Electronic, structural, and transport properties of Ni-doped graphene nanoribbons

We have investigated the electronic and transport properties of zigzag Ni-adsorbed graphene nanoribbons (Ni/GNRs) using ab initio calculations. We find that the Ni adatoms lying along the edge of zigzag GNRs represent the energetically most stable configuration, with an energy difference of approximately 0.3 eV when compared to the adsorption in the middle of the ribbon. The carbon atoms at the ribbon edges still present nonzero magnetic moments as in the pristine GNR even though there is a quenching by a factor of almost five in the value of the local magnetic moments at the C atoms bonded to the Ni. This quenching decays relatively fast and at approximately 9 A from the Ni adsorption site the magnetic moments have already values close to the pristine ribbon. At the opposite edge and at the central carbon atoms the changes in the magnetic moments are negligible. The energetic preference for the antiparallel alignment between the magnetization at the opposite edges of the ribbon is still maintained upon Ni adsorption. We find many Ni d-related states within an energy window of 1 eV above and below the Fermi energy, which gives rise to a spin-dependent charge transport. These results suggest the possibility of manufacturing spin devices based on GNRs doped with Ni atoms.

Possible hyperdeformed band in (36)Ar observed in (12)C+(24)Mg elastic scattering

Fifteen strongly oscillating angular distributions of the elastic scattering of (12)C + (24)Mg at energies around the Coulomb barrier (E(c.m). = 10.67-16.00 MeV) are reproduced by adding five Breit-Wigner resonance terms to the l = 2, 4, 6, 7, and 8 elastic S matrix. The nonresonant, background elastic scattering S matrix S(l)(0) is calculated using the Sao Paulo potential. The J = 2, 4, 6, 7, and 8 (h) over bar molecular resonances fit well into a rotational molecular band, together with other higher lying resonances observed in the (16)O + (20)Ne elastic scattering. We propose that the presently observed, largely deformed molecular band corresponds to the hyperdeformed band, which has been found previously in alpha-cluster calculations, as well as in a new Nilsson model calculation. Systematic study of its possible clusterizations predicts the preference of the (12)C + (24)Mg and (16)O + (20)Ne molecular structure, in accordance with our present results.

Sodium distribution in mixed alkali K-Na metaphosphate glasses

The local order and distribution of Na in the mixed alkali metaphosphate glasses K(x)Na(1-x)PO(3) were analyzed, with the aim to identify segregation or a random mixture of both cation species. X-Ray photoelectron spectroscopy and several nuclear magnetic resonance (NMR) techniques were applied, including (31)P and (23)Na high-resolution spectroscopy, (23)Na triple quantum-MAS NMR, rotational echo double resonance between (31)P and (23)Na, and (23)Na NMR spin echo decay. The structural picture emerging from these results reveals the similarity in the local Na environments in the glasses but also subtle structural adjustments with increasing degree of K replacement. While both cations are intimately mixed at the atomic scale, the (23)Na spin echo decay data suggest a detectable like-cation preference in the spatial distribution of the ions. These structural properties are consistent with those determined in Li-Rb metaphosphates, indicating that the origin of the mixed alkali effect observed in the conductivity of Na-K metaphosphate glasses may also be explained by structurally blocked ion diffusion.

Theory of nitride oxide adsorption on transition metal (111) surfaces: a first-principles investigation

In this work, we report a density functional theory study of nitric oxide (NO) adsorption on close-packed transition metal (TM) Rh(111), Ir(111), Pd(111) and Pt(111) surfaces in terms of adsorption sites, binding mechanism and charge transfer at a coverage of Theta(NO) = 0.25, 0.50, 0.75 monolayer (ML). Based on our study, an unified picture for the interaction between NO and TM(111) and site preference is established, and valuable insights are obtained. At low coverage (0.25 ML), we find that the interaction of NO/TM(111) is determined by an electron donation and back-donation process via the interplay between NO 5 sigma/2 pi* and TM d-bands. The extent of the donation and back-donation depends critically on the coordination number (adsorption sites) and TM d-band filling, and plays an essential role for NO adsorption on TM surfaces. DFT calculations shows that for TMs with high d-band filling such as Pd and Pt, hollow-site NO is energetically the most favorable, and top-site NO prefers to tilt away from the normal direction. While for TMs with low d-band filling (Rh and Ir), top-site NO perpendicular to the surfaces is energetically most favorable. Electronic structure analysis show that irrespective of the TM and adsorption site, there is a net charge transfer from the substrate to the adsorbate due to overwhelming back-donation from the TM substrate to the adsorbed NO molecules. The adsorption-induced change of the work function with respect to bare surfaces and dipole moment is however site dependent, and the work function increases for hollow-site NO, but decreases for top-site NO, because of differences in the charge redistribution. The interplay between the energetics, lateral interaction and charge transfer, which is element dependent, rationalizes the structural evolution of NO adsorption on TM(111) surfaces in the submonolayer regime.

