Quantum chemical topological analysis of hydrogen bonding in HX…HX and CH3X…HX dimers (X = Br, Cl, F)

We present a systematic investigation of the nature and strength of the hydrogen bonding in HX···HX and CH3X…HX (X = Br, Cl and F) dimers using ab initio MP2/aug-cc-pVTZ calculations in the framework of the quantum theory of atoms in molecules (QTAIM) and electron localisation functions (ELFs) methods. The electron density of the complexes has been characterised, and the hydrogen bonding energy, as well as the QTAIM and ELF parameters, is consistent, providing deep insight into the origin of the hydrogen bonding in these complexes. It was found that in both linear and angular HX…HX and CH3X…HX dimers, F atoms form stronger HB than Br and Cl, but they need short (∼2 Å) X…HX contacts.

Analysis on the formation of a FRC by flux measurements and MHD simulations

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Geometrical parameter analysis of a high-sensitivity fiber optic angular displacement sensor

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Analysis of oxy-fuel combustion as an alternative to combustion with air in metal reheating furnaces

Using oxygen instead of air in a burning process is at present being widely discussed as an option to reduce CO2 emissions. One of the possibilities is to maintain the combustion reaction at the same energy release level as burning with air, which reduces fuel consumption and the emission rates of CO2. A thermal simulation was made for metal reheating furnaces, which operate at a temperature in the range of 1150-1250 degrees C, using natural gas with a 5% excess of oxygen, maintaining fixed values for pressure and combustion temperature. The theoretical results show that it is possible to reduce the consumption of fuel, and this reduction depends on the amount of heat that can be recovered during the air pre-heating process. The analysis was further conducted by considering the 2012 costs of natural gas and oxygen in Brazil. The use of oxygen showed to be economically viable for large furnaces that operate with conventional heat recovering systems (those that provide pre-heated air at temperatures near 400 degrees C). (C) 2014 Elsevier Ltd. All rights reserved.

The application of neural networks to the analysis of dissolved gases in insulating oil used in transformers

The state of insulating oils used in transformers is determined through the accomplishment of physical-chemical tests, which determine the state of the oil, as well as the chromatography test, which determines possible faults in the equipment. This article concentrate on determining, from a new methodology, a relationship among the variation of the indices obtained from the physical-chemical tests with those indices supplied by the chromatography tests.The determination of the relationship among the tests is accomplished through the application of neural networks. From the data obtained by physical-chemical tests, the network is capable to determine the relationship among the concentration of the main gases present in a certain sample, which were detected by the chromatography tests.More specifically, the proposed approach uses neural networks of perceptron type constituted of multiple layers. After the process of network training, it is possible to determine the existent relationship between the physical-chemical tests and the amount of gases present in the insulating oil.

Flashover phenomenon: an analysis with influence of the thickness of the layer pollution of the high voltage polluted insulators

Results of the analysis of dynamic behavior of flashover phenomenon on the high voltage-polluted insulators are presented. These results were taken from a mathematical and an experimental model that introduce the variable thickness influence of the layer pollution deposited on the high-voltage insulator surface. Analysis of the flashover was done by way of introducing a variation in the thickness of the channel of Obenaus' model, simulating a layer pollution of variable thickness. The objective was to obtain a better reproduction of the real layer pollution deposited on the insulator that works in the polluted regions. Two types of thickness variations were used: a sudden variation, using a step; and a soft variation, using a ramp; that were put along the way of the discharge. Comparison between the mathematical and experimental models showed that introduction of a ramp makes Obenaus' model more efficient in analyzing behavior of flashover phenomenon.

