924 resultados para Gibbs energy of mixing
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The exchange energy of an arbitrary collinear-spin many-body system in an external magnetic field is a functional of the spin-resolved charge and current densities, E(x)[n(up arrow), n(down arrow), j(up arrow), j(down arrow)]. Within the framework of density-functional theory (DFT), we show that the dependence of this functional on the four densities can be fully reconstructed from either of two extreme limits: a fully polarized system or a completely unpolarized system. Reconstruction from the limit of an unpolarized system yields a generalization of the Oliver-Perdew spin scaling relations from spin-DFT to current-DFT. Reconstruction from the limit of a fully polarized system is used to derive the high-field form of the local-spin-density approximation to current-DFT and to magnetic-field DFT.
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The batch-operated bromate/phosphate/acetone/dual catalyst system was studied at four temperatures between 5 and 35 degrees C. The dynamics was simultaneously followed by potential measurements with platinum and bromide selective electrodes, and spectroscopically at two different wavelengths. By simultaneously recording these four time series it was possible to characterize the dynamics of the sequential oscillations that evolve in time. The existence of three sequential oscillatory patterns at each temperature allowed estimating the activation energies in each case. Along with the activation energy of the induction period, it was possible to trace the time evolution of the overall activation energy at four different stages as the reaction proceeds. The study was carried out for two different sets of initial concentrations and it was observed that the overall activation energy increases as reactants turn into products. This finding was propounded as a result of the decrease in the driving force, or the system`s affinity, of the catalytic oxidative bromination of acetone with acidic bromate, as the closed system evolves toward the thermodynamic equilibrium.
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Density functional calculation at B3LYP level was employed to study the surface oxygen vacancies and the doping process of Co, Cu and Zn on SnO2 (110) surface models. Large clusters, based on (SnO2)(15) models, were selected to simulate the oxidized (Sn15O30), half-reduced (Sn15O29) and the reduced (Sn15O28) surfaces. The doping process was considered on the reduced surfaces: Sn13Co2O28, Sn13Cu2O28 and Sn13Zn2O28. The results are analyzed and discussed based on a calculation of the energy levels along the bulk band gap region, determined by a projection of the monoelectron level structure on to the atomic basis set and by the density of states. This procedure enables one to distinguish the states coming from the bulk, the oxygen vacancies and the doping process, on passing from an oxidized to a reduced surface, missing bridge oxygen atoms generate electronic levels along the band gap region, associated with 5s/5p of four-/five-fold Sn and 2p of in-plane O centers located on the exposed surface, which is in agreement with previous theoretical and experimental investigations. The formation energy of one and two oxygen vacancies is 3.0 and 3.9 eV, respectively. (C) 2001 Elsevier B.V. B.V. All rights reserved.
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Prosthetic composite is a widely used biomaterial that satisfies the criteria for application as an organic implant without adverse reactions. Polyethylene therephthalate (PET) fiber-reinforced composites have been used because of the excellent cell adhesion, biodegradability and biocompatibility. The chemical inertness and low surface energy of PET in general are associated with inadequate bonds for polymer reinforcements. It is recognized that the high strength of composites, which results from the interaction between the constituents, is directly related to the interfacial condition or to the interphase. A radio frequency plasma reactor using oxygen was used to treat PET fibers for 5, 20, 30 and 100 s. The treatment conditions were 13.56 MHz, 50 W, 40 Pa and 3.33 x 10(-7) m(3)/s. A Rame-Hart goniometer was used to measure the contact angle and surface energy variation of fibers treated for different times. The experimental results showed contact angle values from 47degrees to 13degrees and surface energies from 6.4 x 10(-6) to 8.3 x 10(-6) J for the range of 5 to 100 s, respectively. These results were confirmed by the average ultimate tensile strength of the PET fiber/polymethylmethacrylate (PMMA) matrix composite tested in tensile mode and by scanning electron microscopy. (C) 2003 Elsevier B.V. All rights reserved.
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Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
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A data sample corresponding to an integrated luminosity of 2.1 fb(-1) collected by the D phi detector at the Fermilab Tevatron Collider was analyzed to search for squarks and gluinos produced in p (p) over bar collisions at a center-of-mass energy of 1.96 TeV. No evidence for the production of such particles was observed in topologies involving jets and missing transverse energy, and 95% C.L. lower limits of 379 GeV and 308 GeV were set on the squark and gluino masses, respectively, within the framework of minimal supergravity with tan beta = 3, A(0) = 0, and mu < 0. The corresponding previous limits are improved by 54 GeV and 67 GeV. (c) 2008 Elsevier B.V. All rights reserved.
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We present a measurement of the forward-backward charge asymmetry (A(FB)) in pp -> Z/gamma(*)+X -> e(+)e(-)+X events at a center-of-mass energy of 1.96 TeV using 1.1 fb(-1) of data collected with the D0 detector at the Fermilab Tevatron collider. A(FB) is measured as a function of the invariant mass of the electron-positron pair, and found to be consistent with the standard model prediction. We use the A(FB) measurement to extract the effective weak mixing angle sin(2)theta(eff)(W)=0.2326 +/- 0.0018(stat)+/- 0.0006(syst).
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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
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Some properties of the annular billiard under the presence of weak dissipation are studied. We show, in a dissipative system, that the average energy of a particle acquires higher values than its average energy of the conservative case. The creation of attractors, associated with a chaotic dynamics in the conservative regime, both in appropriated regions of the phase space, constitute a generic mechanism to increase the average energy of dynamical systems.
