Transition-metal 13-atom clusters assessed with solid and surface-biased functionals

First-principles density-functional theory studies have reported open structures based on the formation of double simple-cubic (DSC) arrangements for Ru(13), Rh(13), Os(13), and Ir(13), which can be considered an unexpected result as those elements crystallize in compact bulk structures such as the face-centered cubic and hexagonal close-packed lattices. In this work, we investigated with the projected augmented wave method the dependence of the lowest-energy structure on the local and semilocal exchange-correlation (xc) energy functionals employed in density-functional theory. We found that the local-density approximation (LDA) and generalized-gradient formulations with different treatment of the electronic inhomogeneities (PBE, PBEsol, and AM05) confirm the DSC configuration as the lowest-energy structure for the studied TM(13) clusters. A good agreement in the relative total energies are obtained even for structures with small energy differences, e. g., 0.10 eV. The employed xc functionals yield the same total magnetic moment for a given structure, i.e., the differences in the bond lengths do not affect the moments, which can be attributed to the atomic character of those clusters. Thus, at least for those systems, the differences among the LDA, PBE, PBEsol, and AM05 functionals are not large enough to yield qualitatively different results. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3577999]

Direct Solid-Phase Optical Measurements in Flow Systems: A Review

Measurements based on absorption, reflectance, or luminescence of molecular species or complex ions can be carried out directly on a solid support simultaneously to the retention of the analyte. The use of this strategy in flow-based systems is advantageous in view of the reproducible handling of solutions in retention and elution steps of the analyte. This approach can be exploited to increase sensitivity, minimize reagent consumption as well as waste generation, improve selectivity or for simultaneous determination based on selective retention or differences in sorption rates of the analytes. This review focuses on the main characteristics of direct solid-phase measurements in flow systems, including the discussion of advantages and limitations and practical guidelines to the successful implementation of this approach. Selected applications in diverse fields, such as pharmaceutical, food, and environmental analysis are discussed.

The notion of structure and the information records of the documentary systems

Assuming as a starting point the acknowledge that the principles and methods used to build and manage the documentary systems are disperse and lack systematization, this study hypothesizes that the notion of structure, when assuming mutual relationships among its elements, promotes more organical systems and assures better quality and consistency in the retrieval of information concerning users` matters. Accordingly, it aims to explore the fundamentals about the records of information and documentary systems, starting from the notion of structure. In order to achieve that, it presents basic concepts and relative matters to documentary systems and information records. Next to this, it lists the theoretical subsides over the notion of structure, studied by Benveniste, Ferrater Mora, Levi-Strauss, Lopes, Penalver Simo, Saussure, apart from Ducrot, Favero and Koch. Appropriations that have already been done by Paul Otlet, Garcia Gutierrez and Moreiro Gonzalez. In Documentation come as a further topic. It concludes that the adopted notion of structure to make explicit a hypothesis of real systematization achieves more organical systems, as well as it grants pedagogical reference to the documentary tasks.

Information from managing information systems as a fundamental element to support decision-making in hospitals

This article deals with the activity of defining information of hospital systems as fundamental for choosing the type of information systems to be used and also the organizational level to be supported. The use of hospital managing information systems improves the user`s decision -making process by allowing control report generation and following up the procedures made in the hospital as well.

Robust STATCOM control for the stabilisation of fixed-speed wind turbines during low voltages

This paper presents a robust voltage control scheme for fixed-speed wind generators using a static synchronous compensator (STATCOM) controller. To enable a linear and robust control framework with structured uncertainty, the overall system is represented by a linear part plus a nonlinear part that covers an operating range of interest required to ensure stability during severe low voltages. The proposed methodology is flexible and readily applicable to larger wind farms of different configurations. The performance of the control strategy is demonstrated on a two area test system. Large disturbance simulations demonstrate that the proposed controller enhances voltage stability as well as transient stability of induction generators during low voltage ride through (LVRT) transients and thus enhances the LVRT capability. (C) 2011 Elsevier Ltd. All rights reserved.

