Adapted Gaussian basis sets for atoms from Li through Xe generated with the generator coordinate Hartree-Fock method

Utiliza-se o método coordenada geradora Hartree-Fock para gerar bases Gaussianas adaptadas para os átomos de Li (Z=3) até Xe (Z=54). Neste método, integram-se as equações de Griffin-Hill-Wheeler-Hartree-Fock através da técnica de discretização integral. Comparam-se as funções de ondas geradas neste trabalho com as funções de ondas Roothaan-Hartree-Fock de Clementi e Roetti (1974) e com outros conjuntos de bases relatados na literatura. Para os átomos estudados aqui, os erros em nossas energias totais relativos aos limites numéricos Hartree-Fock são sempre menores que 7,426 milihartree.

Impact of flavor-changing neutral current top quark interactions on BR(t -> bW)

We study the effect that flavor-changing neutral current interactions of the top quark will have on the branching ratio of charged decays of the top quark. We have performed an integrated analysis using Tevatron and B-factories data and with just the further assumption that the Cabibbo-Kobayashi-Maskawa matrix is unitary, we can obtain very restrictive bounds on the strong and electroweak flavor-changing neutral current branching ratios Br(t -> qX)< 4.0x10(-4), where X is any vector boson and a sum in q=u, c is implied.

Offshore wind turbine simulation: multibody drive train. Bacl-to-back NPC (Neutral Point Clamped) converters: Fractional-order control

This paper is on offshore wind energy conversion systems installed on the deep water and equipped with back-to-back neutral point clamped full-power converter, permanent magnet synchronous generator with an AC link. The model for the drive train is a five-mass model which incorporates the dynamic of the structure and the tower in order to emulate the effect of the moving surface. A three-level converter and a four-level converter are the two options with a fractional-order control strategy considered to equip the conversion system. Simulation studies are carried out to assess the quality of the energy injected into the electric grid. Finally, conclusions are presented. (C) 2014 Elsevier Ltd. All rights reserved.

Neutral C60 effusive source for atomic collisions with fullerene

Review of scientific instruments, Vol.72, Nº9

Solid contact PVC membrane electrodes based on neutral or charged carriers for the selective reading of anionic sulfamethoxazole and their application to the analysis of aquaculture water

Sulfamethoxazole (SMX) is among the antibiotics employed in aquaculture for prophylactic and therapeutic reasons. Environmental and food spread may be prevented by controlling its levels in several stages of fish farming. The present work proposes for this purpose new SMX selective electrodes for the potentiometric determination of this sulphonamide in water. The selective membranes were made of polyvinyl chloride (PVC) with tetraphenylporphyrin manganese (III) chloride or cyclodextrin-based acting as ionophores. 2-nitrophenyl octyl ether was employed as plasticizer and tetraoctylammonium, dimethyldioctadecylammonium bromide or potassium tetrakis (4-chlorophenyl) borate was used as anionic or cationic additive. The best analytical performance was reported for ISEs of tetraphenylporphyrin manganese (III) chloride with 50% mol of potassium tetrakis (4-chlorophenyl) borate compared to ionophore. Nersntian behaviour was observed from 4.0 × 10−5 to 1.0 × 10−2 mol/L (10.0 to 2500 µg/mL), and the limit of detection was 1.2 × 10−5 mol/L (3.0 µg/mL). In general, the electrodes displayed steady potentials in the pH range of 6 to 9. Emf equilibrium was reached before 15 s in all concentration levels. The electrodes revealed good discriminating ability in environmental samples. The analytical application to contaminated waters showed recoveries from 96 to 106%.

Sulfadiazine-selective determination in aquaculture environment: Selective potentiometric transduction by neutral or charged ionophores

Solid-contact sensors for the selective screening of sulfadiazine (SDZ) in aquaculture waters are reported. Sensor surfaces were made from PVC membranes doped with tetraphenylporphyrin-manganese(III) chloride, α-cyclodextrin, β-cyclodextrin, or γ-cyclodextrin ionophores that were dispersed in plasticizer. Some membranes also presented a positive or a negatively charged additive. Phorphyrin-based sensors relied on a charged carrier mechanism. They exhibited a near-Nernstian response with slopes of 52 mV decade−1 and detection limits of 3.91 × 10−5 mol L−1. The addition of cationic lipophilic compounds to the membrane originated Nernstian behaviours, with slopes ranging 59.7–62.0 mV decade−1 and wider linear ranges. Cyclodextrin-based sensors acted as neutral carriers. In general, sensors with positively charged additives showed an improved potentiometric performance when compared to those without additive. Some SDZ selective membranes displayed higher slopes and extended linear concentration ranges with an increasing amount of additive (always <100% ionophore). The sensors were independent from the pH of test solutions within 2–7. The sensors displayed fast response, always <15 s. In general, a good discriminating ability was found in real sample environment. The sensors were successfully applied to the fast screening of SDZ in real waters samples from aquaculture fish farms. The method offered the advantages of simplicity, accuracy, and automation feasibility. The sensing membrane may contribute to the development of small devices allowing in locus measurements of sulfadiazine or parent-drugs.

