Electron localization function at the correlated level

The electron localization function (ELF) has been proven so far a valuable tool to determine the location of electron pairs. Because of that, the ELF has been widely used to understand the nature of the chemical bonding and to discuss the mechanism of chemical reactions. Up to now, most applications of the ELF have been performed with monodeterminantal methods and only few attempts to calculate this function for correlated wave functions have been carried out. Here, a formulation of ELF valid for mono- and multiconfigurational wave functions is given and compared with previous recently reported approaches. The method described does not require the use of the homogeneous electron gas to define the ELF, at variance with the ELF definition given by Becke. The effect of the electron correlation in the ELF, introduced by means of configuration interaction with singles and doubles calculations, is discussed in the light of the results derived from a set of atomic and molecular systems

Transport impacts on atmosphere and climate: metrics

The transport sector emits a wide variety of gases and aerosols, with distinctly different characteristics which influence climate directly and indirectly via chemical and physical processes. Tools that allow these emissions to be placed on some kind of common scale in terms of their impact on climate have a number of possible uses such as: in agreements and emission trading schemes; when considering potential trade-offs between changes in emissions resulting from technological or operational developments; and/or for comparing the impact of different environmental impacts of transport activities. Many of the non-CO2 emissions from the transport sector are short-lived substances, not currently covered by the Kyoto Protocol. There are formidable difficulties in developing metrics and these are particularly acute for such short-lived species. One difficulty concerns the choice of an appropriate structure for the metric (which may depend on, for example, the design of any climate policy it is intended to serve) and the associated value judgements on the appropriate time periods to consider; these choices affect the perception of the relative importance of short- and long-lived species. A second difficulty is the quantification of input parameters (due to underlying uncertainty in atmospheric processes). In addition, for some transport-related emissions, the values of metrics (unlike the gases included in the Kyoto Protocol) depend on where and when the emissions are introduced into the atmosphere – both the regional distribution and, for aircraft, the distribution as a function of altitude, are important. In this assessment of such metrics, we present Global Warming Potentials (GWPs) as these have traditionally been used in the implementation of climate policy. We also present Global Temperature Change Potentials (GTPs) as an alternative metric, as this, or a similar metric may be more appropriate for use in some circumstances. We use radiative forcings and lifetimes from the literature to derive GWPs and GTPs for the main transport-related emissions, and discuss the uncertainties in these estimates. We find large variations in metric (GWP and GTP) values for NOx, mainly due to the dependence on location of emissions but also because of inter-model differences and differences in experimental design. For aerosols we give only global-mean values due to an inconsistent picture amongst available studies regarding regional dependence. The uncertainty in the presented metric values reflects the current state of understanding; the ranking of the various components with respect to our confidence in the given metric values is also given. While the focus is mostly on metrics for comparing the climate impact of emissions, many of the issues are equally relevant for stratospheric ozone depletion metrics, which are also discussed.

Precificação de energia eólica offshore no Brasil

Offshore wind power emits low amounts of gases, is renewable and has better performance than onshore due to its greater stability and higher wind power density, less visual and noise impact, among others. Brazil has a high capacity of generation, but has not yet developed any offshore projects. High costs are a strong impediment. This study is an effort towards pricing offshore resources through Livelized Cost of Energy - LCOE, which represents the minimum return to cover the costs of development, production and maintenance of a wind project. Initially LCOE was calculated for all Brazilian onshore wind farms listed at Bloomberg New Energy Finance R○, accounting for 71 farms. Then hypothetical offshore wind farms were created from the onshore farms, tripling the cost of generation, which is consistent with the literature, and estimating the offshore energy for two locations off the Brazilian coast using satellite data extracted from National Oceanic and Atmospheric Administration. The results demonstrate that offshore resources have the potential to significantly reduce the energy price due to the better performance of the wind at sea

Obtenção e caracterização de dióxido de estanho nanoestruturado pelo método de síntese contínua por combustão em solução

