Design of Gaussian basis sets to the theoretical interpretation of IR-spectrum of hexaaquachromium (III) ion, tetraoxochromium (IV) ion, and tetraoxochromium (VI) ion

The Generator Coordinate Hartree-Fock (GCHF) method is employed to design 16s, 16s10p, 24s17p13d, 25s17p13d, and 26s17p Gaussian basis sets for the H ((2)S), O ((3)P), O(2-) ((1)S), Cr(3+) ((4)F), Cr(4+) ((3)F), and Cr(6+) ((1)S) atomic species. These basis sets are then contracted to (4s) for H ((2)S), (6s4p) for O ((3)P), and O(2-) ((1)S), (986p3d) for Cr(3+) ((4)F), (10s8p3d) for Cr(4+) ((3)F), and (13s7p) for Cr(6+) (1S) by a standard procedure. For evaluation of the quality of those basis sets in molecular calculations, we have accomplished studies of total and orbital (HOMO and HOMO-1) energies at the HF-Roothaan level for the molecular species of our interest. The results obtained with the contracted basis sets are compared to the values obtained with our extended basis sets and to the standard 6-311G basis set from literature. Finally, the contracted basis sets are enriched with polarization function and then utilized in the theoretical interpretation of IR-spectrum of hexaaquachromium (III) ion, [Cr(H(2)O)(6)](3+), tetraoxochromium (IV) ion, [CrO(4)](4-), and tetraoxochromium (VI) ion, [CrO(4)](2-). The respective theoretical harmonic frequencies and IR-intensities were computed at the density functional theory (DFT) level. In the DFT calculations we employed the Becke's 1988 functional using the LYP correlation functional. The comparison between the results obtained and the corresponding experimental values indicates a very good description of the IR-spectra of the molecular ions studied, and that the GCHF method is still a legitimate alternative for selection of Gaussian basis sets. (C) 2003 Elsevier B.V. All rights reserved.

Economic design of two-stage (X)over-bar charts: the Markov chain approach

When the (X) over bar chart is in use, samples are regularly taken from the process, and their means are plotted on the chart. In some cases, it is too expensive to obtain the X values, but not the values of a correlated variable Y. This paper presents a model for the economic design of a two-stage control chart, that is. a control chart based on both performance (X) and surrogate (Y) variables. The process is monitored by the surrogate variable until it signals an out-of-control behavior, and then a switch is made to the (X) over bar chart. The (X) over bar chart is built with central, warning. and action regions. If an X sample mean falls in the central region, the process surveillance returns to the (Y) over bar chart. Otherwise. The process remains under the (X) over bar chart's surveillance until an (X) over bar sample mean falls outside the control limits. The search for an assignable cause is undertaken when the performance variable signals an out-of-control behavior. In this way, the two variables, are used in an alternating fashion. The assumption of an exponential distribution to describe the length of time the process remains in control allows the application of the Markov chain approach for developing the cost function. A study is performed to examine the economic advantages of using performance and surrogate variables. (C) 2003 Elsevier B.V. All rights reserved.

A cost optimization-based design of precast concrete floors using genetic algorithms

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Benzocaine loaded biodegradable poly-(D,L-lactide-co-glycolide) nanocapsules: factorial design and characterization

Local anesthetics are able to induce pain relief since they bind to the sodium channel of excitable membranes, blocking the influx of sodium ions and the propagation of the nervous impulse. Benzocaine (BZC) is a local anesthetic that presents limited application in topical formulations due to its low water-solubility. This study aimed to develop polymeric nanocapsules as a drug delivery system for the local anesthetic benzocaine (BZC). To do so, BZC loaded poly(D,L-lactide-co-glycolide) (PLGA) nanocapsules were prepared using the nanoprecipitation method and were characterized. The factorial experimental design was used to study the influence of four different independent variables oil response to nanocapsules drug loading. The physical characteristics of PLGA nanocapsules were evaluated by analyzing the particle size, the polydispersion index and the zeta potential, using a particle size analyzer. The results of the optimized formulation showed a size distribution with a polydispersity index of 0.12. an average diameter of 123 nm, zeta potential of -33.6 mV and a drug loading of more than 69%. The release profiles showed a significant difference in the release behavior for the pure drug in solution when compared with that containing benzocaine loaded PLGA nanocapsules. Thus, the prepared nonocapsules described here may be of clinical importance in both the processes of stabilization and delivery of benzocaine for pain treatment. (c) 2009 Elsevier B.V. All rights reserved.

Design of novel iron compounds as potential therapeutic agents against tuberculosis

In the search for new therapeutic tools against tuberculosis two novel iron complexes, [Fe(L-H)3], with 3-aminoquinoxaline-2-carbonitrile N(1),N(4)-dioxide derivatives (L) as ligands, were synthesized, characterized by a combination of techniques, and in vitro evaluated. Results were compared with those previously reported for two analogous iron complexes of other ligands of the same family of quinoxaline derivatives. In addition, the complexes were studied by cyclic voltammetry and EPR spectroscopy. Cyclic voltammograms of the iron compounds showed several cathodic processes which were attributed to the reduction of the metal center (Fe(III)/Fe(II)) and the coordinated ligand. EPR signals were characteristic of magnetically isolated high-spin Fe(III) in a rhombic environment and arise from transitions between m(s) = +/- 1/2 (geff-9) or m(s) = +/- 3/2 (g(eff)similar to 4.3) states. Mossbauer experiments showed hyperfine parameters that are typical of high-spin Fe(III) ions in a not too distorted environment. The novel complexes showed in vitro growth inhibitory activity on Mycobacterium tuberculosis H(37)Rv (ATCC 27294), together with very low unspecific cytotoxicity on eukaryotic cells (cultured murine cell line J774). Both complexes showed higher inhibitory effects on M. tuberculosis than the "second-line" therapeutic drugs. (C) 2010 Elsevier B.V. All rights reserved.

