Abordagens complementares para problemas de p-medianas

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

Avaliação da diversidade genética entre acessos de mamoneira (Ricinus communis L.) por meio de caracteres morfoagronômicos

A divergência genética é um dos mais importantes parâmetros avaliados por melhoristas de plantas na fase inicial de um programa de melhoramento genético. O objetivo deste trabalho foi caracterizar 15 acessos de mamoneira por meio de caracteres morfoagronômicos. O experimento foi conduzido em Lavras, MG, no período de fevereiro a agosto de 2008. O delineamento experimental foi o de blocos ao acaso, com três repetições, e 25 plantas por parcela. Os caracteres avaliados foram: altura da planta, altura do caule, número de internódios, diâmetro do caule e número de racemos. Verificou-se a ocorrência de diferenças significativas pelo teste de F (P < 0,01), para o efeito de acessos para todas as variáveis estudadas. Foram estimadas as distâncias genéticas entre os acessos pelo método euclidiano. de acordo com o agrupamento, utilizando o método de Tocher e o método Hierárquico do Vizinho Mais Próximo, baseado na distância euclidiana houve a formação de quatro grupos distintos. Com base nos resultados obtidos neste trabalho, recomendam-se os cruzamentos entre acessos dos grupos I e IV, II e IV, e III e IV.

Vortex lattice of a long superconducting wire with a columnar defect

In the present work we study a long superconducting wire with a columnar defect in the presence of an applied magnetic field. The cross section of the cylinder is assumed to be circular. The field is taken uniform and parallel to the cylinder axis. We use the London theory to investigate the vortex lattice inside the wire. Although this theory is valid in the limit of low vortex density, that is, when the nearest neighbor vortex distance is much larger than the coherence length, we can obtain a reasonable qualitative description of lattice properties. We calculate: (1) the vortex lattice structure using the simulated annealing technique; (2) the magnetization curve as a function of the applied field.

Integração de modelos de localização a sistemas de informações geográficas

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

Sol phase and sol-gel transition in SnO2 colloidal suspensions

The effect of concentration on the structure of SnO2 colloids in aqueous suspension, on their spatial correlation and on the gelation process was studied by small angle x-ray scattering (SAXS). The shape of the experimental SAXS curves varies with suspension concentration. For diluted suspensions ([SnO2] less than or equal to 0.13 mol L-1), SAXS results indicate the presence of colloidal fractal aggregates with an internal correlation length xi congruent to 20 Angstrom, without any noticeable spatial correlation between them. This suggests that the aggregates are spatially arranged without any significant interaction like in ideal gas structures. For higher concentrations ([SnO2] = 0.16, 0.32, and 0.64 mol L-1), the colloidal aggregates are larger (xi = 24 Angstrom) and exhibit a certain degree of spatial correlation between them. The pair correlation function corresponding to the sol with the highest concentration (0.92 mol L-1) reveals a rather strong short range order between aggregates, characteristic of a fluid-like structure, with an average nearest-neighbor distance between aggregates d(1) = 125 Angstrom and an average second-neighbor distance d(2) = 283 Angstrom. The pair distribution function remains essentially invariant during the sol-gel transition, suggesting that gelation involves the formation of a few points of connection between the aggregates resulting in a gel network constituted by essentially linear chains of clusters..

A structure-activity relationship study of quinone compounds with trypanocidal activity

A set of 25 quinone compounds with anti-trypanocidal activity was studied by using the density functional theory (DFT) method in order to calculate atomic and molecular properties to be correlated with the biological activity. The chemometric methods principal component analysis (PCA), hierarchical cluster analysis (HCA), stepwise discriminant analysis (SDA), Kth nearest neighbor (KNN) and soft independent modeling of class analogy (SIMCA) were used to obtain possible relationships between the calculated descriptors and the biological activity studied and to predict the anti-trypanocidal activity of new quinone compounds from a prediction set. Four descriptors were responsible for the separation between the active and inactive compounds: T-5 (torsion angle), QTS1 (sum of absolute values of the atomic charges), VOLS2 (volume of the substituent at region B) and HOMO-1 (energy of the molecular orbital below HOMO). These descriptors give information on the kind of interaction that occurs between the compounds and the biological receptor. The prediction study was done with a set of three new compounds by using the PCA, HCA, SDA, KNN and SIMCA methods and two of them were predicted as active against the Trypanosoma cruzi. (c) 2005 Elsevier SAS. All rights reserved.