Stress distribution in bone simulation model with pre-angled implants

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Aeroelastic Analysis of a Typical Section Using of Shape memory wire actuator

Shape memory alloys (SMAs) provide a compact and effective actuation for a variety of mechanical systems. In this paper, a numerical simulation study of a three degree of-freedom airfoil, subjected to two-dimensional incompressible inviscid flow using a SMA is presented. SMA wire actuators are used to control the flap movement of a wing section. Through the thermo-mechanical constitutive equation of the SMA proposed by Brison, we simulate numerically the behavior of a double SMA wire actuator. Two SMA actuators are used: one to move the flap down and the other to move the flap up. Through the numerical results conducted in the present study, the behavior and characteristics of an SMA actuator with two SMA wires are shown the effectiveness of the SMA actuator. In conclusion, this paper shows the feasibility of using SMA wire actuators for flap movement, with success

Numerical analysis of a modified evacuated tubes solar collector

The need for renewable energy sources, facing the consequences of Climate Change, results in growing investment for solar collectors’ use. Research in this field has accompanied this expansion and evacuated tube solar collector stands as an important study focus. Thus, several works have been published for representing the stratification of the fluid inside the tubes and the reservoir, as well as analytical modeling for the heat flow problem. Based on recent publications, this paper proposes the study of solar water heating with evacuated tubes, their operation characteristics and operating parameters. To develop this work, a computational tool will be used - in this case, the application of computational fluid dynamics (CFD) software. In possession of the implemented model, a numerical simulation will be performed to evaluate the behavior of the fluid within this solar collector and possible improvements to be applied in the model.

First-principles simulation of elastic constants and electronic properties of GaN

The electronic and structural properties and elastic constants of the wurtzite phase of GaN, was investigated by computer simulation at Density Functional Theory level, with B3LYP and B3PW hybrid functional. The electronic properties were investigated through the analysis of the band structures and density of states, and the mechanical properties were studied through the calculus of the elastic constants: C11, C33, C44, C12, and C13. The results show that the maximum of the valence band and the minimum of the conduction band are both located at the Γ point, indicating that GaN is a direct band gap semiconductor. The following constants were obtained for B3LYP and B3PW (in brackets): C11 = 366.9 [372.4], C33 = 390.9 [393.4], C44 = 99.1 [96.9], C12 = 143.6 [155.2], and C13 = 107.6 [121.4].

Performance Analysis of Sparse Traffic Grooming in WDM Mesh Networks

Sparse traffic grooming is a practical problem to be addressed in heterogeneous multi-vendor optical WDM networks where only some of the optical cross-connects (OXCs) have grooming capabilities. Such a network is called as a sparse grooming network. The sparse grooming problem under dynamic traffic in optical WDM mesh networks is a relatively unexplored problem. In this work, we propose the maximize-lightpath-sharing multi-hop (MLS-MH) grooming algorithm to support dynamic traffic grooming in sparse grooming networks. We also present an analytical model to evaluate the blocking performance of the MLS-MH algorithm. Simulation results show that MLSMH outperforms an existing grooming algorithm, the shortest path single-hop (SPSH) algorithm. The numerical results from analysis show that it matches closely with the simulation. The effect of the number of grooming nodes in the network on the blocking performance is also analyzed.

Simulation of Ground-Water Flow in the Cedar River Alluvial Aquifer Flow System, Cedar Rapids, Iowa Scientific

The Cedar River alluvial aquifer is the primary source of municipal water in the Cedar Rapids, Iowa, area. Since 1992, the U.S. Geological Survey, in cooperation with the City of Cedar Rapids, has investigated the hydrogeology and water quality of the Cedar River alluvial aquifer. This report describes a detailed analysis of the ground-water flow system in the alluvial aquifer, particularly near well field areas. The ground-water flow system in the Cedar Rapids area consists of two main components, the unconsolidated Quaternary deposits and the underlying carbonate bedrock that has a variable fracture density. Quaternary deposits consist of eolian sand, loess, alluvium, and glacial till. Devonian and Silurian bedrock aquifers overlie the Maquoketa Shale (Formation) of Ordovician age, a regional confining unit. Ground-water and surface-water data were collected during the study to better define the hydrogeology of the Cedar River alluvial aquifer and Devonian and Silurian aquifers. Stream stage and discharge, ground-water levels, and estimates of aquifer hydraulic properties were used to develop a conceptual ground-water flow model and to construct and calibrate a model of the flow system. This model was used to quantify the movement of water between the various components of the alluvial aquifer flow system and provide an improved understanding of the hydrology of the alluvial aquifer.

