Integrated X-ray crystallography, optical and computational methods in studies of structure and luminescence of new synthesized complexes of lanthanides with ligands derived from 2,6-diformylpyridine

The reaction of 2,6-diformylpyridine-bis(benzoylhydrazone) [dfpbbh] and 2,6-diformylpyridine-bis(4-phenylsemicarbazone) [dfpbpsc] with lanthanides salts yielded the new chelates complexes [Eu(dfpbpsc-H +) 2]NO 3 (1), [Dy(fbhmp) 2][Dy(dfpbbh-2H +) 2]·2EtOH·2H 2O (fbhmp = 2-formylbenzoylhydrazone-6-methoxide-pyridine; Ph = phenyl; Py = pyridine; Et = ethyl) and [Er 2(dfpbbh-2H +) 2(μ-NO 3)(H 2O) 2(OH)]·H 2O. X-ray diffraction analysis was employed for the structural characterization of the three chelate complexes. In the case of complex 1, optical, synthetic and computational methods were also exploited for ground state structure determinations and triplet energy level of the ligand and HOMO-LUMO calculations, as well as for a detailed study of its luminescence properties. © 2010 Elsevier Ltd. All rights reserved.

Integrating open source codes for solid modeling and automatic mesh generation in FEM applications

The applications of the Finite Element Method (FEM) for three-dimensional domains are already well documented in the framework of Computational Electromagnetics. However, despite the power and reliability of this technique for solving partial differential equations, there are only a few examples of open source codes available and dedicated to the solid modeling and automatic constrained tetrahedralization, which are the most time consuming steps in a typical three-dimensional FEM simulation. Besides, these open source codes are usually developed separately by distinct software teams, and even under conflicting specifications. In this paper, we describe an experiment of open source code integration for solid modeling and automatic mesh generation. The integration strategy and techniques are discussed, and examples and performance results are given, specially for complicated and irregular volumes which are not simply connected. © 2011 IEEE.

The fractional-nonlinear robotic manipulator: Modeling and dynamic simulations

In this paper, we applied the Riemann-Liouville approach and the fractional Euler-Lagrange equations in order to obtain the fractional-order nonlinear dynamics equations of a two link robotic manipulator. The aformentioned equations have been simulated for several cases involving: integer and non-integer order analysis, with and without external forcing acting and some different initial conditions. The fractional nonlinear governing equations of motion are coupled and the time evolution of the angular positions and the phase diagrams have been plotted to visualize the effect of fractional order approach. The new contribution of this work arises from the fact that the dynamics equations of a two link robotic manipulator have been modeled with the fractional Euler-Lagrange dynamics approach. The results reveal that the fractional-nonlinear robotic manipulator can exhibit different and curious behavior from those obtained with the standard dynamical system and can be useful for a better understanding and control of such nonlinear systems. © 2012 American Institute of Physics.

The biodiesel market and public policy: a comparative analysis of Argentina and Brazil

Includes bibliography

Three-dimensional modeling and highly refined mesh generation of the aorta artery and its tunics

This paper describes strategies and techniques to perform modeling and automatic mesh generation of the aorta artery and its tunics (adventitia, media and intima walls), using open source codes. The models were constructed in the Blender package and Python scripts were used to export the data necessary for the mesh generation in TetGen. The strategies proposed are able to provide meshes of complicated and irregular volumes, with a large number of mesh elements involved (12,000,000 tetrahedrons approximately). These meshes can be used to perform computational simulations by Finite Element Method (FEM). © Published under licence by IOP Publishing Ltd.

Triplet entropy analysis of hemagglutinin and neuraminidase sequences measures influenza virus phylodynamics

The influenza virus has been a challenge to science due to its ability to withstand new environmental conditions. Taking into account the development of virus sequence databases, computational approaches can be helpful to understand virus behavior over time. Furthermore, they can suggest new directions to deal with influenza. This work presents triplet entropy analysis as a potential phylodynamic tool to quantify nucleotide organization of viral sequences. The application of this measure to segments of hemagglutinin (HA) and neuraminidase (NA) of H1N1 and H3N2 virus subtypes has shown some variability effects along timeline, inferring about virus evolution. Sequences were divided by year and compared for virus subtype (H1N1 and H3N2). The nonparametric Mann-Whitney test was used for comparison between groups. Results show that differentiation in entropy precedes differentiation in GC content for both groups. Considering the HA fragment, both triplet entropy as well as GC concentration show intersection in 2009, year of the recent pandemic. Some conclusions about possible flu evolutionary lines were drawn. © 2013 Elsevier B.V.

