Electronic structure and chemical bonding in the ground states of Tc(2) and Re(2)

Multiconfiguration second-order perturbation theory, including relativistic effects and spin-orbit coupling, has been employed to investigate the nature of the chemical bonding in the ground state of Tc(2) and Re(2). The Tc(2) ground state is found to be a 0(g)(+) state, with an effective bond order (EBO) of 4.4, and a dissociation energy of 3.25 eV. The Re(2) ground state is a 1(g) state, with EBO = 4.3. Almost degenerate to it, is a 0(g)(+) state (T(e) = 77 cm(-1)), with EBO = 4.1. Experimental evidence also indicates that the ground state is of 1(g) nature. The dissociation energy is computed to be 5.0 eV in agreement with an experimental estimate of 4 +/- 1 eV.

Electronic Structure and Chemical Bonding in the Ground and Low-Lying Electronic States of Ta(2)

The electronic structure and chemical bonding of the ground and low-lying Lambda - S and Omega states of Ta(2) were investigated at the multiconfiguration second-order perturbation theory (CASSCF//CASPT2) level. The ground state of Ta(2) is computed to be a X(3)Sigma(-)(g) state (R(e) = 2.120 angstrom, omega(e) = 323 cm(-1), and D(e) = 4.65 eV), with two low-lying singlet states close to it (a(1) Sigma(+)(g) : T(e) = 409 cm(-1), R(e) = 2.131 angstrom, and omega(e) = 313 cm(-1); b(1) Gamma(g): T(e) = 1, 038 cm(-1), R(e) = 2.127 angstrom, and omega(e) = 316 cm(-1)). These electronic states are derived from the same electronic configuration: vertical bar 13 sigma(2)(g)14 sigma(2)(g)7 delta(2)(g)13 pi(4)(u)>. The effective bond order of the X(3) Sigma(-)(g) state is 4.52, which indicates that the Ta atoms are bound by a quintuple chemical bond. The a(1) Sigma(+)(g) state interacts strongly with the X(3)Sigma(-)(g) g ground state by a second-order spin-orbit interaction, giving rise to the (1)0(g)(+) (ground state) (dominated by the X(3)Sigma(-)(g) Lambda - S ground state) and (9)0(g)(+) (dominated by the a(1) Sigma(+)(g) Lambda - S state) Omega states. These results are in line with those reported for the group 5B homonuclear transition metal diatomics. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 1306-1315, 2011

Geophysical investigation using resistivity and GPR methods: a case study of a lubricant oil waste disposal area in the city of Ribeiro Preto, So Paulo, Brazil

Geophysics has been shown to be effective in identifying areas contaminated by waste disposal, contributing to the greater efficiency of soundings programs and the installation of monitoring wells. In the study area, four trenches were constructed with a total volume of about 25,000 m(3). They were almost totally filled with re-refined lubricating oil waste for approximately 25 years. No protection liners were used in the bottoms and laterals of the disposal trenches. The purpose of this work is to evaluate the potential of the resistivity and ground penetrating radar (GPR) methods in characterizing the contamination of this lubricant oil waste disposal area in Ribeiro Preto, SP, situated on the geological domain of the basalt spills of the Serra Geral Formation and the sandstones of the Botucatu Formation. Geophysical results were shown in 2D profiles. The geophysical methods used enabled the identification of geophysical anomalies, which characterized the contamination produced by the trenches filled with lubricant oil waste. Conductive anomalies (smaller than 185 Omega m) immediately below the trenches suggest the action of bacteria in the hydrocarbons, as has been observed in several sites contaminated by hydrocarbons in previously reported cases in the literature. It was also possible to define the geometry of the trenches, as evidenced by the GPR method. Direct sampling (chemical analysis of the soil and the water in the monitoring well) confirmed the contamination. In the soil analysis, low concentrations of several polycyclic aromatic hydrocarbons (PAHs) were found, mainly naphthalene and phenanthrene. In the water samples, an analysis verified contamination of the groundwater by lead (Pb). The geophysical methods used in the investigation provided an excellent tool for environmental characterization in this study of a lubricant oil waste disposal area, and could be applied in the study of similar areas.

Effects of calcining conditions on the microstructure of sugar cane waste ashes (SCWA): Influence in the pozzolanic activation

in this paper a study of calcining conditions on the microstructural features of sugar cane waste ash (SCWA) is carried out. For this purpose, some microparticles (< 90 mu m) of sugar cane straw ash and sugar cane bagasse ash of samples calcined at 800 degrees C and 1000 are studied by combining the bright field and the dark field images with the electron diffraction patterns in the transmission electron microscopy (TEM). It is appreciated that the morphology and texture of these microparticles change when silicon or calcium are present. Furthermore, it is observed that iron oxide (magnetite Fe(3)O(4)) is located in the calcium-rich particles. The microstructural information is correlated with the results of a kinetic-diffusive model that allows the computing of the kinetic parameters of the pozzolanic reaction (mainly the reaction rate constant). The results show that the sugar cane wastes ash calcined at 800 and 1000 degrees C have properties indicative of high pozzolanic activity. The X-ray diffraction patterns, the TEM images and the pozzolanic activity tests show the influence of different factors on the activation of these ashes. (c) 2008 Elsevier Ltd. All rights reserved.