Continuous Synthesis by Solution Combustion was employed in this work aiming to obtain tin dioxide nanostructured. Basically, a precursor solution is prepared and then be atomized and sprayed into the flame, where its combustion occurs, leading to the formation of particles. This is a recent technique that shows an enormous potential in oxides deposition, mainly by the low cost of equipment and precursors employed. The tin dioxide (SnO2) nanostructured has been widely used in various applications, especially as gas sensors and varistors. In the case of sensors based on semiconducting ceramics, where surface reactions are responsible for the detection of gases, the importance of surface area and particle size is even greater. The preference for a nanostructured material is based on its significant increase in surface area compared to conventional microcrystalline powders and small particle size, which may benefit certain properties such as high electrical conductivity, high thermal stability, mechanical and chemical. In this work, were employed as precursor solution tin chloride dehydrate diluted in anhydrous ethyl alcohol. Were utilized molar ratio chloride/solvent of 0,75 with the purpose of investigate its influence in the microstructure of produced powder. The solution precursor flux was 3 mL/min. Analysis with X-ray diffraction appointed that a solution precursor with molar ratio chloride/solvent of 0,75 leads to crystalline powder with single phase and all peaks are attributed to phase SnO2. Parameters as distance from the flame with atomizer distance from the capture system with the pilot, molar ratio and solution flux doesn t affect the presence of tin dioxide in the produced powder. In the characterization of the obtained powder techniques were used as thermogravimetric (TGA) and thermodiferential analysis (DTA), particle size by laser diffraction (GDL), crystallographic analysis by X-ray diffraction (XRD), morphology by scanning electron microscopy (SEM), transmission electron microscopy (TEM), specific surface area (BET) and electrical conductivity analysis. The techniques used revealed that the SnO2 exhibits behavior of a semiconductor material, and a potentially promising material for application as varistor and sensor systems for gas

Alternativas de ultimação de resíduo plástico termofixo

In the present work it was developed originals alternatives of enveronmentally safe and economically viable destination of thermoset plastic residue from a button factory, which at presnte stores such residue tempor and in a way that is inconvenient to the atmosphere, a waiting safe solutions. As the residue is not recycleab and its burning leberates strongly aggressive gases, safe alternatives were researched. Inicially, ghe residue in incineration was performed in cement ovens with precise control ofe emission of gases, but it was proved inviable due to its low calorific power, as well as the liberation of free lead in the ashes. An original and feasible option was the residue confinemente in soil-ciment blocks, lohich resulted in blocks highly resistant to simple compression with structural block, and also a significant increase in thermal resistence. Was got up other options of original and important composites as: making of blocks for pré-moulded flagstone, internal coating of walls with plaster being obtained good texture results, replenish of ceramic blocks and blocks with cement, also implying in increase of thermal resistance. Besides these original and scientific contributions, the it was technologically contribution of defreadation with suggestions of the material using torch of thermal plasm; for this was projected, built, characterized and tested a torch to it shapes it being obtained exciting results for the development of this technology come back for ending destruction from all the types of inconvenient garbage to the atmosphere

Estudo paramétrico da recuperação de óleo no processo de drenagem gravitacional com injeção de CO2

The gas injection has become the most important IOR process in the United States. Furthermore, the year 2006 marks the first time the gas injection IOR production has surpassed that of steam injection. In Brazil, the installation of a petrochemical complex in the Northeast of Brazil (Bahia State) offers opportunities for the injection of gases in the fields located in the Recôncavo Basin. Field-scale gas injection applications have almost always been associated with design and operational difficulties. The mobility ratio, which controls the volumetric sweep, between the injected gas and displaced oil bank in gas processes, is typically unfavorable due to the relatively low viscosity of the injected gas. Furthermore, the difference between their densities results in severe gravity segregation of fluids in the reservoirs, consequently leading to poor control in the volumetric sweep. Nowadays, from the above applications of gas injection, the WAG process is most popular. However, in attempting to solve the mobility problems, the WAG process gives rise to other problems associated with increased water saturation in the reservoir including diminished gas injectivity and increased competition to the flow of oil. The low field performance of WAG floods with oil recoveries in the range of 5-10% is a clear indication of these problems. In order to find na effective alternative to WAG, the Gas Assisted Gravity Drainage (GAGD) was developed. This process is designed to take advantage of gravity force to allow vertical segregation between the injected CO2 and reservoir crude oil due to their density difference. This process consists of placing horizontal producers near the bottom of the pay zone and injecting gás through existing vertical wells in field. Homogeneous models were used in this work which can be extrapolated to commercial application for fields located in the Northeast of Brazil. The simulations were performed in a CMG simulator, the STARS 2007.11, where some parameters and their interactions were analyzed. The results have shown that the CO2 injection in GAGD process increased significantly the rate and the final recovery of oil

Reforma a seco de metano com catalisadores Ni/MCM-41 sintetizados a partir de fontes alternativas de sílica