The production of statistical data and information in the Caribbean: proposals for increasing efficiency in this sphere

Includes bibliography

Observation of the rare B-s(0)->mu(+)mu(-) decay from the combined analysis of CMS and LHCb data

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Gas-phase reactivity of protonated 2-oxazoline derivatives: mass spectrometry and computational studies

RATIONALE: Oxazolines have attracted the attention of researchers worldwide due to their versatility as carboxylic acid protecting groups, chiral auxiliaries, and ligands for asymmetric catalysis. Electrospray ionization tandem mass spectrometric (ESI-MS/MS) analysis of five 2-oxazoline derivatives has been conducted, in order to understand the influence of the side chain on the gas-phase dissociation of these protonated compounds under collision-induced dissociation (CID) conditions. METHODS: Mass spectrometric analyses were conducted in a quadrupole time-of-flight (Q-TOF) spectrometer fitted with electrospray ionization source. Protonation sites have been proposed on the basis of the gas-phase basicity, proton affinity, atomic charges, and a molecular electrostatic potential map obtained on the basis of the quantum chemistry calculations at the B3LYP/6-31 + G(d, p) and G2(MP2) levels. RESULTS: Analysis of the atomic charges, gas-phase basicity and proton affinities values indicates that the nitrogen atom is a possible proton acceptor site. On the basis of these results, two main fragmentation processes have been suggested: one taking place via neutral elimination of the oxazoline moiety (99 u) and another occurring by sequential elimination of neutral fragments with 72 u and 27 u. These processes should lead to formation of R+. CONCLUSIONS: The ESI-MS/MS experiments have shown that the side chain could affect the dissociation mechanism of protonated 2-oxazoline derivatives. For the compound that exhibits a hydroxyl at the lateral chain, water loss has been suggested to happen through an E2-type elimination, in an exothermic step. Copyright (C) 2012 John Wiley & Sons, Ltd.

Qualitative SEM/EDS analysis of microleakage and apical gap formation of adhesive root-filling materials

Objective: The aim of this study was to compare the correspondence between gap formation and apical microleakage in root canals filled with epoxy resin-based (AH Plus) combined or not with resinous primer or with a dimethacrylate-based root canal sealer (Epiphany). Material and Methods: Thirty-nine lower single-rooted human premolars were filled by the lateral condensation technique (LC) and immersed in a 50-wt% aqueous silver nitrate solution at 37 degrees C (24 h). After longitudinal sectioning, epoxy resin replicas were made from the tooth specimens. Both the replicas and the specimens were prepared for scanning electron microscopy (SEM). The gaps were observed in the replicas. Apical microleakage was detected in the specimens by SEM/energy dispersive spectroscopy (SEM/EDS). The data were analyzed statistically using an Ordinal Logistic Regression model and Analysis of Correspondence (alpha=0.05). Results: Epiphany presented more regions containing gaps between dentin and sealer (p<0.05). There was correspondence between the presence of gaps and microleakage (p<0.05). Microleakage was similar among the root-filling materials (p>0.05). Conclusions: The resinous primer did not improve the sealing ability of AH Plus sealer and the presence of gaps had an effect on apical microleakage for all materials.

Mechanical analysis of conventional and small diameter conical implant abutments

PURPOSE. The aim of the present study was to evaluate if a smaller morse taper abutment has a negative effect on the fracture resistance of implant-abutment connections under oblique compressive loads compared to a conventional abutment MATERIALS AND METHODS. Twenty morse taper conventional abutments (4.8 mm diameter) and smaller abutments (3.8 mm diameter) were tightened (20 Ncm) to their respective implants (3.5 x 11 mm) and after a 10 minute interval, implant/abutment assemblies were subjected to static compressive test, performed in a universal test machine with 1 mm/min displacement, at 45 degrees inclination. The maximum deformation force was determined. Data were statistically analyzed by student t test. RESULTS. Maximum deformation force of 4.8 mm and 3.8 mm abutments was approximately 95.33 kgf and 95.25 kgf, respectively, but no fractures were noted after mechanical test. Statistical analysis demonstrated that the evaluated abutments were statistically similar (P=.230). CONCLUSION. Abutment measuring 3.8 mm in diameter (reduced) presented mechanical properties similar to 4.8 mm (conventional) abutments, enabling its clinical use as indicated. [J Adv Prosthodont 2012;4:158-61]

