care, the test was very useful as it gave confidence that the code was free of programming errors. Copyright (C) 2009 John Wiley & Sons, Ltd.

Wavelet-Galerkin method for one-dimensional elastoplasticity and damage problems: Constitutive modeling and computational aspects

This work presents an analysis of the wavelet-Galerkin method for one-dimensional elastoplastic-damage problems. Time-stepping algorithm for non-linear dynamics is presented. Numerical treatment of the constitutive models is developed by the use of return-mapping algorithm. For spacial discretization we can use wavelet-Galerkin method instead of standard finite element method. This approach allows to locate singularities. The discrete formulation developed can be applied to the simulation of one-dimensional problems for elastic-plastic-damage models. (C) 2007 Elsevier Inc. All rights reserved.

A 2-D Delaunay refinement algorithm using an initial prerefinement from the boundary mesh

An improvement to the quality bidimensional Delaunay mesh generation algorithm, which combines the mesh refinement algorithms strategy of Ruppert and Shewchuk is proposed in this research. The developed technique uses diametral lenses criterion, introduced by L. P. Chew, with the purpose of eliminating the extremely obtuse triangles in the boundary mesh. This method splits the boundary segment and obtains an initial prerefinement, and thus reducing the number of necessary iterations to generate a high quality sequential triangulation. Moreover, it decreases the intensity of the communication and synchronization between subdomains in parallel mesh refinement.

Finite element computational modeling of externally bonded CFRP composites flexural behavior in RC beams

This paper focuses on the flexural behavior of RC beams externally strengthened with Carbon Fiber Reinforced Polymers (CFRP) fabric. A non-linear finite element (FE) analysis strategy is proposed to support the beam flexural behavior experimental analysis. A development system (QUEBRA2D/FEMOOP programs) has been used to accomplish the numerical simulation. Appropriate constitutive models for concrete, rebars, CFRP and bond-slip interfaces have been implemented and adjusted to represent the composite system behavior. Interface and truss finite elements have been implemented (discrete and embedded approaches) for the numerical representation of rebars, interfaces and composites.

Computational evaluation of flexural toughness of FRC and fracture properties of plain concrete

In this paper, a computational tool concerning the computation of flexural and fracture toughness of cement based composites is presented. Firstly, RILEM`s (Reunion Internationale des Laboratoires d`Essais de Materiaux) recommendations related to the analysis of FRC in three-point bend tests are discussed in their relevant aspects regarding the computational implementations. The determination of other mechanical properties such as the Young modulus has been added to the program. Taking this into account, a new formulation based on displacements is used. In the second part of the paper, the determination of fracture properties of concrete, such as the fracture energy, G(F) , and the fracture toughness, K-IC(S), is discussed regarding the computational strategies used in the implementations. Several features whereby anterior data can be reanalyzed, obtained from other standards and recommendations, have been incorporated into the program, therefore allowing comparative studies and back analysis activities.

Numerical solution of the two-phase expansion of a metastable flashing liquid jet using the dispersion-controlled dissipative scheme

This paper presents a study of the stationary phenomenon of superheated or metastable liquid jets, flashing into a two-dimensional axisymmetric domain, while in the two-phase region. In general, the phenomenon starts off when a high-pressure, high-temperature liquid jet emerges from a small nozzle or orifice expanding into a low-pressure chamber, below its saturation pressure taken at the injection temperature. As the process evolves, crossing the saturation curve, one observes that the fluid remains in the liquid phase reaching a superheated condition. Then, the liquid undergoes an abrupt phase change by means of an oblique evaporation wave. Across this phase change the superheated liquid becomes a two-phase high-speed mixture in various directions, expanding to supersonic velocities. In order to reach the downstream pressure, the supersonic fluid continues to expand, crossing a complex bow shock wave. The balance equations that govern the phenomenon are mass conservation, momentum conservation, and energy conservation, plus an equation-of-state for the substance. A false-transient model is implemented using the shock capturing scheme: dispersion-controlled dissipative (DCD), which was used to calculate the flow conditions as the steady-state condition is reached. Numerical results with computational code DCD-2D vI have been analyzed. Copyright (C) 2009 John Wiley & Sons, Ltd.

Flow Visualization in Arteriovenous Fistula and Aneurysm Using Computational Fluid Dynamics

The arteriovenous fistula (AVF) is characterized by enhanced blood flow and is the most widely used vascular access for chronic haemodialysis (Sivanesan et al., 1998). A large proportion of the AVF late failures are related to local haemodynamics (Sivanesan et al., 1999a). As in AVF, blood flow dynamics plays an important role in growth, rupture, and surgical treatment of aneurysm. Several techniques have been used to study the flow patterns in simplified models of vascular anastomose and aneurysm. In the present investigation, Computational Fluid Dynamics (CFD) is used to analyze the flow patterns in AVF and aneurysm through the velocity waveform obtained from experimental surgeries in dogs (Galego et al., 2000), as well as intra-operative blood flow recordings of patients with radiocephalic AVF ( Sivanesan et al., 1999b) and physiological pulses (Aires, 1991), respectively. The flow patterns in AVF for dog and patient surgeries data are qualitatively similar. Perturbation, recirculation and separation zones appeared during cardiac cycle, and these were intensified in the diastole phase for the AVF and aneurysm models. The values of wall shear stress presented in this investigation of AVF and aneurysm models oscillated in the range that can both cause damage to endothelial cells and develop atherosclerosis.

Computational Method to Determine Reflected Ultrasonic Signals From Arbitrary-Geometry Targets

A computational method based on the impulse response and on the discrete representation computational concept is proposed for the determination of the echo responses from arbitrary-geometry targets. It is supposed that each point of the transducer aperture can be considered as a source radiating hemispherical waves to the reflector. The local interaction with each of the hemispherical waves at the reflector surface can be modeled as a plane wave impinging on a planar surface, using the respective reflection coefficient. The method is valid for all field regions and can be performed for any excitation waveform radiated from an arbitrary acoustic aperture. The effects of target geometry, position, and material on both the amplitude and the shape of the echo response are studied. The model is compared with experimental results obtained using broadband transducers together with plane and cylindrical concave rectangular reflectors (aluminum, brass, and acrylic), as well as a circular cavity placed on a plane surface, in a water medium. The method can predict the measured echoes accurately. This paper shows an improved approach of the method, considering the reflection coefficient for all incident hemispherical waves arriving at each point of the target surface.