The production of synthesis gas has received renewed attention due to demand for renewable energies to reduce the emissions of gases responsible for enhanced greenhouse effect. This work was carried out in order to synthesize, characterize and evaluate the implementation of nickel catalysts on MCM-41 in dry reforming reactions of methane. The mesoporous molecular sieves were synthesized using as silica sources the tetraethyl orthosilicate (TEOS) and residual glass powder (PV). The sieves were impregnated with 10% nickel to obtain the metallic catalysts (Ni/MCM-41). These materials were calcined and characterized by Thermogravimetric Analysis (TG), Infrared spectroscopy (FTIR), X-ray Diffraction (XRD), Temperature-Programmed Reduction (TPR) and N2 Adsorption/Desorption isotherms (BET/BJH). The catalytic properties of the samples were evaluated in methane dry reforming with CO2 in order to produce synthesis gas to be used in the petrochemical industry. The materials characterized showed hexagonal structure characteristic of mesoporous material MCM-41 type, being maintained after impregnation with nickel. The samples presented variations in the specific surface area, average volume and diameter of pores based on the type of interaction between the nickel and the mesoporous support. The result of the the catalytic tests showed conversions about 91% CO2, 86% CH4, yelds about 85% CO and 81% H2 to Ni/MCM-41_TEOS_C, and conversions about 87% CO2, 82% CH4, yelds about 70% CO and 59% H2 to Ni/MCM-41_PV_C. The similar performance confirms that the TEOS can be replaced by a less noble materials

Análise de desempenho de um refrigerador de pequeno porte com drop in de refrigerantes hidrocarbonetos

From what was stated in the Montreal Protocol, the researchers and refrigeration industry seek substitutes for synthetic refrigerants -chlorofluorocarbons (CFCs) and HCFCs (HCFC) - that contribute to the depletion of the ozone layer. The phase-out of these substances was started using as one of the replacement alternatives the synthetic fluids based on hydro fluorocarbons (HFCs) that have zero potential depletion of the ozone layer. However, contribute to the process of global warming. HFC refrigerants are greenhouse gases and are part of the group of gases whose emissions must be reduced as the Kyoto Protocol says. The hydrocarbons (HC's), for not contribute to the depletion of the ozone layer, because they have very low global warming potential, and are found abundantly in nature, has been presented as an alternative, and therefore, are being used in new home refrigeration equipment in several countries. In Brazil, due to incipient production of domestic refrigerators using HC's, the transition refrigerants remain on the scene for some years. This dissertation deals with an experimental evaluation of the conduct of a drinking fountain designed to work with HFC (R-134a), operating with a mixture of HC's or isobutane (R-600a) without any modification to the system or the lubricating oil. In the refrigeration laboratory of Federal University of Rio Grande do Norte were installed, in a drinking fountain, temperature and pressure sensors at strategic points in the refrigeration cycle, connected to an acquisition system of computerized data, to enable the mapping and thermodynamics analysis of the device operating with R-134a or with a mixture of HC's or with R-600a. The refrigerator-test operating with the natural fluids (mixture of HC's or R-600a) had a coefficient of performance (COP) lower than the R-134a

Análise das emissões atmosféricas por veículos automotores em Natal-RN

The fast urban occupation of Brazil, mainly from the last decade of 50, a sensible degradation of the quality of the air generated mainly for the activities was verified human beings associates to industrialization. From the past years, the situation has gotten worst in function of the increment of the fleet of vehicles in circulation in the great cities. Being these, in the city of Natal-RN, the ones that offer the biggest contributions to the atmospheric pollution. For atmospheric air to be a finite natural resources, indispensable and essential to the maintenance of the life in the land, is necessary to the implementation of action to improve its quality and to protect the health of the population. With the objective to study relative aspects to the characteristics of vehicles in use, the present study it searchs to analyze the levels of emissions of gases generated for vehicles converted bi-fuels into the modalities: natural gas (GNV), gasoline and alcohol, inspected for ends of register and together licensing to the State Department of Transit. One used the data gotten from inspections carried through for the company System Specialized in Inspection To propagate, in the city of the Natal-RN, capital of the State of Rio Grande do Norte, between 14 of November of 2003 and 30 of December of 2004. The analyzed parameters are established in the resolution nº 07/93 CONAMA. Of a total of 1.517 inspected vehicles, a average of 15,2% of failed was gotten, or either, that they emit levels of pollution above of the limits established for the legislation, below of the national average that is of 20,0%. The analysis of the data discloses that 7.3% of the fleet are converted the GNV; the growth of vehicles converted the GNV into the city is gradual, with a average of increment in last the 4 years of 23,3%; it has a vehicle predominance that has as combustible original to the gasoline (88,2%); the inspected fleet has average age of 8 years of use, considered young for the Brazilian standards, except for the moved one to the alcohol (average of use of 15 years). Moreover, the type of fuel is not the main parameter to define the indices of emissions; the age of the fleet is the parameter most important when emission is analyzed to propagate; the gas that more generates failed in the inspections is the corrected carbon monoxide; the vehicles generate higher indices of emissions in idling for all the fuels; the presence of the catalyser was not reflected, as it expected, in the reduction of emissions of gases toxic, however when analyzed according to year of manufacture, it was observed that for the vehicles manufactured between 1997 and 2004, reduction of 46,0% in the failed of the vehicles equipped with catalyser was gotten. In conclusion, the fleet of the studied sample, in average terms, takes care of to the requirements of Resolution CONAMA nº 07/93. The results gotten for the present study can subsidize action of public administrations that aim at to the improvement and the maintenance of the quality of air in the city of Natal-RN, as, for example, to implant a net of monitoramento of the quality of air

