967 resultados para Total-energy Calculations


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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.

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

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Pós-graduação em Ciência e Tecnologia de Materiais - FC

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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.

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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.

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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.

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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.

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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.

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

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The purpose of this study was to investigate energy system contributions and energy costs in combat situations. The sample consisted of 10 male taekwondo athletes (age: 21 +/- 6 years old; height: 176.2 +/- 5.3 cm; body mass: 67.2 +/- 8.9 kg) who compete at the national or international level. To estimate the energy contributions, and total energy cost of the fights, athletes performed a simulated competition consisting of three 2 min rounds with a 1 min recovery between each round. The combats were filmed to quantify the actual time spent fighting in each round. The contribution of the aerobic (WAER), anaerobic alactic (W-PCR), and anaerobic lactic (Wleft perpendicularLA-right perpendicular) energy systems was estimated through the measurement of oxygen consumption during the activity, the fast component of excess post-exercise oxygen consumption, and the change in blood lactate concentration in each round, respectively. The mean ratio of high intensity actions to moments of low intensity (steps and pauses) was similar to 1:7. The W-AER, W-PCR and (Wleft perpendicularLA-right perpendicular) system contributions were estimated as 120 +/- 22 kJ (66 +/- 6%), 54 +/- 21 kJ (30 +/- 6%), 8.5 kJ (4 +/- 2%), respectively. Thus, training sessions should be directed mainly to the improvement of the anaerobic alactic system (responsible by the highintensity actions), and of the aerobic system (responsible by the recovery process between high- intensity actions).

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This study evaluates the potential for using different effluents for simultaneous H-2 and CH4 production in a two-stage batch fermentation process with mixed microflora. An appreciable amount of H-2 was produced from parboiled rice wastewater (23.9 mL g(-1) chemical oxygen demand [COD]) and vinasse (20.8 mL g(-1) COD), while other effluents supported CH4 generation. The amount of CH4 produced was minimum for sewage (46.3 mL g(-1) COD), followed by parboiled rice wastewater (115.5 mL g(-1) COD) and glycerol (180.1 mL g(-1) COD). The maximum amount of CH4 was observed for vinasse (255.4 mL g(-1) COD). The total energy recovery from vinasse (10.4 kJ g(-1) COD) corresponded to the maximum COD reduction (74.7 %), followed by glycerol (70.38 %, 7.20 kJ g(-1) COD), parboiled rice wastewater (63.91 %, 4.92 kJ g(-1) COD), and sewage (51.11 %, 1.85 kJ g(-1) COD). The relatively high performance of vinasse in such comparisons could be attributed to the elevated concentrations of macronutrients contained in raw vinasse. The observations are based on kinetic parameters of H-2 and CH4 production and global energy recovery of the process. These observations collectively suggest that organic-rich effluents can be deployed for energy recovery with sequential generation of H-2 and CH4.

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OBJETIVO: Descrever o valor energético total e contribuição percentual de calorias por macronutrientes da alimentação de idosos domiciliados em Fortaleza/CE. MÉTODOS: Este estudo é populacional, transversal e domiciliar. Participaram deste estudo 458 idosos (66,6% mulheres). As variáveis avaliadas foram: valor energético total (VET) da alimentação e contribuição percentual de calorias por proteínas, carboidratos e lipídios. Os resultados são apresentados sob a forma de médias, desvios-padrão e distribuição percentilar (P5, P10, P25, P50, P75, P90, P95). Os testes t-Student e análise de variância (ANOVA de uma via) com o teste Post Hoc LSD foram utilizados para verificar a diferença estatística das médias entre dois grupos e entre três grupos ou mais, respectivamente. RESULTADOS: Ao comparar os valores médios do VET entre as categorias das variáveis socioeconômico-demográficas foi encontrada diferença estatisticamente significativa entre as mulheres para cor, anos de estudo e nível socioeconômico. Entre os homens foram encontradas diferenças para anos de estudo e nível socioeconômico. O valor energético médio da alimentação dos homens foi significativamente superior ao das mulheres. Entre as mulheres o valor médio foi 1.236,4 kcal e entre os homens foi 1.475,8 kcal. Os valores médios da contribuição percentual de calorias por proteínas, carboidratos e lipídios foram semelhantes entre homens e mulheres. CONCLUSÃO: Os idosos deste estudo apresentam diferenças significativas nas médias do valor energético da alimentação entre os sexos e entre as categorias de anos de estudo e nível socioeconómico. As mulheres apresentaram, ainda, diferenças significativas entre as categorias de cor. A contribuição relativa média dos macronutrientes no valor energético da alimentação foi semelhante entre os sexos e grupos etários.