Bits, Atoms, and Information Sharing: new opportunities for participation

The particular characteristics and affordances of technologies play a significant role in human experience by defining the realm of possibilities available to individuals and societies. Some technological configurations, such as the Internet, facilitate peer-to-peer communication and participatory behaviors. Others, like television broadcasting, tend to encourage centralization of creative processes and unidirectional communication. In other instances still, the affordances of technologies can be further constrained by social practices. That is the case, for example, of radio which, although technically allowing peer-to-peer communication, has effectively been converted into a broadcast medium through the legislation of the airwaves. How technologies acquire particular properties, meanings and uses, and who is involved in those decisions are the broader questions explored here. Although a long line of thought maintains that technologies evolve according to the logic of scientific rationality, recent studies demonstrated that technologies are, in fact, primarily shaped by social forces in specific historical contexts. In this view, adopted here, there is no one best way to design a technological artifact or system; the selection between alternative designs—which determine the affordances of each technology—is made by social actors according to their particular values, assumptions and goals. Thus, the arrangement of technical elements in any technological artifact is configured to conform to the views and interests of those involved in its development. Understanding how technologies assume particular shapes, who is involved in these decisions and how, in turn, they propitiate particular behaviors and modes of organization but not others, requires understanding the contexts in which they are developed. It is argued here that, throughout the last century, two distinct approaches to the development and dissemination of technologies have coexisted. In each of these models, based on fundamentally different ethoi, technologies are developed through different processes and by different participants—and therefore tend to assume different shapes and offer different possibilities. In the first of these approaches, the dominant model in Western societies, technologies are typically developed by firms, manufactured in large factories, and subsequently disseminated to the rest of the population for consumption. In this centralized model, the role of users is limited to selecting from the alternatives presented by professional producers. Thus, according to this approach, the technologies that are now so deeply woven into human experience, are primarily shaped by a relatively small number of producers. In recent years, however, a group of three interconnected interest groups—the makers, hackerspaces, and open source hardware communities—have increasingly challenged this dominant model by enacting an alternative approach in which technologies are both individually transformed and collectively shaped. Through a in-depth analysis of these phenomena, their practices and ethos, it is argued here that the distributed approach practiced by these communities offers a practical path towards a democratization of the technosphere by: 1) demystifying technologies, 2) providing the public with the tools and knowledge necessary to understand and shape technologies, and 3) encouraging citizen participation in the development of technologies.

Reactive electron scattering from biomolecules and technologically relevant molecules

The role of a set of gases relevant within the context of biomolecules and technologically relevant molecules under the interaction of low-energy electrons was studied in an effort to contribute to the understanding of the underlying processes yielding negative ion formation. The results are relevant within the context of damage to living material exposed to energetic radiation, to the role of dopants in the ion-molecule chemistry processes, to Electron Beam Induced Deposition (EBID) and Ion Beam Induced Deposition (IBID) techniques. The research described in this thesis addresses dissociative electron attachment (DEA) and electron transfer studies involving experimental setups from the University of Innsbruck, Austria and Universidade Nova de Lisboa, Portugal, respectively. This thesis presents DEA studies, obtained by a double focusing mass spectrometer, of dimethyl disulphide (C2H6S2), two isomers, enflurane and isoflurane (C3F5Cl5) and two chlorinated ethanes, pentachloroethane (C2HCl5) and hexachloroethane (C2Cl6), along with quantum chemical calculations providing information on the molecular orbitals as well as thermochemical thresholds of anion formation for enflurane, isoflurane, pentachloroethane and hexachloroethane. The experiments represent the most accurate DEA studies to these molecules, with significant differences from previous work reported in the literature. As far as electron transfer studies are concerned, negative ion formation in collisions of neutral potassium atoms with N1 and N3 methylated pyrimidine molecules were obtained by time-of-flight mass spectrometry (TOF). The results obtained allowed to propose concerted mechanisms for site and bond selective excision of bonds.

