Ab initio study of SO2 molecules interacting with pristine and transition metal covered fullerenes as a possible route for nanofilters

In this work, a systematic study of SO2 molecules interacting with pristine and transition metal (TM) covered C-60 is presented by means of first principles calculations. It is observed that the SO2 molecule interacts weakly with the pristine C-60 fullerene, although the resulting interaction is largely increased when the C-60 structure is covered with Fe, Mn, or Ti atoms and the SO2 Molecules are bounded through the TM atoms. The number of bounded SO2 molecules per TM atoms, in addition to the elevated binding energies per molecules, allows us to conclude that such composites can be used as a template for efficient devices to remove SO2 molecules or, alternatively, as SO2 gas sensor.

Confinement and surface effects in B and P doping of silicon nanowires

Several experimental groups have achieved effective n- and p-type doping of silicon nanowires (SiNWs). However, theoretical analyses on ultrathin SiNWs suggest that dopants tend to segregate to their surfaces, where they would combine with defects such as dangling bonds (DB), becoming electronically inactive. Using fully ab initio calculations, we show that the differences in formation energies among surface and core substitutional sites decrease rapidly as the diameters of the wires increase, indicating that the dopants will be uniformly distributed. Moreover, occurrence of the electronically inactive impurity/DB complex rapidly becomes less frequent for NWs of larger diameters. We also show that the high confinement in the ultrathin SiNWs causes the impurity levels to be deeper than in the silicon bulk, but our results indicate that for NWs of diameters larger than approximately 3 nm the impurity levels recover bulk characteristics. Finally, we show that different surfaces will lead to different dopant properties in the gap.

On the efficiency of transportation systems in large cities

We report an analysis of the accessibility between different locations in big cities, which is illustrated with respect to London and Paris. The effects of the respective underground systems in facilitating more uniform access to diverse places are also quantified and investigated. It is shown that London and Paris have markedly different patterns of accessibility, as a consequence of the number of bridges and large parks of London, and that in both cases the respective underground systems imply in general, thought in distinct manners, an increase of accessibility. Copyright (C) EPLA, 2010

Climatological features of cutoff low systems in the Southern Hemisphere

Cutoff lows (COLs) pressure systems climatology for the Southern Hemisphere (SH), between 10 degrees S and 50 degrees S, using the National Center for Environmental Prediction-National Center for Atmospheric Research (NCEP-NCAR) and the ERA-40 European Centre for Medium Range Weather Forecast (ECMWF) reanalyses are analyzed for the period 1979-1999. COLs were identified at three pressure levels (200, 300, and 500 hPa) using an objective method that considers the main physical characteristics of the conceptual model of COLs. Independently of the pressure level analyzed, the climatology from the ERA-40 reanalysis has more COLs systems than the NCEP-NCAR. However, both reanalyses present a large frequency of COLs at 300 hPa, followed by 500 and 200 hPa. The seasonality of COLs differs at each pressure level, but it is similar between the reanalyses. COLs are more frequent during summer, autumn, and winter at 200, 300, and 500 hPa, respectively. At these levels, they tend to occur around the continents, preferentially from southeastern Australia to New Zealand, the south of South America, and the south of Africa. To study the COLs at 200 and 300 hPa from a regional perspective, the SH was divided in three regions: Australia-New Zealand (60 E-130 W), South America (130 degrees W-20 degrees W), and southern Africa (20 degrees W-60 degrees E). The common COLs features in these sectors for both reanalyses are a short lifetime (similar to 80.0% and similar to 70.0% of COLs at 200 and 300 hPa, respectively, persisting for up to 3 days), mobility (similar to 70.0% and similar to 50% of COLs at 200 and 300 hPa, respectively, traveling distances of up to 1200 km), and an eastward propagation.

Climate perspective on the large-scale circulation associated with the transition of the first South Atlantic hurricane

The landfall of Cyclone Catarina on the Brazilian coast in March 2004 became known as the first documented hurricane in the South Atlantic Ocean, promoting a new view oil how large-scale features can contribute to tropical transition. The aim of this paper is to put the large-scale circulation associated with Catarina`s transition in climate perspective. This is discussed in the light of a robust pattern of spatial correlations between thermodynamic and dynamic variables of importance for hurricane formation. A discussion on how transition mechanisms respond to the present-day circulation is presented. These associations help in understanding why Catarina was formed in a region previously thought to be hurricane-free. Catarina developed over a large-scale area of thermodynamically favourable air/sea temperature contrast. This aspect explains the paradox that such a rare system developed when the sea surface temperature was slightly below average. But, although thermodynamics played an important role, it is apparent that Catarina would not have formed without the key dynamic interplay triggered by a high latitude blocking. The blocking was associated with an extreme positive phase of the Southern Annular Mode (SAM) both hemispherically and locally, and the nearby area where Catarina developed is found to be more cyclonic during the positive phase of the SAM. A conceptual model is developed and a `South Atlantic index` is introduced as a useful diagnostic of potential conditions leading to tropical transition in the area, where large-scale indices indicate trends towards more favourable atmospheric conditions for tropical cyclone formation. Copyright (c) 2008 Royal Meteorological Society