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.

Robust state prediction for descriptor systems

This paper deals with the problem of state prediction for descriptor systems subject to bounded uncertainties. The problem is stated in terms of the optimization of an appropriate quadratic functional. This functional is well suited to derive not only the robust predictor for descriptor systems but also that for usual state-space systems. Numerical examples are included in order to demonstrate the performance of this new filter. (C) 2008 Elsevier Ltd. All rights reserved.

Modeling of Distributed Control Systems in Intelligent Building based on Colored Petri Nets

Distributed control systems consist of sensors, actuators and controllers, interconnected by communication networks and are characterized by a high number of concurrent process. This work presents a proposal for a procedure to model and analyze communication networks for distributed control systems in intelligent building. The approach considered for this purpose is based on the characterization of the control system as a discrete event system and application of coloured Petri net as a formal method for specification, analysis and verification of control solutions. With this approach, we develop the models that compose the communication networks for the control systems of intelligent building, which are considered the relationships between the various buildings systems. This procedure provides a structured development of models, facilitating the process of specifying the control algorithm. An application example is presented in order to illustrate the main features of this approach.

Efficient Modeling of Thin Wires in a Lossy Medium by Finite Elements Applied to Grounding Systems

A procedure is proposed to accurately model thin wires in lossy media by finite element analysis. It is based on the determination of a suitable element width in the vicinity of the wire, which strongly depends on the wire radius to yield accurate results. The approach is well adapted to the analysis of grounding systems. The numerical results of the application of finite element analysis with the suitably chosen element width are compared with both analytical results and those computed by a commercial package for the analysis of grounding systems, showing very good agreement.

Integrated analysis of cooling water systems: Modeling and experimental validation

Cooling towers are widely used in many industrial and utility plants as a cooling medium, whose thermal performance is of vital importance. Despite the wide interest in cooling tower design, rating and its importance in energy conservation, there are few investigations concerning the integrated analysis of cooling systems. This work presents an approach for the systemic performance analysis of a cooling water system. The approach combines experimental design with mathematical modeling. An experimental investigation was carried out to characterize the mass transfer in the packing of the cooling tower as a function of the liquid and gas flow rates, whose results were within the range of the measurement accuracy. Then, an integrated model was developed that relies on the mass and heat transfer of the cooling tower, as well as on the hydraulic and thermal interactions with a heat exchanger network. The integrated model for the cooling water system was simulated and the temperature results agree with the experimental data of the real operation of the pilot plant. A case study illustrates the interaction in the system and the need for a systemic analysis of cooling water system. The proposed mathematical and experimental analysis should be useful for performance analysis of real-world cooling water systems. (C) 2009 Elsevier Ltd. All rights reserved.

An extension of the Pitzer equation for the excess Gibbs energy of aqueous electrolyte systems to aqueous polyelectrolyte solutions

Pitzer`s equation for the excess Gibbs energy of aqueous solutions of low-molecular electrolytes is extended to aqueous solutions of polyelectrolytes. The model retains the original form of Pitzer`s model (combining a long-range term, based on the Debye-Huckel equation, with a short-range term similar to the virial equation where the second osmotic virial coefficient depends on the ionic strength). The extension consists of two parts: at first, it is assumed that a constant fraction of the monomer units of the polyelectrolyte is dissociated, i.e., that fraction does not depend on the concentration of the polyelectrolyte, and at second, a modified expression for the ionic strength (wherein each charged monomer group is taken into account individually) is introduced. This modification is to account for the presence of charged polyelectrolyte chains, which cannot be regarded as punctual charges. The resulting equation was used to correlate osmotic coefficient data of aqueous solutions of a single polyelectrolyte as well as of binary mixtures of a single polyelectrolyte and a salt with low-molecular weight. It was additionally applied to correlate liquid-liquid equilibrium data of some aqueous two-phase systems that might form when a polyelectrolyte and another hydrophilic but neutral polymer are simultaneously dissolved in water. A good agreement between the experimental data and the correlation result is observed for all investigated systems. (c) 2008 Elsevier B.V. All rights reserved.