Exploring chemical conversions in metabolic networks by tracing atoms transitions

Dissertação de mestrado em Bioinformática

Search for a Heavy Neutral Particle Decaying to eμ, eτ, or μτ in pp Collisions at s√=8 TeV with the ATLAS Detector

This Letter presents a search for a heavy neutral particle decaying into an opposite-sign different-flavor dilepton pair, e±μ∓, e±τ∓, or μ±τ∓ using 20.3 fb−1 of pp collision data at s√=8 TeV collected by the ATLAS detector at the LHC. The numbers of observed candidate events are compatible with the Standard Model expectations. Limits are set on the cross section of new phenomena in two scenarios: the production of ν~τ in R-parity-violating supersymmetric models and the production of a lepton-flavor-violating Z′ vector boson.

Search for pair-produced long-lived neutral particles decaying in the ATLAS hadronic calorimeter in pp collisions at s√ = 8 TeV

The ATLAS detector at the Large Hadron Collider at CERN is used to search for the decay of a scalar boson to a pair of long-lived particles, neutral under the Standard Model gauge group, in 20.3 fb−1 of data collected in proton--proton collisions at s√ = 8 TeV. This search is sensitive to long-lived particles that decay to Standard Model particles producing jets at the outer edge of the ATLAS electromagnetic calorimeter or inside the hadronic calorimeter. No significant excess of events is observed. Limits are reported on the product of the scalar boson production cross section times branching ratio into long-lived neutral particles as a function of the proper lifetime of the particles. Limits are reported for boson masses from 100 GeV to 900 GeV, and a long-lived neutral particle mass from 10 GeV to 150 GeV.

Search for flavour-changing neutral current top quark decays t → Hq in pp collisions at √s=8 TeV with the ATLAS detector

A search for flavour-changing neutral current decays of a top quark to an uptype quark (q = u, c) and the Standard Model Higgs boson, where the Higgs boson decays to bb¯¯, is presented. The analysis searches for top quark pair events in which one top quark decays to Wb, with the W boson decaying leptonically, and the other top quark decays to Hq. The search is based on pp collisions at s√=8 TeV recorded in 2012 with the ATLAS detector at the CERN Large Hadron Collider and uses an integrated luminosity of 20.3 fb−1. Data are analysed in the lepton-plus-jets final state, characterised by an isolated electron or muon and at least four jets. The search exploits the high multiplicity of b-quark jets characteristic of signal events, and employs a likelihood discriminant that uses the kinematic differences between the signal and the background, which is dominated by tt¯→WbWb decays. No significant excess of events above the background expectation is found, and observed (expected) 95% CL upper limits of 0.56% (0.42%) and 0.61% (0.64%) are derived for the t → Hc and t → Hu branching ratios respectively. The combination of this search with other ATLAS searches in the H → γγ and H → WW *, ττ decay modes significantly improves the sensitivity, yielding observed (expected) 95% CL upper limits on the t → Hc and t → Hu branching ratios of 0.46% (0.25%) and 0.45% (0.29%) respectively. The corresponding combined observed (expected) upper limits on the |λ tcH | and |λ tuH | couplings are 0.13 (0.10) and 0.13 (0.10) respectively. These are the most restrictive direct bounds on tqH interactions measured so far.

On boundary value problems for Willmore surfaces and Hartree-Fock theory of pseudo-relativistic atoms

Magdeburg, Univ., Fak. für Mathematik, kumulative Habil.-Schr., 2011

Stochastic demography and the neutral substitution rate in class-structured populations.

The neutral rate of allelic substitution is analyzed for a class-structured population subject to a stationary stochastic demographic process. The substitution rate is shown to be generally equal to the effective mutation rate, and under overlapping generations it can be expressed as the effective mutation rate in newborns when measured in units of average generation time. With uniform mutation rate across classes the substitution rate reduces to the mutation rate.

The Wage-Productivity gap revisited: is the labour share neutral to employment?

This paper challenges the prevailing view of the neutrality of the labour income share to labour demand, and investigates its impact on the evolution of employment. Whilst maintaining the assumption of a unitary long-run elasticity of wages with respect to productivity, we demonstrate that productivity growth affects the labour share in the long run due to frictional growth (that is, the interplay of wage dynamics and productivity growth). In the light of this result, we consider a stylised labour demand equation and show that the labour share is a driving force of employment. We substantiate our analytical exposition by providing empirical models of wage setting and employment equations for France, Germany, Italy, Japan, Spain, the UK, and the US over the 1960-2008 period. Our findings show that the timevarying labour share of these countries has significantly influenced their employment trajectories across decades. This indicates that the evolution of the labour income share (or, equivalently, the wage-productivity gap) deserves the attention of policy makers.