Distance software: design and analysis of distance sampling surveys for estimating population size

1. Distance sampling is a widely used technique for estimating the size or density of biological populations. Many distance sampling designs and most analyses use the software Distance. 2. We briefly review distance sampling and its assumptions, outline the history, structure and capabilities of Distance, and provide hints on its use. 3. Good survey design is a crucial prerequisite for obtaining reliable results. Distance has a survey design engine, with a built-in geographic information system, that allows properties of different proposed designs to be examined via simulation, and survey plans to be generated. 4. A first step in analysis of distance sampling data is modeling the probability of detection. Distance contains three increasingly sophisticated analysis engines for this: conventional distance sampling, which models detection probability as a function of distance from the transect and assumes all objects at zero distance are detected; multiple-covariate distance sampling, which allows covariates in addition to distance; and mark–recapture distance sampling, which relaxes the assumption of certain detection at zero distance. 5. All three engines allow estimation of density or abundance, stratified if required, with associated measures of precision calculated either analytically or via the bootstrap. 6. Advanced analysis topics covered include the use of multipliers to allow analysis of indirect surveys (such as dung or nest surveys), the density surface modeling analysis engine for spatial and habitat-modeling, and information about accessing the analysis engines directly from other software. 7. Synthesis and applications. Distance sampling is a key method for producing abundance and density estimates in challenging field conditions. The theory underlying the methods continues to expand to cope with realistic estimation situations. In step with theoretical developments, state-of- the-art software that implements these methods is described that makes the methods accessible to practicing ecologists.

Analysis, manufacture and characterization of Ni/Cu functionally graded structures

In this work, an experimental and numerical analysis and characterization of functionally graded structures (FGSs) is developed. Nickel (Ni) and copper (Cu) materials are used as basic materials in the numerical modeling and experimental characterization. For modeling, a MATLAB finite element code is developed, which allows simulation of harmonic and modal analysis considering the graded finite element formulation. For experimental characterization, Ni-Cu FGSs are manufactured by using spark plasma sintering technique. Hardness and Young's modulus are found by using microindentation and ultrasonic measurements, respectively. The effective gradation of Ni/Cu FGS is addressed by means of optical microscopy, energy dispersive spectrometry, scanning electron microscopy and hardness testing. For the purpose of comparing modeling and experimental results, the hardness curve, along the gradation direction, is used for identifying the gradation profile; accordingly, the experimental hardness curve is used for approximating the Young's modulus variation and the graded finite element modeling is used for verification. For the first two resonance frequency values, a difference smaller than 1% between simulated and experimental results is obtained. (C) 2012 Elsevier Ltd. All rights reserved.

A general framework for multi-compartmental analysis of drug chemotherapy dynamics in human immunodeficiency virus type-1 infected individuals

An optimal control strategy for the highly active antiretroviral therapy associated to the acquired immunodeficiency syndrome should be designed regarding a comprehensive analysis of the drug chemotherapy behavior in the host tissues, from major viral replication sites to viral sanctuary compartments. Such approach is critical in order to efficiently explore synergistic, competitive and prohibitive relationships among drugs and, hence, therapy costs and side-effect minimization. In this paper, a novel mathematical model for HIV-1 drug chemotherapy dynamics in distinct host anatomic compartments is proposed and theoretically evaluated on fifteen conventional anti-retroviral drugs. Rather than interdependence between drug type and its concentration profile in a host tissue, simulated results suggest that such profile is importantly correlated with the host tissue under consideration. Furthermore, the drug accumulative dynamics are drastically affected by low patient compliance with pharmacotherapy, even when a single dose lacks. (C) 2012 Elsevier Inc. All rights reserved.