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In this present work we present a methodology that aims to apply the many-body expansion to decrease the computational cost of ab initio molecular dynamics, keeping acceptable accuracy on the results. We implemented this methodology in a program which we called ManBo. In the many-body expansion approach, we partitioned the total energy E of the system in contributions of one body, two bodies, three bodies, etc., until the contribution of the Nth body [1-3]: E = E1 + E2 + E3 + …EN. The E1 term is the sum of the internal energy of the molecules; the term E2 is the energy due to interaction between all pairs of molecules; E3 is the energy due to interaction between all trios of molecules; and so on. In Manbo we chose to truncate the expansion in the contribution of two or three bodies, both for the calculation of the energy and for the calculation of the atomic forces. In order to partially include the many-body interactions neglected when we truncate the expansion, we can include an electrostatic embedding in the electronic structure calculations, instead of considering the monomers, pairs and trios as isolated molecules in space. In simulations we made we chose to simulate water molecules, and use the Gaussian 09 as external program to calculate the atomic forces and energy of the system, as well as reference program for analyzing the accuracy of the results obtained with the ManBo. The results show that the use of the many-body expansion seems to be an interesting approach for reducing the still prohibitive computational cost of ab initio molecular dynamics. The errors introduced on atomic forces in applying such methodology are very small. The inclusion of an embedding electrostatic seems to be a good solution for improving the results with only a small increase in simulation time. As we increase the level of calculation, the simulation time of ManBo tends to largely decrease in relation to a conventional BOMD simulation of Gaussian, due to better scalability of the methodology presented. References [1] E. E. Dahlke and D. G. Truhlar; J. Chem. Theory Comput., 3, 46 (2007). [2] E. E. Dahlke and D. G. Truhlar; J. Chem. Theory Comput., 4, 1 (2008). [3] R. Rivelino, P. Chaudhuri and S. Canuto; J. Chem. Phys., 118, 10593 (2003).

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CIGS-Dünnschichtsolarzellen verbinden hohe Effizienz mit niedrigen Kosten und sind damit eine aussichtsreiche Photovoltaik-Technologie. Das Verständnis des Absorbermaterials CIGS ist allerdings noch lückenhaft und benötigt weitere Forschung. In dieser Dissertation werden Computersimulationen vorgestellt, die erheblich zum besseren Verständnis von CIGS beitragen. Es wurden die beiden Systeme Cu(In,Ga)Se2 und (Cu,In,Vac)Se betrachtet. Die Gesamtenergie der Systeme wurde in Clusterentwicklungen ausgedrückt, die auf der Basis von ab initio Dichtefunktionalrechnungen erstellt wurden. Damit war es möglich Monte Carlo (MC)-Simulationen durchzuführen. Kanonische MC-Simulationen von Cu(In,Ga)Se2 zeigen das temperaturabhängige Verhalten der In-Ga-Verteilung. In der Nähe der Raumtemperatur findet ein Übergang von einer geordneten zu einer ungeordneten Phase statt. Unterhalb separiert das System in CuInSe2 und CuGaSe2. Oberhalb existiert eine gemischte Phase mit inhomogen verteilten In- und Ga-Clustern. Mit steigender Temperatur verkleinern sich die Cluster und die Homogenität nimmt zu. Bei allen Temperaturen, bis hin zur Produktionstemperatur der Solarzellen (¼ 870 K), ist In-reiches CIGS homogener als Ga-reiches CIGS. Das (Cu,In,Vac)Se-System wurde mit kanonischen und großkanonischen MC-Simulationen untersucht. Hier findet sich für das CuIn5Se8-Teilsystem ein Übergang von einer geordneten zu einer ungeordneten Phase bei T0 = 279 K. Großkanonische Simulationen mit vorgegebenen Werten für die chemischen Potentiale von Cu und In wurden verwendet, um die Konzentrations- Landschaft und damit die sich ergebenden Stöchiometrien zu bestimmen. Stabilitätsbereiche wurden für stöchiometrisches CuInSe2 und für die Defektphasen CuIn5Se8 und CuIn3Se5 bei einer Temperatur von 174 K identifiziert. Die Bereiche für die Defektphasen sind bei T = 696 K verschwunden. Die Konzentrations-Landschaft reproduziert auch die leicht Cu-armen Stöchiometrien, die bei Solarzellen mit guten Effizienzen experimentell beobachtet werden. Die Simulationsergebnisse können verwendet werden, um den industriellen CIGS-Produktionspr