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Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
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We used dynamic light scattering (DLS), a steady-state fluorescence, time resolved fluorescence quenching (TRFQ), tensiometry, conductimetry, and isothermal titration calorimetry (ITC) to investigate the self-assembly of the cationic surfactant cetyltrimethylammonium sulfate (CTAS) in aqueous solution, which has SO42- as divalent counterion. We obtained the critical micelled concentration (cmc), aggregation number (N-agg), area per monomer (a(0)), hydrodynamic radius (R-H), and degree of counterion dissociation (alpha) of CTAS micelles in the absence and presence of up to 1 M Na2SO4 and at temperatures of 25 and 40 degrees C. Between 0.01 and 0.3 M salt the hydrodynamic radius of CTAS micelle R-H approximate to 16 angstrom is roughly independent on Na2SO4 concentration; below and above this concentration range R-H increases steeply with the salt concentration, indicating micelle structure transition, from spherical to rod-like structures. R-H increases only slightly as temperature increases from 25 to 40 degrees C, and the cmc decreases initially very steeply with Na2SO4 concentration up to about 10 mM, and thereafter it is constant. The area per surfactant at the water/air interface, a(0), initially increases steeply with Na2SO4 concentration, and then decrases above ca. 10 mM. Conductimetry gives alpha = 0.18 for the degree of counterion dissociation, and N-agg obtained by fluorescence methods increases with surfactant concentration but it is roughly independent of up to 80 mM salt. The ITC data yield cmc of 0.22 mM in water, and the calculated enthalpy change of micelle formation, Delta H-mic = 3.8 kJ mol(-1), Gibbs free energy of micellization of surfactant molecules, Delta G(mic) = -38.0 kJ mol(-1) and entropy T Delta S-mic = 41.7 kJ mol(-1) indicate that the formation of CTAS micelles is entropy-driven. (c) 2006 Elsevier B.V. All rights reserved.
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The problem of escape/capture is encountered in many problems of the celestial mechanics -the capture of the giants planets irregular satellites, comets capture by Jupiter, and also orbital transfer between two celestial bodies as Earth and Moon. To study these problems we introduce an approach which is based on the numerical integration of a grid of initial conditions. The two-body energy of the particle relative to a celestial body defines the escape/capture. The trajectories are integrated into the past from initial conditions with negative two-body energy. The energy change from negative to positive is considered as an escape. By reversing the time, this escape turns into a capture. Using this technique we can understand many characteristics of the problem, as the maximum capture time, stable regions where the particles cannot escape from, and others. The advantage of this kind of approach is that it can be used out of plane (that is, for any inclination), and with perturbations in the dynamics of the n-body problem. © 2005 International Astronomical Union.
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We study an ultracold and dilute superfluid Bose-Fermi mixture confined in a strictly one-dimensional (1D) atomic waveguide by using a set of coupled nonlinear mean-field equations obtained from the Lieb-Liniger energy density for bosons and the Gaudin-Yang energy density for fermions. We consider a finite Bose-Fermi interatomic strength gbf and both periodic and open boundary conditions. We find that with periodic boundary conditions-i.e., in a quasi-1D ring-a uniform Bose-Fermi mixture is stable only with a large fermionic density. We predict that at small fermionic densities the ground state of the system displays demixing if gbf >0 and may become a localized Bose-Fermi bright soliton for gbf <0. Finally, we show, using variational and numerical solutions of the mean-field equations, that with open boundary conditions-i.e., in a quasi-1D cylinder-the Bose-Fermi bright soliton is the unique ground state of the system with a finite number of particles, which could exhibit a partial mixing-demixing transition. In this case the bright solitons are demonstrated to be dynamically stable. The experimental realization of these Bose-Fermi bright solitons seems possible with present setups. © 2007 The American Physical Society.
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Pigs are quite sensitive to high environmental temperatures and the thermoregulation mechanisms represent great expenses in energy for heating loss, reducing animal well-being and production performance, and altering carcass quality. The aim of this study was to assess the effects of sex and dietary energy level in growing-finishing pigs submitted to characteristic seasonal variation of temperature in subtropical humid climate, and to propose a mathematical model to predict growth performance and carcass characteristics. Twenty-eight crossbred growing-finishing pigs were randomly allotted to twelve treatments, in a 2x2x3 factorial trial (2 sex; 2 environmental conditions, and 3 energy levels). Heat stress condition (climatic chamber) showed temperatures of 31 oC at 7:00 and 22 oC at 17:00 (maximum of 33 °C) and thermal comfort condition (stall) showed temperatures of 18 °C at 7:00 and 24 °C (maximum of 27 °C). Pigs were fed ad libitum with diets containing 12.2 (low), 13.6 (medium) and 15.0 (high) MJ ME/ kg DM. Voluntary feed intake, daily weight gain, and final body weight were higher (P<0.01) at thermal comfort condition and were influenced by sex (P<0.01) in growing pigs. Feed to gain ratio decreased as the energy level increased (P<0.01), with values of 2.67, 2.59, and 2.32 (12.2, 13.6, and 15.0 MJ ME/kg DM, respectively). There was energy level and sex interaction only for daily weight gain. Regarding finishing pigs, environmental conditions also showed effects (P<0.01) on voluntary feed intake, daily weight gain, and final body weight. Performance of pigs was better at thermal comfort condition. Feed to gain ratio values were 3.55, 3.42, and 2.95 for low, medium, and high energy level, respectively. Interactions between energy level and sex were observed for voluntary feed intake, daily weight gain, and final body weight (P<0.05). Carcass yield and quality were affected by environmental condition and dietary energy level. Both hot and cold carcass weight increased as energy of ration increased. Cold carcass weight increased by 1.142 kg/MJ EM whereas backfat thickness was up to 252 mm/MJ EM. Longissimus thoracis muscle thickness was around 16 mm smaller in pigs under heat stress, but lean content was 2.68% higher in those animals. Regression equations were proposed to predict the performance values in the different situations studied.