Understanding three-dimensional effects in polarized observations with the ground-based ADMIRARI radiometer during the CHUVA campaign

Measurements of down-welling microwave radiation from raining clouds performed with the Advanced Microwave Radiometer for Rain Identification (ADMIRARI) radiometer at 10.7-21-36.5 GHz during the Global Precipitation Measurement Ground Validation ""Cloud processes of the main precipitation systems in Brazil: A contribution to cloud resolving modeling and to the Global Precipitation Measurement"" (CHUVA) campaign held in Brazil in March 2010 represent a unique test bed for understanding three-dimensional (3D) effects in microwave radiative transfer processes. While the necessity of accounting for geometric effects is trivial given the slant observation geometry (ADMIRARI was pointing at a fixed 30 elevation angle), the polarization signal (i.e., the difference between the vertical and horizontal brightness temperatures) shows ubiquitousness of positive values both at 21.0 and 36.5 GHz in coincidence with high brightness temperatures. This signature is a genuine and unique microwave signature of radiation side leakage which cannot be explained in a 1D radiative transfer frame but necessitates the inclusion of three-dimensional scattering effects. We demonstrate these effects and interdependencies by analyzing two campaign case studies and by exploiting a sophisticated 3D radiative transfer suited for dichroic media like precipitating clouds.

Osteocyte Density in the Peri-Implant Bone of Immediately Loaded and Submerged Dental Implants

Background: The role of osteocytes in bone structure and function remains partially unresolved. Their participation in mechanotransduction, i.e., the conversion of a physical stimulus into a cellular response, has been hypothesized. The present study was an evaluation of the osteocyte density in the peri-implant bone of immediately loaded and submerged dental implants. Methods: Fourteen male patients were included in the study; all of them were partially edentulous and needed a posterior mandibular restoration. Implants were inserted in these areas; half of the sample was loaded immediately (included in a fixed provisional prosthesis on the same day as implant surgery), whereas the other half was left to heal submerged. Fourteen implants (seven immediately loaded and seven unloaded) were retrieved with a trephine after a healing period of 8 weeks. The specimens were treated to obtain thin ground sections, and histomorphometry was used to evaluate the osteocyte index in the peri-implant bone. Results: A higher and statistically significant number of osteocytes was found in the peri-implant bone around immediately loaded implants (P=0.0081). A correlation between the percentage of bone-implant contact and osteocyte density was found for immediately loaded implants (P=0.0480) but not for submerged implants (P=0.2667). Conclusion: The higher number of osteocytes in the peri-implant bone around immediately loaded implants could be related to the functional adaptation required by the loading stimulus, which also explains the hypothesized involvement of the osteocytes in the maintenance of the bone matrix. J Periodontol 2009;80:499-504.

Histomorphometric Evaluation of Bioceramic Molecular Impregnated and Dual Acid-Etched Implant Surfaces in the Human Posterior Maxilla

Background: Physical and bioceramic incorporation surface treatments at the nanometer scale showed higher means of bone-to-implant contact (BIC) and torque values compared with surface topography at the micrometer scale; however, the literature concerning the effect of nanometer scale parameters is sparse. Purpose: The aim of this study was to evaluate the influence of two different implant surfaces on the percentage bone-to-implant contact (BIC%) and bone osteocyte density in the human posterior maxilla after 2 months of unloaded healing. Materials and Methods: The implants utilized presented dual acid-etched (DAE) surface and a bioceramic molecular impregnated treatment (Ossean(R), Intra-Lock International, Boca Raton, FL, USA) serving as control and test, respectively. Ten subjects (59 1 9 years of age) received two implants (one of each surface) during conventional implant surgery in the posterior maxilla. After the non-loaded period of 2 months, the implants and the surrounding tissue were removed by means of a trephine and were non-decalcified processed for ground sectioning and analysis of BIC%, bone density in threaded area (BA%), and osteocyte index (Oi). Results: Two DAE implants were found to be clinically unstable at time of retrieval. Histometric evaluation showed significantly higher BIC% and Oi for the test compared to the control surface (p < .05), and that BA% was not significantly different between groups. Wilcoxon matched pairs test was used to compare the differences of histomorphometric variables between implant surfaces. The significance test was conducted at a 5% level of significance. Conclusion: The histological data suggest that the bioceramic molecular impregnated surface-treated implants positively modulated bone healing at early implantation times compared to the DAE surface.