Electrification of precipitating systems over the Amazon: Physical processes of thunderstorm development

This study investigated the physical processes involved in the development of thunderstorms over southwestern Amazon by hypothesizing causalities for the observed cloud-to-ground lightning variability and the local environmental characteristics. Southwestern Amazon experiences every year a large variety of environmental factors, such as the gradual increase in atmospheric moisture, extremely high pollution due to biomass burning, and intense deforestation, which directly affects cloud development by differential surface energy partition. In the end of the dry period it was observed higher percentages of positive cloud-to-ground (+CG) lightning due to a relative increase in +CG dominated thunderstorms (positive thunderstorms). Positive (negative) thunderstorms initiated preferentially over deforested (forest) areas with higher (lower) cloud base heights, shallower (deeper) warm cloud depths, and higher (lower) convective potential available energy. These features characterized the positive (negative) thunderstorms as deeper (relatively shallower) clouds, stronger (relatively weaker) updrafts with enhanced (decreased) mixed and cold vertically integrated liquid. No significant difference between thunderstorms (negative and positive) and nonthunderstorms were observed in terms of atmospheric pollution, once the atmosphere was overwhelmed by pollution leading to an updraft-limited regime. However, in the wet season both negative and positive thunderstorms occurred during periods of relatively higher aerosol concentration and differentiated size distributions, suggesting an aerosol-limited regime where cloud electrification could be dependent on the aerosol concentration to suppress the warm and enhance the ice phase. The suggested causalities are consistent with the invoked hypotheses, but they are not observed facts; they are just hypotheses based on plausible physical mechanisms.

Satellite Rainfall Estimates Over South America - Possible Applicability to the Water Management of Large Watersheds1

This work analyzes high-resolution precipitation data from satellite-derived rainfall estimates over South America, especially over the Amazon Basin. The goal is to examine whether satellite-derived precipitation estimates can be used in hydrology and in the management of larger watersheds of South America. High spatial-temporal resolution precipitation estimates obtained with the CMORPH method serve this purpose while providing an additional hydrometeorological perspective on the convective regime over South America and its predictability. CMORPH rainfall estimates at 8-km spatial resolution for 2003 and 2004 were compared with available rain gauge measurements at daily, monthly, and yearly accumulation time scales. The results show the correlation between satellite-derived and gauge-measured precipitation increases with accumulation period from daily to monthly, especially during the rainy season. Time-longitude diagrams of CMORPH hourly rainfall show the genesis, strength, longevity, and phase speed of convective systems. Hourly rainfall analyses indicate that convection over the Amazon region is often more organized than previously thought, thus inferring that basin scale predictions of rainfall for hydrological and water management purposes have the potential to become more skillful. Flow estimates based on CMORPH and the rain gauge network are compared to long-term observed average flow. The results suggest this satellite-based rainfall estimation technique has considerable utility. Other statistics for monthly accumulations also suggest CMORPH can be an important source of rainfall information at smaller spatial scales where in situ observations are lacking.

Large time behaviour for functional differential equations with dominant eigenvalues of arbitrary order

The spectral theory for linear autonomous neutral functional differential equations (FDE) yields explicit formulas for the large time behaviour of solutions. Our results are based on resolvent computations and Dunford calculus, applied to establish explicit formulas for the large time behaviour of solutions of FDE. We investigate in detail a class of two-dimensional systems of FDE. (C) 2009 Elsevier Inc. All rights reserved.

An analytical relation between entropy production and quantum Lyapunov exponents for Gaussian bipartite systems

We study and compare the information loss of a large class of Gaussian bipartite systems. It includes the usual Caldeira-Leggett-type model as well as Anosov models ( parametric oscillators, the inverted oscillator environment, etc), which exhibit instability, one of the most important characteristics of chaotic systems. We establish a rigorous connection between the quantum Lyapunov exponents and coherence loss, and show that in the case of unstable environments coherence loss is completely determined by the upper quantum Lyapunov exponent, a behavior which is more universal than that of the Caldeira-Leggett-type model.

Spontaneous breaking of superconformal invariance in (2+1) D supersymmetric Chern-Simons-matter theories in the large N limit

In this work we study the spontaneous breaking of superconformal and gauge invariances in the Abelian N = 1,2 three-dimensional supersymmetric Chern-Simons-matter (SCSM) theories in a large N flavor limit. We compute the Kahlerian effective superpotential at subleading order in 1/N and show that the Coleman-Weinberg mechanism is responsible for the dynamical generation of a mass scale in the N = 1 model. This effect appears due to two-loop diagrams that are logarithmic divergent. We also show that the Coleman-Weinberg mechanism fails when we lift from the N = 1 to the N = 2 SCSM model. (C) 2010 Elsevier B.V All rights reserved.

