An insight into the theoretical investigation of possible piezoelectric effect in samarium titanate (SmTiO3)

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Quantum chemical modeling of perovskite: An investigation of piezoelectricity in ferrite of yttrium

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Solar energy budgets in central Amazonian ecosystems: a comparison between natural forest and bare soil areas

In order to estimate the deforestation consequences on the actual solar energy budget of the Central Amazon Region, two ecosystems of different characteristics were compared. The present conditions of the region were represented by a typical 'terra firme' forest cover located at INPA's Ducke Forest Reserve, where the measurements necessary to evaluate its solar energy balance were carried out. The second ecosystem, simulating a deforested area, was represented by an area about 1.0 ha without natural vegetation and situated in the same Reserve. In this area lysimeters were placed, two of them filled with yellow latosol and two others with quartzose sand soil. Both soils are representative soils in the region. Their water balances were taken into account as well as the other parameters necessary to compute the solar energy balances. The results showed that water loss by evaporation was about 41.8% of the total precipitation in the yellow latosol lysimeters and about 26.4% for the quartzose sand ones. For the forest cover it was estimated an evapotranspiration of 67.9% of the rainfall amount. In relation to solar energy balance calculated for the forest cover, it was found that 83.1% of the total energy incoming to this ecosystem was used by the evapotranspiration process, while the remaining of 16.9% can be taken as sensible heat. For bare soils, 55.1% and 31.8% of the total energy were used as latent heat by yellow latosol and quartzose sand soils, respectively. So, the remaining amounts of 44.9% and 68.2% were related to sensible heat and available to atmospheric air heating of these ecosystems. Such results suggest that a large deforestation of the Amazon Region would have direct consequences on their water and solar radiation balances, with an expected change on the actual climatic conditions of the region. © 1993.

Energy and momentum for the electromagnetic field described by three outstanding electrodynamics

A prescription for computing the symmetric energy-momentum tensor from the field equations is presented. The method is then used to obtain the total energy and momentum for the electromagnetic field described by Maxwell electrodynamics, Born-Infeld nonlinear electrodynamics, and Podolsky generalized electrodynamics, respectively. © 1997 American Association of Physics Teachers.

Quantum mechanical study of YTiO3 to the investigation of piezoelectricity

In previous articles we reported through theoretical studies the piezoelectric effect in BaTiO3, SmTiO3, and YFeO3. In this paper, we used the Douglas-Kroll-Hess (DKH) second-order scalar relativistic method to investigate the piezoelectricity in YTiO3. In the calculations we used the [6s4p] and [10s5p4d] Gaussian basis sets for the O (3P) and Ti (5S) atoms, respectively, from the literature in combination with the (30s21p16d)/[15s9p6d] basis set for the Y ( 3D) atom, obtained by generator coordinate Hartree-Fock (GCHF) method, and they had their quality evaluated using calculations of total energy and orbital energies (HOMO and HOMO-1) of the 2TiO+1 and 1YO+1 fragments. The dipole moment, the total energy, and the total atomic charges in YTiO3 in C s space group were calculated. When we analyze those properties we verify that it is reasonable to believe that YTiO3 does not present piezoelectric properties. Copyright © 2011 Raimundo Dirceu de Paula Ferreira et al.

Energy expenditure during multiple sets of leg press and bench press

The purpose of this study was to quantify energy expenditure (EE) during multiple sets of leg press (LP) and bench press (BP) exercises in 10 males with at least 1 yr of resistance training (RT). The subjects underwent two sessions to determine 1 repetition maximum (1RM) on the BP and LP and one protocol consisting of a warm up and 4 sets for 10 repetitions at 70% 1RM with a 3-min rest period between sets for each exercise. Energy expenditure was calculated as the sum of oxygen uptake (aerobic component), EPOC, and lactate production (anaerobic component). There were no significant differences in EE between exercises for sets 1 to 4 and the total energy expended. However, statistical analysis revealed a significant difference (P<0.05) between exercises in RT economy (BP, 0.0206 ± 0.0044 kcal·kg-1 vs. LP, 0.0051 ± 0.0015 kcal·kg-1). Within exercise comparison showed set 4 was significantly different from sets 1 and 3 for BP, and for LP a significant difference was found between set 4 and sets 1, 2 and 3. Our results point to an increase in EE during multiple sets at 70% 1RM and show that in spite of the difference in muscle mass involved and total work done during each type of exercise, EE was not different due to greater economy during the LP.

