Electronic structure calculations of ESR parameters of melanin units

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

Theoretical study of molecular and electronic structures of 5(1) knot systems: two-layered ONIOM calculations

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

Active power reserve for frequency control provided by distributed generators in distribution networks

In a smart grid environment, attention should be paid not only to the power supplied to satisfy loads and system losses but also to the services necessary to provide security and stability to the system: the so-called ancillary services. As they are well known the benefits that distributed generation can bring to electrical systems and to the environment, in this work the possibility that active power reserve for frequency control could be provided by distributed generators (DGs) in an efficient and economical way is explored. The proposed methodology was tested using the IEEE 34-bus distribution test system. The results show improvements in the capacity of the system for this ancillary service and decrease in system losses and payments of the distribution system operator to the DGs.

Representation of transmission lines: comparison of models and parameters distributed discrete parameters

A transmission line is characterized by the fact that its parameters are distributed along its length. This fact makes the voltages and currents along the line to behave like waves and these are described by differential equations. In general, the differential equations mentioned are difficult to solve in the time domain, due to the convolution integral, but in the frequency domain these equations become simpler and their solutions are known. The transmission line can be represented by a cascade of π circuits. This model has the advantage of being developed directly in the time domain, but there is a need to apply numerical integration methods. In this work a comparison of the model that considers the fact that the parameters are distributed (Universal Line Model) and the fact that the parameters considered concentrated along the line (π circuit model) using the trapezoidal integration method, and Simpson's rule Runge-Kutta in a single-phase transmission line length of 100 km subjected to an operation power. © 2003-2012 IEEE.

Development of CAN-based distributed control system for variable rate technology in agricultural machinery

The number of electronic devices connected to agricultural machinery is increasing to support new agricultural practices tasks related to the Precision Agriculture such as spatial variability mapping and Variable Rate Technology (VRT). The Distributed Control System (DCS) is a suitable solution for decentralization of the data acquisition system and the Controller Area Network (CAN) is the major trend among the embedded communications protocols for agricultural machinery and vehicles. The application of soil correctives is a typical problem in Brazil. The efficiency of this correction process is highly dependent of the inputs way at soil and the occurrence of errors affects directly the agricultural yield. To handle this problem, this paper presents the development of a CAN-based distributed control system for a VRT system of soil corrective in agricultural machinery. The VRT system is composed by a tractor-implement that applies a desired rate of inputs according to the georeferenced prescription map of the farm field to support PA (Precision Agriculture). The performance evaluation of the CAN-based VRT system was done by experimental tests and analyzing the CAN messages transmitted in the operation of the entire system. The results of the control error according to the necessity of agricultural application allow conclude that the developed VRT system is suitable for the agricultural productions reaching an acceptable response time and application error. The CAN-Based DCS solution applied in the VRT system reduced the complexity of the control system, easing the installation and maintenance. The use of VRT system allowed applying only the required inputs, increasing the efficiency operation and minimizing the environmental impact.

PB1908-27 Loss From Cornstalk Disease in Custer County, Nebraska, During the Winter of 1906-1907 (Distributed January 1908, Reprinted December 1930)

"Cornstalk disease" is the name given to the cause or causes of death of cattle allowed to run in fields of standing cornstalks from which the ears have been gathered. It is probable that "many different maladies have been included under this name." In Nebraska, however, there is such a similarity in the symptoms reported by the farmers that it seems probable that the great majority of the losses attributed to cornstalk disease are really due to some common cause. As to the exact nature of this cause nothing is known. However, various theories have been advanced, and methods of prevention or treatment based upon these theories have been described.

Hierarchy-Based Access Control in Distributed Environments

Access control is a fundamental concern in any system that manages resources, e.g., operating systems, file systems, databases and communications systems. The problem we address is how to specify, enforce, and implement access control in distributed environments. This problem occurs in many applications such as management of distributed project resources, e-newspaper and payTV subscription services. Starting from an access relation between users and resources, we derive a user hierarchy, a resource hierarchy, and a unified hierarchy. The unified hierarchy is then used to specify the access relation in a way that is compact and that allows efficient queries. It is also used in cryptographic schemes that enforce the access relation. We introduce three specific cryptography based hierarchical schemes, which can effectively enforce and implement access control and are designed for distributed environments because they do not need the presence of a central authority (except perhaps for set- UP).

Distributed Hybrid Agent Based Intrusion Detection and Real Time Response System

Wireless LANs are growing rapidly and security has always been a concern. We have implemented a hybrid system, which will not only detect active attacks like identity theft causing denial of service attacks, but will also detect the usage of access point discovery tools. The system responds in real time by sending out an alert to the network administrator.