Effect of agitation on the performance of an anaerobic sequencing batch biofilm reactor in the treatment of dairy effluents

Agitation rate is an important parameter in the operation of Anaerobic Sequencing Biofilm Batch Reactors (ASBBRs), and a proper agitation rate guarantees good mixing, improves mass transfer, and enhances the solubility of the particulate organic matter. Dairy effluents have a high amount of particulate organic matter, and their anaerobic digestion presents inhibitory intermediates (e. g., long-chain fatty acids). The importance of studying agitation in such batch systems is clear. The present study aimed to evaluate how agitation frequency influences the anaerobic treatment of dairy effluents. The ASBBR was fed with wastewater from milk pasteurisation process and cheese manufacture with no whey segregation. The organic matter concentration, measured as chemical oxygen demand (COD), was maintained at approximately 8,000 mg/L. The reactor was operated with four agitation frequencies: 500 rpm, 350 rpm, 200 rpm, and no agitation. In terms of COD removal efficiency, similar results were observed for 500 rpm and 350 rpm (around 90%) and for 200 rpm and no agitation (around 80%). Increasing the system`s agitation thus not only improved the global efficiency of organic matter removal but also influenced volatile acid production and consumption and clearly modified this balance in each experimental condition.

Contribution to the ground-based follow-up of the Gaia space mission

The Gaia Space Mission [Mignard, F., 2005. The three-dimensional universe with Gaia. ESA/SP-576; Perryman, M., 2005. The three-dimensional universe with Gaia. ESA/SP-576] will observe several transient events as supernovae, microlensing, gamma ray bursts and new Solar System objects. The satellite, due to its scanning law, will detect these events but will not be able to monitor them. So, to take these events into consideration and to perform further studies it is necessary to follow them with Earth-based observations. These observations could be efficiently done by a ground-based network of well-equipped telescopes scattered in both hemispheres. Here we focus our attention at the new Solar System objects to be discovered and observed by the Gaia satellite [Mignard, F., 2002. Observations of Solar System objects by Gaia I. Detection of NEOS. Astron. Astrophys. 393, 727] mainly asteroids, NEOs and comets. A dedicated ground-based network of telescopes as proposed by Thuillot [2005. The three-dimensional universe with Gaia. ESA/SP-576] will allow to monitor those events, to avoid losing them and to perform a quick characterization of some physical properties which will be important for the identification of these objects in further measurements by Gaia. We present in this paper, the beginning of the organization of a Latin-American ground-based network of telescopes and observers joining several institutions in Argentina, Bolivia, Brazil and other Latin-American countries aiming to contribute to the follow-up of Gaia science alerts for Solar System objects. (C) 2008 Elsevier Ltd. All rights reserved.

Strong quenching of chlorophyll fluorescence in the desiccated state in three poikilohydric and homoiochlorophyllous moss species indicates photo-oxidative protection on highly light-exposed rocks of a tropical inselberg

The three poikilophydric and homoiochlorophyllous moss species Campylopus savannarum (C. Muell.) Mitt., Racocarpus fontinaloides (C. Muell.) Par. and Ptychomitrium vaginatum Besch. grow on sun-exposed rocks of a tropical inselberg in Brazil subject to regular drying and wetting cycles. Effective photo-oxidative protection in the light-adapted desiccated state in all three species is achieved by a reduction of ground chlorophyll fluorescence, F, to almost zero. Upon rewatering, the kinetics of the recovery of F in air dry cushions to higher values is very fast in the first 5min, but more than 80min are needed until an equilibrium is reached gradually. The kinetics were not different between the three species. The three moss species, have a distinct niche occupation and form a characteristic zonation around soil vegetation islands on the rock outcrops, where C. savannarum and R. fontinaloides form an inner and outer belt, respectively, around vegetation islands and P vaginatum occurs as small isolated cushions on bare rock. However, they were not distinguished by the reduction of F in the dry state and the rewetting recovery kinetics and only slightly different in their photosynthetic capacity. Stable isotope ratios (delta C-13, delta N-15) indicate that liquid films of water limiting diffusion of CO2 are important in determining carbon acquisition and suggest that limitation of CO2 fixation by water films must be more pronounced over time in P vaginatum than in the latter species. This is determined by both the micro site occupied and the form of the moss cushions. (c) 2007 Elsevier GmbH. All rights reserved.