Role of the gp85/Trans-Sialidases in Trypanosoma cruzi Tissue Tropism: Preferential Binding of a Conserved Peptide Motif to the Vasculature In Vivo

Background: Transmitted by blood-sucking insects, the unicellular parasite Trypanosoma cruzi is the causative agent of Chagas' disease, a malady manifested in a variety of symptoms from heart disease to digestive and urinary tract dysfunctions. The reasons for such organ preference have been a matter of great interest in the field, particularly because the parasite can invade nearly every cell line and it can be found in most tissues following an infection. Among the molecular factors that contribute to virulence is a large multigene family of proteins known as gp85/trans-sialidase, which participates in cell attachment and invasion. But whether these proteins also contribute to tissue homing had not yet been investigated. Here, a combination of endothelial cell immortalization and phage display techniques has been used to investigate the role of gp85/trans-sialidase in binding to the vasculature. Methods: Bacteriophage expressing an important peptide motif (denominated FLY) common to all gp85/trans-sialidase proteins was used as a surrogate to investigate the interaction of this motif with the endothelium compartment. For that purpose phage particles were incubated with endothelial cells obtained from different organs or injected into mice intravenously and the number of phage particles bound to cells or tissues was determined. Binding of phages to intermediate filament proteins has also been studied. Findings and Conclusions: Our data indicate that FLY interacts with the endothelium in an organ-dependent manner with significantly higher avidity for the heart vasculature. Phage display results also show that FLY interaction with intermediate filament proteins is not limited to cytokeratin 18 (CK18), which may explain the wide variety of cells infected by the parasite. This is the first time that members of the intermediate filaments in general, constituted by a large group of ubiquitously expressed proteins, have been implicated in T. cruzi cell invasion and tissue homing.

Source populations in coastal crabs: parameters affecting egg production

Benthic marine invertebrates may form metapopulations connected via propagule dispersal. Conservation efforts often target potential source coastlines to indirectly benefit areas depending on allochthonous offspring production. Besides population density, adult size structure, sex ratio, brooding frequency and the proportion of breeding individuals may significantly influence the reproductive output of benthic populations, but these effects have seldom been tested. We used rocky shore crabs to assess the spatial variability of such parameters at relevant scales for conservation purposes and to test their consistency over 2 consecutive years; we then used the data to address whether bottom-up processes or biological interactions might explain the patterns observed. We decomposed egg production rates into their components for the 2 most abundant brachyuran species inhabiting the intertidal rocky habitat. Adult density and brooding frequency varied consistently among shores for both species and largely explained the overall spatial trends of egg production. Temporally consistent patterns also included among-shore differences in the size of ovigerous females of the grapsid Pachygrapsus transversus and between-bay differences in the fecundity of the spider crab Epialtus brasiliensis. Sex ratio was remarkably constant in both. We found no positive or negative correlations between adult density and brooding frequency to support either the existence of a component Allee effect (lack of mate encounters) or an effect of intra-specific competition. Likewise, shore-specific potential growth in P. transversus does not negatively correlate with frequency of ovigerous individuals, as would be expected under a critical balance between these 2 processes. The patterns observed suggest that bottom-up drivers may best explain spatial trends in the reproductive output of these species.

DOES THE CHRONOTYPE CLASSIFICATION NEED TO BE UPDATED? PRELIMINARY FINDINGS

Traditionally, chronotype classification is based on the Morningness-Eveningness Questionnaire (MEQ). It is implicit in the classification that intermediate individuals get intermediate scores to most of the MEQ questions. However, a small group of individuals has a different pattern of answers. In some questions, they answer as ""morning-types"" and in some others they answer as ""evening-types,"" resulting in an intermediate total score. ""Evening-type"" and ""Morning-type"" answers were set as A(1) and A(4), respectively. Intermediate answers were set as A(2) and A(3). The following algorithm was applied: Bimodality Index = (Sigma A(1) x Sigma A(4))(2) - (Sigma A(2) x Sigma A(3))(2). Neither-types that had positive bimodality scores were classified as bimodal. If our hypothesis is validated by objective data, an update of chronotype classification will be required. (Author correspondence: brunojm@ymail.com)

Colonization and extinction of land planarians (Platyhelminthes, Tricladida) in a Brazilian Atlantic Forest regrowth remnant