A teoria do funcional da densidade na caracterização de fases intermetálicas ordenadas

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Estudo teórico das propriedades estruturais e eletrônicas do GaN e do semicondutor magnético Ga1-xMnxN no bulk e na superfície

Pós-graduação em Ciência e Tecnologia de Materiais - FC

Theoretical investigation of geometric configurations and vibrational spectra in citric acid complexes

The performance of advanced electronic ceramics is directly related to the synthesis route employed. Sol-gel methods are widely used for this purpose. However, the physicochemical intermediate steps are still not well understood. Better understanding and control of these processes can improve the final quality of samples. In this work, we studied theoretically the formation of metal complexes between citric acid and lithium or barium metal cations with different citric acid/metal proportions, using Density Functional Theory electronic structure calculations. Infrared and Raman scattering spectra were simulated for the more stable geometric configurations. Using this methodology, we identified some features of complexes formed in the synthesis process. Our results show that the complexes can be distinguished by changes in the bands assigned to C=O, COH-, and COO- group vibrations. An estimate of the most stable complexes is made based on total energy.

Prediction of dopant atom distribution on nanocrystals using thermodynamic arguments

A theoretical approach aiming at the prediction of segregation of dopant atoms on nanocrystalline systems is discussed here. It considers the free energy minimization argument in order to provide the most likely dopant distribution as a function of the total doping level. For this, it requires as input (i) a fixed polyhedral geometry with defined facets, and (ii) a set of functions that describe the surface energy as a function of dopant content for different crystallographic planes. Two Sb-doped SnO2 nanocrystalline systems with different morphology and dopant content were selected as a case study, and the calculation of the dopant distributions expected for them is presented in detail. The obtained results were compared to previously reported characterization of this system by a combination of HRTEM and surface energy calculations, and both methods are shown to be equivalent. Considering its application pre-requisites, the present theoretical approach can provide a first estimation of doping atom distribution for a wide range of nanocrystalline systems. We expect that its use will support the reduction of experimental effort for the characterization of doped nanocrystals, and also provide a solution to the characterization of systems where even state-of-art analytical techniques are limited.

Changes in irradiance and energy density in relation to different curing distances

The present study aimed to assess the influence of curing distance on the loss of irradiance and power density of four curing light devices. The behavior in terms of power density of four different dental curing devices was analyzed (Valo, Elipar 2, Radii-Cal, and Optilux-401) using three different distances of photopolymerization (0 mm, 4 mm, and 8 mm). All devices had their power density measured using a MARC simulator. Ten measurements were made per device at each distance. The total amount of energy delivered and the required curing time to achieve 16 J/cm2 of energy was also calculated. Data were statistically analyzed with one-way analysis of variance and Tukey’s tests (p < 0.05). The curing distance significantly interfered with the loss of power density for all curing light devices, with the farthest distance generating the lowest power density and consequently the longer time to achieve an energy density of 16 J/cm2 (p < 0.01). Comparison of devices showed that Valo, in extra power mode, showed the best results at all distances, followed by Valo in high power mode, Valo in standard mode, Elipar 2, Radii-Cal, and Optilux-401 halogen lamp (p < 0.01). These findings indicate that all curing lights induced a significant loss of irradiance and total energy when the light was emitted farther from the probe. The Valo device in extra power mode showed the highest power density and the shortest time to achieve an energy density of 16 J/cm2 at all curing distances.