Expert system for hot forging design

Planning hot forging processes is a time-consuming activity with high costs involved because of the trial-and-error iterative methods used to design dies and to choose equipment and process conditions. Some processes demand many months to produce forged parts with controlled shapes, dimensions and microstructure. This paper shows how expert systems can help engineers to reduce the time needed to design precision forged parts and dies from machined parts. The software ADHFD interfacing MS Visual Basic v.5.0 and SolidEdge v.3.0 was used to design flashless hot forged gears, chosen from families of gears. © 1998 Elsevier Science S.A. All rights reserved.

Design studies of the magnetic properties of structural materials affecting the magnetic field of high-homogeneity superconducting magnets

Austenitic stainless steel presents phase changes caused by heat treatment and welding processes. Because it represents a problem in the design of high-homogeneity magnets, we have been studying the magnetic properties of Ti alloys for their use instead of stainless steel as structural material for superconducting magnet construction. In this work, we present the comparative study of the influence of magnetic properties of steel and Ti alloys on the magnetic-field homogeneity of a superconducting coil through numerical calculation using the measured magnetic properties. © 2001 Elsevier Science B.V. All rights reserved.

Economic design of a Vp X̄ chart

We develop an economic model for X̄ control charts having all design parameters varying in an adaptive way, that is, in real time considering current sample information. In the proposed model, each of the design parameters can assume two values as a function of the most recent process information. The cost function is derived and it provides a device for optimal selection of the design parameters. Through a numerical example one can foresee the savings that the developed model possibly provides. © 2001 Elsevier Science B.V. All rights reserved.

Archives information publishing new design in post-custodial regime: The National Archives Experience Digital Vaults

The uses of Information and Communication Technologies (ICT) and Web environments for creation, treatment and availability of information have supported the emergence of new social-cultural patterns represented by convergences in textual, image and audio languages. This paper describes and analyzes the National Archives Experience Digital Vaults as a digital publishing web environment and as a cultural heritage. It is a complex system - synthesizer of information design options at information setting, provides new aesthetic aspects, but specially enlarges the cognition of the subjects who interact with the environment. It also enlarges the institutional spaces that guard the collective memory beyond its role of keeping the physical patrimony collected there. Digital Vaults lies as a mix of guide and interactive catalogue to be dealt in a ludic way. The publishing design of the information held on the Archives is meant to facilitate access to knowledge. The documents are organized in a dynamic and not chronological way. They are not divided in fonds or distinct categories, but in controlled interaction of documents previously indexed and linked by the software. The software creates information design and view of documental content that can be considered a new paradigm in Information Science and are part of post-custodial regime, independent from physical spaces and institutions. Information professionals must be prepared to understand and work with the paradigmatic changes described and represented by the new hybrid digital environments; hence the importance of this paper. Cyberspace interactivity between user and the content provided by the environment design provide cooperation, collaboration and sharing knowledge actions, all features of networks, transforming culture globally. © 2011 - IOS Press and the authors. All rights reserved.

Property rights and the rural land market in Latin America

Includes bibliography

Chile: is the fee for non-use of water rights effective?

Includes bibliography

Design, synthesis and biological evaluation of new aryl thiosemicarbazone as antichagasic candidates

The present work reports on the synthesis, biological assaying and docking studies of a series of 12 aryl thiosemicarbazones, which were planned to act over two main enzymes, cruzain and trypanothione reductase. These enzymes are used as targets of trypanocidal activity in Chagas disease control with a minimal mutagenic profile. Three p-nitroaromatic thiosemicarbazones showed high activity against Trypanosoma cruzi in in vitro assays (IC50 < 57 μM), and no mutagenic profile was observed in micronucleous tests. Although the in vitro inhibition test showed that 10-μM doses of eight compounds inhibited cruzain activity, no correlation was found between cruzain inhibition and trypanocidal activity. © 2013 Elsevier Masson SAS. All rights reserved.

The rights-based approach to social protection in Latin America: From rhetoric to practice

This paper aims to contribute to developing the normative framework for rights-based social protection systems and discusses lessons learned in some emblematic programmes implemented in Latin America which have sought to advance a rights approach. The paper emphasizes the added value of the rights-based approach and describes the normative content of the right to social security. It then describes the basic elements of a rights-based approach and examines how it is operationalized in the design, implementation and evaluation of landmark social protection programmes in the region. The paper seeks to demonstrate that, despite the large gap that still exists between the rhetoric of a human rights approach and its implementation in specific policies, there have been significant achievements in some countries in Latin America. It argues that some of the good practices in the region can serve as policy examples to follow elsewhere. The paper concludes with a number of public policy recommendations with a view to consolidating the rights perspective in social protection programmes.

Influence of abutment-to-fixture design on reliability and failure mode of all-ceramic crown systems

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

Economic design of Shewhart control charts for monitoring autocorrelated data with skip sampling strategies

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)