Centralized vs. Distributed Connection Management Schemes under Different Traffic Patterns in Wavelength-Convertible Optical Networks

Centralized and Distributed methods are two connection management schemes in wavelength convertible optical networks. In the earlier work, the centralized scheme is said to have lower network blocking probability than the distributed one. Hence, much of the previous work in connection management has focused on the comparison of different algorithms in only distributed scheme or in only centralized scheme. However, we believe that the network blocking probability of these two connection management schemes depends, to a great extent, on the network traffic patterns and reservation times. Our simulation results reveal that the performance improvement (in terms of blocking probability) of centralized method over distributed method is inversely proportional to the ratio of average connection interarrival time to reservation time. After that ratio increases beyond a threshold, those two connection management schemes yield almost the same blocking probability under the same network load. In this paper, we review the working procedure of distributed and centralized schemes, discuss the tradeoff between them, compare these two methods under different network traffic patterns via simulation and give our conclusion based on the simulation data.

Effects of catalyst load in Pt and Pb-based catalysts using formic acid oxidation as a model

In this paper, we discuss the effects of catalyst load with respect to carbon powder for several Pt and Pb-based catalysts, using formic acid as a model molecule. The discussion is based on electrochemical tests, a complete morphological investigation and theoretical calculations. We show that the Pt and Pb-based catalysts presented activity in formic acid oxidation at very low catalyst loads (e.g., 0.5% in respect to the carbon content). Physical characterisations demonstrate that the electrodes are composed of separated phases of Pt and lead distributed in Pt nanometric-sized islands that are heterogeneously dispersed on the carbon support and Pb ultra-small particles homogeneously distributed throughout the entire carbon surface, as demonstrated by the microscopy studies. At high catalyst loads, very large clusters of Pb(x)O(y) could be observed. Electrochemical tests indicated an increase in the apparent resistance of the system (by a factor of 19.7 Omega) when the catalyst load was increased. The effect of lead in the materials was also studied by theoretical calculations (OFT). The main conclusion is that the presence of Pb atoms in the catalyst can improve the adsorption of formic acid in the catalytic system compared with a pure Pt-based catalyst. (C) 2011 Elsevier B.V. All rights reserved.

New insights on reaction pathway selectivity promoted by crown ether phase-transfer catalysis: Model ab initio calculations of nucleophilic fluorination

Crown ethers have the ability of solubilizing inorganic salts in apolar solvents and to promote chemical reactions by phase-transfer catalysis. However, details on how crown ethers catalyze ionic S(N)2 reactions and control selectivity are not well understood. In this work, we have used high level theoretical calculations to shed light on the details of phase-transfer catalysis mechanism of KF reaction with alkyl halides promoted by 18-crown-6. A complete analysis of the of the model reaction between KF(18-crown-6) and ethyl bromide reveals that the calculations can accurately predict the product ratio and the overall kinetics. Our results point out the importance of the K* ion and of the crown ether ring in determining product selectivity. While the K* ion favors the S(N)2 over the E2 anti pathway, the crown ether ring favors the S(N)2 over E2 syn route. The combination effects lead to a predicted 94% for the S(N)2 pathway in excellent agreement with the experimental value of 92%. A detailed analysis of the overall mechanism of the reaction under phase-transfer conditions also reveals that the KBr product generated in the nucleophilic fluorination acts as an inhibitor of the 18-crown-6 catalyst and it is responsible for the observed slow reaction rate. (C) 2012 Elsevier B.V. All rights reserved.

An integrated approach of software development and test processes to distributed teams

The Distributed Software Development (DSD) is a development strategy that meets the globalization needs concerned with the increase productivity and cost reduction. However, the temporal distance, geographical dispersion and the socio-cultural differences, increased some challenges and, especially, added new requirements related with the communication, coordination and control of projects. Among these new demands there is the necessity of a software process that provides adequate support to the distributed software development. This paper presents an integrated approach of software development and test that considers distributed teams peculiarities. The approach purpose is to offer support to DSD, providing a better project visibility, improving the communication between the development and test teams, minimizing the ambiguity and difficulty to understand the artifacts and activities. This integrated approach was conceived based on four pillars: (i) to identify the DSD peculiarities concerned with development and test processes, (ii) to define the necessary elements to compose the integrated approach of development and test to support the distributed teams, (iii) to describe and specify the workflows, artifacts, and roles of the approach, and (iv) to represent appropriately the approach to enable the effective communication and understanding of it.