A coupling cutting stock-lot sizing problem in the paper industry

An important production programming problem arises in paper industries coupling multiple machine scheduling with cutting stocks. Concerning machine scheduling: how can the production of the quantity of large rolls of paper of different types be determined. These rolls are cut to meet demand of items. Scheduling that minimizes setups and production costs may produce rolls which may increase waste in the cutting process. On the other hand, the best number of rolls in the point of view of minimizing waste may lead to high setup costs. In this paper, coupled modeling and heuristic methods are proposed. Computational experiments are presented.

On translational superfluidity and the Landau criterion for Bose gases in the Gross-Pitaevski limit

The two-fluid and Landau criteria for superfluidity are compared for trapped Bose gases. While the two-fluid criterion predicts translational superfluidity, it is suggested, on the basis of the homogeneous Gross-Pitaevski limit, that a necessary part of Landau`s criterion, adequate for non-translationally invariant systems, does not hold for trapped Bose gases in the GP limit. As a consequence, if the compressibility is detected to be very large (infinite by experimental standards), the two-fluid criterion is seen to be the relevant one in case the system is a translational superfluid, while the Landau criterion is the relevant one if translational superfluidity is absent.

Observation of two-magnon bound states in the spin-1 anisotropic Heisenberg antiferromagnetic chain system NiCl2-4SC(NH2)(2)

Results of systematic tunable-frequency ESR studies of the spin dynamics in NiCl2-4SC(NH2)(2) (known as DTN), a gapped S = 1 chain system with easy-plane anisotropy dominating over the exchange coupling (large-D chain), are presented. We have obtained direct evidence for two-magnon bound states, predicted for S = 1 large-D spin chains in the fully spin-polarized (FSP) phase. The frequency-field dependence of the corresponding excitations was calculated using the set of parameters obtained earlier [S.A. Zvyagin, et al., Phys. Rev. Lett. 98 (2007) 047205]. Very good agreement between the calculations and the experiment was obtained. It is argued that the observation of transitions from the ground to two-magnon bound states might indicate a more complex picture of magnetic interactions in DTN, involving a finite in-plane anisotropy. (C) 2007 Elsevier B.V. All rights reserved.

Spin current in the Mobius cyclacene belts

We report on density functional theory studies of the electronic structure and magnetic properties of Mobius-[n]cyclacenes. The geometry of Mobius bands presents a modulation of bond lengths that is needed to accommodate the twist. This modulation takes the form of bond alternation defects analogous to those of solitons in polyacetylene. The ground state of all Mobius bands is a triplet, with a spin density distribution that follows the bond length modulation. A molecular dynamics simulation of the Mobius cyclacene at 300 K shows that the twist travels around the belt inducing a magnetic current. (C) 2009 Elsevier B. V. All rights reserved.

Restoring the azimuthal symmetry of lateral distributions of charged particles in the range of the KASCADE-Grande experiment

The reconstruction of Extensive Air Showers (EAS) observed by particle detectors at the ground is based on the characteristics of observables like the lateral particle density and the arrival times. The lateral densities, inferred for different EAS components from detector data, are usually parameterised by applying various lateral distribution functions (LDFs). The LDFs are used in turn for evaluating quantities like the total number of particles or the density at particular radial distances. Typical expressions for LDFs anticipate azimuthal symmetry of the density around the shower axis. The deviations of the lateral particle density from this assumption arising from various reasons are smoothed out in the case of compact arrays like KASCADE, but not in the case of arrays like Grande, which only sample a smaller part of the azimuthal variation. KASCADE-Grande, an extension of the former KASCADE experiment, is a multi-component Extensive Air Shower (EAS) experiment located at the Karlsruhe Institute of Technology (Campus North), Germany. The lateral distributions of charged particles are deduced from the basic information provided by the Grande scintillators - the energy deposits - first in the observation plane, then in the intrinsic shower plane. In all steps azimuthal dependences should be taken into account. As the energy deposit in the scintillators is dependent on the angles of incidence of the particles, azimuthal dependences are already involved in the first step: the conversion from the energy deposits to the charged particle density. This is done by using the Lateral Energy Correction Function (LECF) that evaluates the mean energy deposited by a charged particle taking into account the contribution of other particles (e.g. photons) to the energy deposit. By using a very fast procedure for the evaluation of the energy deposited by various particles we prepared realistic LECFs depending on the angle of incidence of the shower and on the radial and azimuthal coordinates of the location of the detector. Mapping the lateral density from the observation plane onto the intrinsic shower plane does not remove the azimuthal dependences arising from geometric and attenuation effects, in particular for inclined showers. Realistic procedures for applying correction factors are developed. Specific examples of the bias due to neglecting the azimuthal asymmetries in the conversion from the energy deposit in the Grande detectors to the lateral density of charged particles in the intrinsic shower plane are given. (C) 2011 Elsevier B.V. All rights reserved.