A novel continuous time representation for the scheduling of pipeline systems with pumping yield rate constraints

Pipeline systems play a key role in the petroleum business. These operational systems provide connection between ports and/or oil fields and refineries (upstream), as well as between these and consumer markets (downstream). The purpose of this work is to propose a novel MINLP formulation based on a continuous time representation for the scheduling of multiproduct pipeline systems that must supply multiple consumer markets. Moreover, it also considers that the pipeline operates intermittently and that the pumping costs depend on the booster stations yield rates, which in turn may generate different flow rates. The proposed continuous time representation is compared with a previously developed discrete time representation [Rejowski, R., Jr., & Pinto, J. M. (2004). Efficient MILP formulations and valid cuts for multiproduct pipeline scheduling. Computers and Chemical Engineering, 28, 1511] in terms of solution quality and computational performance. The influence of the number of time intervals that represents the transfer operation is studied and several configurations for the booster stations are tested. Finally, the proposed formulation is applied to a larger case, in which several booster configurations with different numbers of stages are tested. (C) 2007 Elsevier Ltd. All rights reserved.

Probing Individual Quantum Dots: Noise in Self-Assembled Systems

In this work we explore the noise characteristics in lithographically-defined two terminal devices containing self-assembled InAs/InP quantum dots. The experimental ensemble of InAs dots show random telegraph noise (RTN) with tuneable relative amplitude-up to 150%-in well defined temperature and source-drain applied voltage ranges. Our numerical simulation indicates that the RTN signature correlates with a very low number of quantum dots acting as effective charge storage centres in the structure for a given applied voltage. The modulation in relative amplitude variation can thus be associated to the altered electrostatic potential profile around such centres and enhanced carrier scattering provided by a charged dot.

A Separation Principle for the Continuous-Time LQ-Problem With Markovian Jump Parameters

In this paper, we devise a separation principle for the finite horizon quadratic optimal control problem of continuous-time Markovian jump linear systems driven by a Wiener process and with partial observations. We assume that the output variable and the jump parameters are available to the controller. It is desired to design a dynamic Markovian jump controller such that the closed loop system minimizes the quadratic functional cost of the system over a finite horizon period of time. As in the case with no jumps, we show that an optimal controller can be obtained from two coupled Riccati differential equations, one associated to the optimal control problem when the state variable is available, and the other one associated to the optimal filtering problem. This is a separation principle for the finite horizon quadratic optimal control problem for continuous-time Markovian jump linear systems. For the case in which the matrices are all time-invariant we analyze the asymptotic behavior of the solution of the derived interconnected Riccati differential equations to the solution of the associated set of coupled algebraic Riccati equations as well as the mean square stabilizing property of this limiting solution. When there is only one mode of operation our results coincide with the traditional ones for the LQG control of continuous-time linear systems.

Water Resources Assessment at Piracicaba, Capivari and Jundiai River Basins: A Dynamic Systems Approach

The Piracicaba, Capivari, and Jundiai River Basins (RB-PCJ) are mainly located in the State of So Paulo, Brazil. Using a dynamics systems simulation model (WRM-PCJ) to assess water resources sustainability, five 50-year simulations were run. WRM-PCJ was developed as a tool to aid decision and policy makers on the RB-PCJ Watershed Committee. The model has 254 variables. The model was calibrated and validated using available information from the 80s. Falkenmark Water Stress Index went from 1,403 m(3) person (-aEuro parts per thousand 1) year (-aEuro parts per thousand 1) in 2004 to 734 m(3) P (-aEuro parts per thousand 1) year (-aEuro parts per thousand 1) in 2054, and Xu Sustainability Index from 0.44 to 0.20. In 2004, the Keller River Basin Development Phase was Conservation, and by 2054 was Augmentation. The three criteria used to evaluate water resources showed that the watershed is at crucial water resources management turning point. The WRM-PCJ performed well, and it proved to be an excellent tool for decision and policy makers at RB-PCJ.