AGE INFLUENCE ON THE HEART RATE BEHAVIOR ON THE REST-EXERCICIO TRANSITION: AN ANALYSIS BY DELTAS AND LINEAR REGRESSION

Background: Changes in heart rate during rest-exercise transition can be characterized by the application of mathematical calculations, such as deltas 0-10 and 0-30 seconds to infer on the parasympathetic nervous system and linear regression and delta applied to data range from 60 to 240 seconds to infer on the sympathetic nervous system. The objective of this study was to test the hypothesis that young and middle-aged subjects have different heart rate responses in exercise of moderate and intense intensity, with different mathematical calculations. Methods: Seven middle-aged men and ten young men apparently healthy were subject to constant load tests (intense and moderate) in cycle ergometer. The heart rate data were submitted to analysis of deltas (0-10, 0-30 and 60-240 seconds) and simple linear regression (60-240 seconds). The parameters obtained from simple linear regression analysis were: intercept and slope angle. We used the Shapiro-Wilk test to check the distribution of data and the "t" test for unpaired comparisons between groups. The level of statistical significance was 5%. Results: The value of the intercept and delta 0-10 seconds was lower in middle age in two loads tested and the inclination angle was lower in moderate exercise in middle age. Conclusion: The young subjects present greater magnitude of vagal withdrawal in the initial stage of the HR response during constant load exercise and higher speed of adjustment of sympathetic response in moderate exercise.

Modeling and identification of freeplay nonlinearity

A nonlinear analysis is performed for the purpose of identification of the pitch freeplay nonlinearity and its effect on the type of bifurcation of a two degree-of-freedom aeroelastic system. The databases for the identification are generated from experimental investigations of a pitch-plunge rigid airfoil supported by a nonlinear torsional spring. Experimental data and linear analysis are performed to validate the parameters of the linearized equations. Based on the periodic responses of the experimental data which included the flutter frequency and its third harmonics, the freeplay nonlinearity is approximated by a polynomial expansion up to the third order. This representation allows us to use the normal form of the Hopf bifurcation to characterize the type of instability. Based on numerical integrations, the coefficients of the polynomial expansion representing the freeplay nonlinearity are identified. Published by Elsevier Ltd.

Robust statistical modeling using the Birnbaum-Saunders-t distribution applied to insurance

In this paper, we carry out robust modeling and influence diagnostics in Birnbaum-Saunders (BS) regression models. Specifically, we present some aspects related to BS and log-BS distributions and their generalizations from the Student-t distribution, and develop BS-t regression models, including maximum likelihood estimation based on the EM algorithm and diagnostic tools. In addition, we apply the obtained results to real data from insurance, which shows the uses of the proposed model. Copyright (c) 2011 John Wiley & Sons, Ltd.

Cyclic Voltammetry and Computational Chemistry Studies on the Evaluation of the Redox Behavior of Parabens and other Analogues

Parabens are antimicrobial preservatives widely used in pharmaceutical, cosmetic and food industries. The alkyl chain connected to the ester group defines some important physicochemical characteristics of these compounds, including the partition coefficient and redox properties. The voltammetric and computational analyses were carried out in order to evaluate the redox behavior of these compounds and other phenolic analogues. A strong correlation between chemical substituents inductive effects of parabens with redox potentials was observed. Using cyclic voltammetry and glassy carbon working electrode, only one irreversible anodic peak was observed around 0.8 V for methylparaben (MP), ethylparaben (EP), propylparaben (PP), butylparaben (BP), benzylparaben (BzP) and p-substituted phenolic analogues. The electrodonating inductive effect of alkyl groups was demonstrated by the anodic oxidation potential shift to lower values as the carbon number increases and, therefore the parabens (and other phenolic analogues) oxidation processes to the quinonoidic forms showed great dependence on the substituent pattern.