Long-term assessments of species assemblages are valuable tools for detecting species ecological preferences and their dispersal tracks, as well as for assessing the possible effects of alien species on native communities. Here we report a 50-year-long study on population dynamics of the four species of land flatworms (Platyhelminthes, Tricladida, Terricola) that have colonized or become extinct in a 70-year-old Atlantic Forest regrowth remnant through the period 1955-2006. On the one hand, the two initially most abundant species, which are native to the study site, Notogynaphallia ernesti and Geoplana multicolor have declined over decades and at present do not exist in the forest remnant. The extinction of these species is most likely related with their preference for open vegetation areas, which presently do not exist in the forest remnant. On the other hand, the neotropical Geoplaninae 1 and the exotic Endeavouria septemlineata were detected in the forest only very recently. The long-term study allowed us to conclude that Geoplaninae 1 was introduced into the study area, although it is only known from the study site. Endeavouria septemlineata, an active predator of the exotic giant African snail, is originally known from Hawaii. This land flatworm species was observed repeatedly in Brazilian anthropogenic areas, and this is the first report of the species in relatively well preserved native forest, which may be evidence of an ongoing adaptive process. Monitoring of its geographic spread and its ecological role would be a good practice for preventing potential damaging effects, since it also feeds on native mollusk fauna, as we observed in lab conditions.

Categories of manual asymmetry and their variation with advancing age

Manual asymmetries were analyzed in 18- to 63-year-old right-handers in different motor tasks. This analysis aimed at describing the asymmetry profile for each task and assessing their stability across ages. For this purpose, performance of the right and left hands were analyzed in the following aspects: simple reaction time, rate of sequential finger movements, maximum grip force, accuracy in anticipatory timing, rate of repetitive tapping, and rate of drawing movements. In addition, stability of manual preference across ages was assessed through the Edinburgh inventory (Oldfield, 1971). The results indicated different profiles of manual asymmetry, with identification of three categories across tasks: symmetric performance (asymmetry indices close to zero), inconsistent asymmetry (asymmetry indices variable in magnitude and direction), and consistent asymmetry (asymmetry indices favoring a single hand). The different profiles observed in the young adults were stable across ages with two exceptions: decreased lateral asymmetry for maximum grip force and increased asymmetry for sequential drawing in older individuals. These results indicate that manual asymmetries are task specific. Such task specificity is interpreted to be the result of different sensorimotor requirements imposed by each motor task in association with motor experiences accumulated over the lifetime. Analysis of manual preference showed that strength of preference for the right hand was greater in older individuals. (C) 2008 Elsevier Masson Srl. All rights reserved.

A flexible consensus scheme for multicriteria group decision making under linguistic assessments

The present paper proposes a flexible consensus scheme for group decision making, which allows one to obtain a consistent collective opinion, from information provided by each expert in terms of multigranular fuzzy estimates. It is based on a linguistic hierarchical model with multigranular sets of linguistic terms, and the choice of the most suitable set is a prerogative of each expert. From the human viewpoint, using such model is advantageous, since it permits each expert to utilize linguistic terms that reflect more adequately the level of uncertainty intrinsic to his evaluation. From the operational viewpoint, the advantage of using such model lies in the fact that it allows one to express the linguistic information in a unique domain, without losses of information, during the discussion process. The proposed consensus scheme supposes that the moderator can interfere in the discussion process in different ways. The intervention can be a request to any expert to update his opinion or can be the adjustment of the weight of each expert`s opinion. An optimal adjustment can be achieved through the execution of an optimization procedure that searches for the weights that maximize a corresponding soft consensus index. In order to demonstrate the usefulness of the presented consensus scheme, a technique for multicriteria analysis, based on fuzzy preference relation modeling, is utilized for solving a hypothetical enterprise strategy planning problem, generated with the use of the Balanced Scorecard methodology. (C) 2009 Elsevier Inc. All rights reserved.

Multicriteria analysis in decision making under information uncertainty

This paper presents results of research related to multicriteria decision making under information uncertainty. The Bell-man-Zadeh approach to decision making in a fuzzy environment is utilized for analyzing multicriteria optimization models (< X, M > models) under deterministic information. Its application conforms to the principle of guaranteed result and provides constructive lines in obtaining harmonious solutions on the basis of analyzing associated maxmin problems. This circumstance permits one to generalize the classic approach to considering the uncertainty of quantitative information (based on constructing and analyzing payoff matrices reflecting effects which can be obtained for different combinations of solution alternatives and the so-called states of nature) in monocriteria decision making to multicriteria problems. Considering that the uncertainty of information can produce considerable decision uncertainty regions, the resolving capacity of this generalization does not always permit one to obtain unique solutions. Taking this into account, a proposed general scheme of multicriteria decision making under information uncertainty also includes the construction and analysis of the so-called < X, R > models (which contain fuzzy preference relations as criteria of optimality) as a means for the subsequent contraction of the decision uncertainty regions. The paper results are of a universal character and are illustrated by a simple example. (c) 2007 Elsevier Inc. All rights reserved.