Realistic calculations of carbon-based disordered systems

Carbon nanotubes rank amongst potential candidates for a new family of nanoscopic devices, in particular for sensing applications. At the same time that defects in carbon nanotubes act as binding sites for foreign species, our current level of control over the fabrication process does not allow one to specifically choose where these binding sites will actually be positioned. In this work we present a theoretical framework for accurately calculating the electronic and transport properties of long disordered carbon nanotubes containing a large number of binding sites randomly distributed along a sample. This method combines the accuracy and functionality of ab initio density functional theory to determine the electronic structure with a recursive Green`s functions method. We apply this methodology on the problem of nitrogen-rich carbon nanotubes, first considering different types of defects and then demonstrating how our simulations can help in the field of sensor design by allowing one to compute the transport properties of realistic nanotube devices containing a large number of randomly distributed binding sites.

Reaction functions for weakly bound systems

We propose a new technique to analyze total reaction cross sections. In this technique, which has been previously applied to fusion reactions, the experimental data are used to build a dimensionless reaction function, which does not depend oil the system size or details of the optical potential. In this way, total reaction cross sections for different systems can be directly compared. We employ this technique to perform a systematic study of reaction cross sections of weakly bound systems in different mass ranges, and compare their reaction functions with the ones of tightly bound systems with similar masses. We show that breakup reactions and neutron transfers in halo systems lead to large reaction functions, well above the ones of typical tightly or weakly bound stable systems. (C) 2009 Elsevier B.V. All rights reserved.

Large Changes of Static Electric Properties Induced by Hydrogen Bonding: An ab Initio Study of Linear HCN Oligomers

We report the partitioning of the interaction-induced static electronic dipole (hyper)polarizabilities for linear hydrogen cyanide complexes into contributions arising from various interaction energy terms. We analyzed the nonadditivities of the studied properties and used these data to predict the electric properties of an infinite chain. The interaction-induced static electric dipole properties and their nonadditivities were analyzed using an approach based on numerical differentiation of the interaction energy components estimated in an external electric field. These were obtained using the hybrid variational-perturbational interaction energy decomposition scheme, augmented with coupled-cluster calculations, with singles, doubles, and noniterative triples. Our results indicate that the interaction-induced dipole moments and polarizabilities are primarily electrostatic in nature; however, the composition of the interaction hyperpolarizabilities is much more complex. The overlap effects substantially quench the contributions due to electrostatic interactions, and therefore, the major components are due to the induction and exchange induction terms, as well as the intramolecular electron-correlation corrections. A particularly intriguing observation is that the interaction first hyperpolarizability in the studied systems not only is much larger than the corresponding sum of monomer properties, but also has the opposite sign. We show that this effect can be viewed as a direct consequence of hydrogen-bonding interactions that lead to a decrease of the hyperpolarizability of the proton acceptor and an increase of the hyperpolarizability of the proton donor. In the case of the first hyperpolarizability, we also observed the largest nonadditivity of interaction properties (nearly 17%) which further enhances the effects of pairwise interactions.

Pseudolikelihood equations for Potts MRF model parameter estimation on higher order neighborhood systems

This letter presents pseudolikelihood equations for the estimation of the Potts Markov random field model parameter on higher order neighborhood systems. The derived equation for second-order systems is a significantly reduced version of a recent result found in the literature (from 67 to 22 terms). Also, with the proposed method, a completely original equation for Potts model parameter estimation in third-order systems was obtained. These equations allow the modeling of less restrictive contextual systems for a large number of applications in a computationally feasible way. Experiments with both simulated and real remote sensing images provided good results.

Resilience of protein-protein interaction networks as determined by their large-scale topological features

The relationship between the structure and function of biological networks constitutes a fundamental issue in systems biology. Particularly, the structure of protein-protein interaction networks is related to important biological functions. In this work, we investigated how such a resilience is determined by the large scale features of the respective networks. Four species are taken into account, namely yeast Saccharomyces cerevisiae, worm Caenorhabditis elegans, fly Drosophila melanogaster and Homo sapiens. We adopted two entropy-related measurements (degree entropy and dynamic entropy) in order to quantify the overall degree of robustness of these networks. We verified that while they exhibit similar structural variations under random node removal, they differ significantly when subjected to intentional attacks (hub removal). As a matter of fact, more complex species tended to exhibit more robust networks. More specifically, we quantified how six important measurements of the networks topology (namely clustering coefficient, average degree of neighbors, average shortest path length, diameter, assortativity coefficient, and slope of the power law degree distribution) correlated with the two entropy measurements. Our results revealed that the fraction of hubs and the average neighbor degree contribute significantly for the resilience of networks. In addition, the topological analysis of the removed hubs indicated that the presence of alternative paths between the proteins connected to hubs tend to reinforce resilience. The performed analysis helps to understand how resilience is underlain in networks and can be applied to the development of protein network models.