Dielectric relaxation and relaxor behavior in bilayered perovskites

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Positronium scattering by a hydrogen molecule including exchange

We perform a three-positronium (Ps) state [Ps(ls,2s,2p)] coupled-channel calculation of Ps-H-2 scattering including the effect of electron exchange. At medium energies, higher excitations and ionization of Ps are treated within the framework of the first Born approximation. In both cases exchange is included using a recently proposed nonlocal model exchange potential which is free of non-orthogonality problems common in the usual antisymmetrization scheme. The present total cross sections at low and medium energies are in encouraging agreement with experiment.

Positronium-hydrogen-atom scattering in a five-state model

The scattering of orthopositronium (Ps) by hydrogen atoms has been investigated in a five-state coupled-channel model allowing for Ps(1s)H(2s,2p) and Ps(2s,2p)H(1s) excitations using a recently proposed electron-exchange model potential. The higher (n greater than or equal to 3) excitations and ionization of the Ps atom are calculated using the first Born approximation. Calculations are reported of scattering lengths, phase shifts. elastic, Ps and H excitation, and total cross sections. Remarkable correlations are observed between the S-wave Ps-H binding energy and the singlet scattering length, effective range, and resonance energy obtained in various model calculations. These correlations suggest that if a Ps-H dynamical model yields the correct result for one of these four observables, it is expected to lead to the correct result for the other three. The present model, which is constructed so as to reproduce the Ps-H resonance at 4.01 eV, automatically yields a Ps-H bound state at - 1.05 eV that compares well with the accurate value of - 1.067 eV. The model leads to a singlet scattering length of 3.72a(0) and effective range of 1.67a(0), whereas the correlations suggest the precise values of 3.50a(0) and 1.65a(0) for these observables, respectively. [S1050-2947(99)07703-3].

Positronium atom scattering by H-2 in a coupled-channel framework

The scattering of ortho-positronium (Ps) by H-2 has been investigated using a three-Ps-state (Ps(1s,2s, 2p)H-2(X (1)Sigma(g)(+))) coupled-channel model and using the Born approximation for higher excitations and ionization of Ps and B (1)Sigma(u)(+) and b (3)Sigma(u)(+) excitations of H-2. We employ a recently proposed time-reversal-symmetric non-local electron-exchange model potential. We present a calculational scheme for solving the body-frame fixed-nuclei coupled-channel scattering equations for Ps-H-2, which simplifies the numerical solution technique considerably. Ps ionization is found to have the leading contribution to target-elastic and all target-inelastic processes. The total cross sections at low and medium energies are in good agreement with experiment.

Electron exchange model potential: Application to positronium helium scattering

The formulation of a suitable nonlocal model potential for electron exchange is presented, checked with electron-hydrogen and electron-helium scattering, and applied to the study of elastic and inelastic scattering and ionization of orthopositronium (Ps) by helium. The elastic scattering and the n=2 excitations of Ps are investigated using a three-Ps-state close-coupling approximation. The higher (n greater than or equal to 3) excitations and ionization of Ps atoms are treated in the framework of the Born approximation with present exchange. Calculations are reported of phase shifts and elastic, Ps excitation, and total cross sections. The present target elastic total cross section agrees well with experimental results at thermal to medium energies. [S1050-2947(99)04201-8].

Poole-Frenkel effect in amorphous poly(p-phenylene sulfide)

The conductivity of poly(p-phenylene sulfide) (PPS) amorphous samples sandwiched between metallic electrodes has been studied as a function of applied voltage, temperature, and electrode material. The voltage (U) dependence of the currents for electric fields within the range 10(3)-10(6) V/cm exhibits exp beta U-1/2 behavior with beta = beta(Schottky) below the glass transition temperature (T-g congruent to 90 degrees C), and beta = beta(Poole-Frenkel) above T-g. Coordinated temperature measurements of de currents with different metallic contacts and thermally stimulated currents (TSC) indicate, however, that the conductivity at T < T-g is consistent with the so-called ''anomalous'' Poole-Frenkel effect rather than the Schottky effect. Consequently, the p-type conductivity in amorphous PPS is proposed to be a bulk-limited process due to ionization of two different types of acceptor centers in the presence of neutral hole traps. (C) 1996 John Wiley & Sons, Inc.