Estimating wave spectra from the motions of moored vessels: Experimental validation

The practicability of estimating directional wave spectra based on a vessel`s 1st order response has been recently addressed by several researchers. Different alternatives regarding statistical inference methods and possible drawbacks that could arise from their application have been extensively discussed, with an apparent preference for estimations based on Bayesian inference algorithms. Most of the results on this matter, however, rely exclusively on numerical simulations or at best on few and sparse full-scale measurements, comprising a questionable basis for validation purposes. This paper discusses several issues that have recently been debated regarding the advantages of Bayesian inference and different alternatives for its implementation. Among those are the definition of the best set of input motions, the number of parameters required for guaranteeing smoothness of the spectrum in frequency and direction and how to determine their optimum values. These subjects are addressed in the light of an extensive experimental campaign performed with a small-scale model of an FPSO platform (VLCC hull), which was conducted in an ocean basin in Brazil. Tests involved long and short crested seas with variable levels of directional spreading and also bimodal conditions. The calibration spectra measured in the tank by means of an array of wave probes configured the paradigm for estimations. Results showed that a wide range of sea conditions could be estimated with good precision, even those with somewhat low peak periods. Some possible drawbacks that have been pointed out in previous works concerning the viability of employing large vessels for such a task are then refuted. Also, it is shown that a second parameter for smoothing the spectrum in frequency may indeed increase the accuracy in some situations, although the criterion usually proposed for estimating the optimum values (ABIC) demands large computational effort and does not seem adequate for practical on-board systems, which require expeditious estimations. (C) 2009 Elsevier Ltd. All rights reserved.

Host suitability of Avena spp. genotypes to Meloidogyne incognita race 4

Host suitability of Avena spp. genotypes to Meloidogyne incognita race 4 The black oat (Avena strigosa), the white oat (A. sativa) and the Algerian oat (A. byzantina) have been widely used as cover crops under succession with soybean, cotton, bean, potato and carrot, which are crops highly damaged by Meloidogyne incognita. The management of M. incognita may have as a component the use of oat genotypes that reduce the nematode population density. Three greenhouse experiments were carried out in order to evaluate the host suitability of five genotypes of black oat (`CPAO 0010`, `Common`, `Embrapa 29`, `Embrapa 140` and `IPFA 99006`), one of white oat (`UFRGS 17`) and one of Algerian oat (`Sao Carlos`) to three isolates of M. incognita race 4 (BA, SP and MT). The black oats increased the population density of the nematode. The oats `UFRGS 17` and `Sao Carlos` reduced or caused a small increase in the population of M. incognita race 4, and neither differentiated from Crotalaria spectabilis. Therefore, the white oat `UFRGS 17` and the Algerian oat `Sao Carlos` should be used in preference to black oats as cover crops in areas infested with M. incognita race 4.

Consumer purchase habits and views on food safety: A Brazilian study

This study aimed to evaluate the attitudes towards food safety among consumers in the city of So Paulo, the major consumer market in Brazil. Focus group sessions were conducted with 30 adults responsible for food choices and purchases. Results indicated a preference for supermarkets over street markets, for the variety of foods, convenience and confidence in the safety assurance. On the other hand, the ""naturalness"" of the products in the street markets was the main reason for purchases in those places. Participants showed concerns with respect to food additives, hormones and pesticides - technological rather than ""natural"" hazards. Minimally processed and ready-to-eat foods were considered convenient products meeting the need for time/labor-savings in the kitchen, although suspicion about wholesomeness and safety came up among consumers. Lack of awareness regarding potentially risky behaviors was observed, including handling and storage of foods in the domestic environment. In conclusion, this study suggests that Brazilian regulators should create more effective risk communication combining technical information with actual consumer perceptions of food risks. (C) 2010 Elsevier Ltd. All rights reserved.

Nucleophilic addition of potassium organotrifluoroborates to chiral cyclic N-acyliminium ions: stereoselective synthesis of functionalized N-heterocycles

The stereoselective nucleophilic addition of potassium aryl- and alkynyltrifluoroborates to cyclic N-acyliminium ion derivatives from N-benzyl-3,4,5-triacetoxy-2-pyrrolidinone, affording the respective 5-substituted 2-pyrrolidinone is described. The products were obtained in moderate to good yields and with preference for the syn diastereomer. (C) 2008 Elsevier Ltd. All rights reserved.