Band structure calculations of InP wurtzite/zinc-blende quantum wells

Semiconductor nanowhiskers (NWs) made of III-V compounds exhibit great potential for technological applications. Controlling the growth conditions, such as temperature and diameter, it is possible to alternate between zinc-blende (ZB) and wurtzite (WZ) crystalline phases, giving origin to the so called polytypism. This effect has great influence in the electronic and optical properties of the system, generating new forms of confinement to the carriers. A theoretical model capable to accurately describe electronic and optical properties in these polytypical nanostructures can be used to study and develop new kinds of nanodevices. In this study, we present the development of a wurtzite/zinc-blende polytypical model to calculate the electronic band structure of nanowhiskers based on group theory concepts and the k.p method. Although the interest is in polytypical superlattices, the proposed model was applied to a single quantum well of InP to study the physics of the wurtzite/zinc-blende polytypism. By the analysis of our results, some trends can be predicted: spatial carriers' separation, predominance of perpendicular polarization (xy plane) in the luminescence spectra, and interband transition blueshifts with strain. Also, a possible range of values for the wurtzite InP spontaneous polarization is suggested. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4767511]

CYP2C9 and VKORC1 Polymorphisms Are Differently Distributed in the Brazilian Population According to Self-Declared Ethnicity or Genetic Ancestry

Background: Warfarin-dosing pharmacogenetic algorithms have presented different performances across ethnicities, and the impact in admixed populations is not fully known. Aims: To evaluate the CYP2C9 and VKORC1 polymorphisms and warfarin-predicted metabolic phenotypes according to both self-declared ethnicity and genetic ancestry in a Brazilian general population plus Amerindian groups. Methods: Two hundred twenty-two Amerindians (Tupinikin and Guarani) were enrolled and 1038 individuals from the Brazilian general population who were self-declared as White, Intermediate (Brown, Pardo in Portuguese), or Black. Samples of 274 Brazilian subjects from Sao Paulo were analyzed for genetic ancestry using an Affymetrix 6.0 (R) genotyping platform. The CYP2C9*2 (rs1799853), CYP2C9*3 (rs1057910), and VKORC1 g.-1639G>A (rs9923231) polymorphisms were genotyped in all studied individuals. Results: The allelic frequency for the VKORC1 polymorphism was differently distributed according to self-declared ethnicity: White (50.5%), Intermediate (46.0%), Black (39.3%), Tupinikin (40.1%), and Guarani (37.3%) (p < 0.001), respectively. The frequency of intermediate plus poor metabolizers (IM + PM) was higher in White (28.3%) than in Intermediate (22.7%), Black (20.5%), Tupinikin (12.9%), and Guarani (5.3%), (p < 0.001). For the samples with determined ancestry, subjects carrying the GG genotype for the VKORC1 had higher African ancestry and lower European ancestry (0.14 +/- 0.02 and 0.62 +/- 0.02) than in subjects carrying AA (0.05 +/- 0.01 and 0.73 +/- 0.03) (p = 0.009 and 0.03, respectively). Subjects classified as IM + PM had lower African ancestry (0.08 +/- 0.01) than extensive metabolizers (0.12 +/- 0.01) (p = 0.02). Conclusions: The CYP2C9 and VKORC1 polymorphisms are differently distributed according to self-declared ethnicity or genetic ancestry in the Brazilian general population plus Amerindians. This information is an initial step toward clinical pharmacogenetic implementation, and it could be very useful in strategic planning aiming at an individual therapeutic approach and an adverse drug effect profile prediction in an admixed population.

URANS calculations for smooth circular cylinder flow in a wide range of Reynolds Numbers: solution verification and validation

The flow around circular smooth fixed cylinder in a large range of Reynolds numbers is considered in this paper. In order to investigate this canonical case, we perform CFD calculations and apply verification & validation (V&V) procedures to draw conclusions regarding numerical error and, afterwards, assess the modeling errors and capabilities of this (U)RANS method to solve the problem. Eight Reynolds numbers between Re = 10 and Re 5 x 10(5) will be presented with, at least, four geometrically similar grids and five discretization in time for each case (when unsteady), together with strict control of iterative and round-off errors, allowing a consistent verification analysis with uncertainty estimation. Two-dimensional RANS, steady or unsteady, laminar or turbulent calculations are performed. The original 1994 k - omega SST turbulence model by Menter is used to model turbulence. The validation procedure is performed by comparing the numerical results with an extensive set of experimental results compiled from the literature. [DOI: 10.1115/1.4007571]