Charge-orbital ordering and phase separation in the two-orbital model for manganites: Roles of Jahn-Teller phononic and Coulombic interactions

The main properties of realistic models for manganites are studied using analytic mean-field approximations and computational numerical methods, focusing on the two-orbital model with electrons interacting through Jahn-Teller (JT) phonons and/or Coulombic repulsions. Analyzing the model including both interactions by the combination of the mean-field approximation and the exact diagonalization method, it is argued that the spin-charge-orbital structure in the insulating phase of the purely JT-phononic model with a large Hund couphng J(H) is not qualitatively changed by the inclusion of the Coulomb interactions. As an important application of the present mean-held approximation, the CE-type antiferromagnetic state, the charge-stacked structure along the z axis, and (3x(2) - r(2))/(3y(2) - r(2))-type orbital ordering are successfully reproduced based on the JT-phononic model with large JH for the half-doped manganite, in agreement with recent Monte Carlo simulation results. Topological arguments and the relevance of the Heisenberg exchange among localized t(2g) spins explains why the inclusion of the nearest-neighbor Coulomb interaction does not destroy the charge stacking structure. It is also verified that the phase-separation tendency is observed both in purely JT-phononic (large JH) and purely Coulombic models in the vicinity of the hole undoped region, as long as realistic hopping matrices are used. This highlights the qualitative similarities of both approaches and the relevance of mixed-phase tendencies in the context of manganites. In addition, the rich and complex phase diagram of the two-orbital Coulombic model in one dimension is presented. Our results provide robust evidence that Coulombic and JT-phononic approaches to manganites are not qualitatively different ways to carry out theoretical calculations, but they share a variety of common features.

Methane and carbon dioxide seasonal cycles at urban Brazilian inland sites

Methane and carbon dioxide seasonal cycles during years 1998 and 1999 at two Brazilian urban and inland sites are presented. The mixing ratio averages over the studied period of time were 1.80 ppm CH4 and 384.7 ppm CO2. A comparison is made between continental averages and the averages of the three nearest global network background sites of NOAA-CMDL comprising Ascension Island, Namibia and Easter Island. Inland sites had 0.08 ppm or 4.9% more CH4 and 19.0 ppm or 4.9% more CO2 than background over the same time span. The CH4 summer minimum observed in remote sites was also detected inland. During the month of October 98 and 99 inland mixing ratios were frequently similar to background.

Contemporary pollen flow, mating patterns and effective population size inferred from paternity analysis in a small fragmented population of the Neotropical tree Copaifera langsdorffii Desf. (Leguminosae-Caesalpinioideae)

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

An objective reconstruction of the chain of contagion

North's clustering method, which is based on a much used ecological model, the nearest neighbor distance, was applied to the objective reconstruction of the chain of household-to-household transmission of variola minor (the mild form of smallpox). The discrete within-household outbreaks were considered as points which were ordered in a time sequence using a 10-40 day interval between introduction of the disease into a source household and a receptor household. The closer points in the plane were assumed to have a larger probability of being links of a chain of household-to-household spread of the disease. The five defining distances (Manhattan or city-block distance between presumptive source and receptor dwellings) were 100, 200, 300, 400 and 500 m. The subchain sets obtained with the five defining distances were compared with the subchains empirically reconstructed during the field study of the epidemic through direct investigation of personal contacts of the introductory cases with either introductory or subsequent cases from previously affected households. The criteria of fit of theoretical to empirical clusters were: (a) the number of clustered dwellings and subchains, (b) number of dwellings in a subchain and (c) position of dwellings in a subchain. The defining distance closet to the empirical findings was 200 m, which fully agrees with the travelling habits of the study population. Less close but acceptable approximations were obtained with 100, 300, 400 and 500 m. The latter two distances gave identical results, as if a clustering ceiling had been reached. It seems that North's clustering model may be used for an objective reconstruction of the chain of contagious whose links are discrete within-household outbreaks. © 1984.

Classical and quantal aspects of resonant normal forms

The Birkhoff-Gustavson normal form is employed to study separately chaos and resonances in a system with two degrees of freedom. In the integrable regime, tunnelling effects are appreciable when the nearest level spacings show oscillations. Tunnelling among states in the libration and rotation tori regions is also observed. The regularity of avoided crossings due to tunnelling indicates a collective effect and is associated with an isolated resonance. The spectral fluctuations also show a strong level correlation. The Husimi distribution, on the other hand, is insensitive to avoided crossings. An integrable approximation to the overlap of resonances is obtained and a theoretical description is given for an isolated cubic resonance plus a complex orbit. In the non-integrable regime chaos is stronger after overlapping and preferentially at low energies.

EXAFS and Raman spectroscopy study of binary indium fluoride glasses

Extended X-ray absorption fine spectroscopy (EXAFS) and Raman scattering studies of InF3-BaF2 and InF3-SrF2 binary glasses are reported. For all compositions, the local structure of the glasses is built with InF6 units. For all glasses studied, the indium neighbour's number and the In-F mean bond length are equal to the values of the InF3 crystalline phase (6 and 0.205 nm, respectively). © 1996 Chapman & Hall.