Energy balance for ethyl alcohol production from crops

Energy requirements to produce ethyl alcohol from three different crops in Brazil (sugarcane, cassava, and sweet sorghum) were calculated. Figures are presented for the agricultural and industrial phases. The industrial phase is always more energy-intensive, consuming from 60 to 75 percent of the total energy. Sugarcane is the more efficient crop for ethyl alcohol production, followed by sweet sorghum and cassava from a net energy viewpoint. The utilization of sweet sorghum stems might increase the total energy gain from this crop to almost the same level as sugarcane. Cassava has a lower energy gain at the present state of agriculture in Brazil. Copyright © 1978 AAAS.

Bio-energy conversion cost: a new index to evaluate the bioeconomic eficiency

This study evaluated a nonlinear programming excel workbook PPFR (http://www.fmva.unesp.br/ppfr) for determining the optimum nutrient density and maximize margins. Two experiments were conducted with 240 one-day-old female chicks and 240 one-day-old male chicks distributed in 48 pens (10 chicks per pen, 4 replicates) in a completely randomized design. The treatments include the average price history (2009s and 2010s) for broiler increased and decreased by 25% or 50% (5 treatments to nonlinear feed formulation) and 1 linear feed formulation. Body gain, feed intake, feed conversion were measured at 21, 42 and 56 d of age. Chicks had ad libitum access to feed and water in floor pens with wood shavings as litter. The bio-economic Energy Conversion [BEC= (Total energy intake*Feed weighted cost per kg)/ (Weight gain*kg live chicken cost)] was more sensitive for measuring the bio-economic performance for broilers, and especially with better magnitude. This allowed a better assessment of profitability, the rate of growth and not just energy consumption, the production of broilers, by incorporating energy consumption, allowing for more sensitivity to the new index (BEC). The BEC was demonstrated that the principle of nonlinear formulation minimizes losses significantly (P<0.05), especially under unfavorable conditions the price of chicken in the market. Thus, when considering that a diet of energy supply shows up as the most expensive item of a formulation, it should compose necessarily the formula proposed for a bio-economic index. Thus, there is need to evaluate more accurately, not only the ingredients of a ration, but the impact of nutrients on the stability of a solution, mainly due to the energy requirement. This strategy promotes better accuracy for decision making under conditions of uncertainty, to find alternative post-formulation. From the above, both weight gain and feed conversion, as traditional performance indicators, cannot finalize or predict a performance evaluation of an economic system creating increasingly intense and competitive. Thus, the energy concentration of the diet becomes more important definition to feed formulator, by directly impact profit activity by interactions with the density of nutrients. This allowed a better evaluation of profitability, the rate of energy performance for broilers, by incorporating the energy consumption formula, allowing more sensitivity to the new index (BEC). These data show that nonlinear feed formulation is a toll to offer new opportunities for poultry production to improved profitability.

Limitações da utilização do equivalente metabólico (MET) para estimativa do gasto energético em atividades físicas

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Thin polymer films prepared by plasma immersion ion implantation and deposition

This work describes an investigation of the properties of polymer films prepared by plasma immersion ion implantation and deposition. Films were synthesized from low pressure benzene glow discharges, biasing the samples with 25 W negative pulses. The total energy deposited in the growing layer was varied tailoring simultaneously pulse frequency and duty cycle. The effect of the pulse characteristics on the chemical composition and mechanical properties of the films was studied by X-ray photoelectron spectroscopy (XPS) and nanoindentation, respectively. Analysis of the deconvoluted C 1s XPS peaks demonstrated that oxygen was incorporated in all the samples. The chemical modifications induced structural reorganization, characterized by chain cross-linking and unsaturation, affecting material properties. Hardness and plastic resistance parameter increased under certain bombardment conditions. An interpretation is proposed in terms of the total energy delivered to the growing layer. (C) 2004 Elsevier B.V. All rights reserved.