Mapeamento do contorno estrutural do embasamento da bacia sedimentar de Curitiba - PR

The sedimentary Curitiba basin is located in the Central-Southern part of the first Parananense plateau, and comprises Curitiba (PR), and part of the neighbour Municipalities (fig.1). It is supposed to be of Plio-Pleistocene age. It has a shallow sedimentary fulfillment, represented by the Guabirotuba formation (BIGARELLA and SALAMUNI, 1962) which is dristributed over a large area of about 3.000km2. The internal geometry, not entirely known yet, is actually object of detailed research, that shows its geological evolution to Cenozoic tectonic movements. For the purpose of this study the definition of the structural contour of the basement and their depo-centers is fundamental. This paper presents the results of the integration of surface and subsurface data, processed by statistical methods, which allowed a more precise definition of the morphostructural framework of the basement. For the analysis of the geological spacial data, specific softwares were used for statistical processing for trend surfaces analysis. The data used in this study are of following types: a) drilling logs for ground water; b) description of surface points of geological maps (CRPM, 1977); c) description of points of geotechnical drillings and down geological survey. The data of 223 drilling logs for ground water were selected out of 770 wells. The description files of 700 outcrops, as well as planialtimetric field data, were used for the localization of the basement outcrop. Thus, a matrix with five columns was set up: utm E-W (x) and utm N-S (y); surface altitude (z); altimetric cote of the contact between sedimentary rocks and the basement (k); isopachs (l). For the study of the basement limits, the analysis of surface trends of 2(nd) and 3(rd) degree polinomial for the altimetric data (figs. 2 and 3) were used. For the residuals the method of the inverse of the square of the distance (fig.4) was used. The adjustments and the explanations of the surfaces were made with the aid of multiple linear regressions. The analysis of 3rd degree polinomial trend surface (fig.3) confirmed that the basement tends to be more exposed towards NNW-SSE explaining better the data trend through an ellipse, which striking NE-SW and dipping SW axis coincides with the trough of the basin observed in the trending surface of the basement. The performed analysis and the respective images offer a good degree of certainty of the geometric model of the Curitiba Basin and of the morphostructure of its basement. The surface trend allows to sketch with a greater degree of confidence the structural contour of the topgraphic surface (figs. 5 and 6) and of the basement (figs. 7 and 8), as well as the delimitation of intermediate structural heights, which were responsible for isolated and assymmetric depocenters. These details are shown in the map of figures 9 and 10. Thus, the Curitiba Basin is made up by a structural trough stretching NE-SW, with maximum preserved depths of about 80m, which are separated by heights and depocenters striking NW-SE (fig. 11). These structural features seems to have been controlled by tectonic reactivation during the Tertiary (HASUI, 1990) and which younger dissection was conditioned by neotectonic processes (SALAMUNI and EBERT, 1994).

Smooth landscape solvent dynamics in electron transfer reactions

Solvent effects play a major role in controlling electron-transfer reactions. The solvent dynamics happens on a very high-dimensional surface, and this complex landscape is populated by a large number of minima. A critical problem is to understand the conditions under which the solvent dynamics can be represented by a single collective reaction coordinate. When this unidimensional representation is valid, one recovers the successful Marcus theory. In this study the approach used in a previous work [V. B. P. Leite and J. N. Onuchic; J. Phys. Chem. 100, 7680 (1996)] is extended to treat a more realistic solvent model, which includes energy correlation. The dynamics takes place in a smooth and well behaved landscape. The single shell of solvent molecules around a cavity is described by a two-dimensional system with periodic boundary conditions with nearest neighbor interaction. It is shown how the polarization-dependent effects can be inferred. The existence of phase transitions depends on a factor y proportional to the contribution from the two parameters of the model. For the present model, γ suggests the existence of weak kinetic phase transitions, which are used in the analysis of solvent effects in charge-transfer reactions. © 1999 American Institute of Physics.

Relaxation effects on the negatively charged Mg impurity in zincblende GaN

The electronic structure of Mg impurity in zincblende (c-)GaN is investigated by using the ab initio full potential linear-augmented plane-wave method and the local density-functional approximation. Full geometry optimization calculations, including nearest and next-nearest neighbor displacements, are performed for the impurity in the neutral and negatively charged states. A value of 190 ± 10 meV was obtained for the Franck-Condon shift to the thermal energy, which is in good agreement with that observed in recent low temperature photoluminescence and Hall-effect measurements. We conclude that the nearest and next-nearest neighbors of the Mg impurity replacing Ga in C-GaN undergo outward relaxations which play an important role in the determination of the center acceptor energies.