274 research outputs found

    Lattice density-functional theory of surface melting: the effect of a square-gradient correction

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    I use the method of classical density-functional theory in the weighted-density approximation of Tarazona to investigate the phase diagram and the interface structure of a two-dimensional lattice-gas model with three phases -- vapour, liquid, and triangular solid. While a straightforward mean-field treatment of the interparticle attraction is unable to give a stable liquid phase, the correct phase diagram is obtained when including a suitably chosen square-gradient term in the system grand potential. Taken this theory for granted, I further examine the structure of the solid-vapour interface as the triple point is approached from low temperature. Surprisingly, a novel phase (rather than the liquid) is found to grow at the interface, exhibiting an unusually long modulation along the interface normal. The conventional surface-melting behaviour is recovered only by artificially restricting the symmetries being available to the density field.Comment: 16 pages, 6 figure

    Evidence of ion diffusion at room temperature in microcrystals of the Bi2Sr2CaCu2O8+delta superconductor

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    We have studied Bi-2212 microcrystals aged at ambient conditions for 40 days. Combined x-ray absorption near edge structure and x-ray fluorescence measurements with micrometer space resolution show both an increase of Cu+^{+} with respect to Cu2+^{2+} and an enrichment in Cu vs Bi and Sr cation content near the sample edges in the b-axis direction. A parallel study on an electrically contacted sample has indirectly detected the O loss, observing both a resistivity increase and an increase in sample thickness near the edges. We conclude that the O out-diffusion along the b-axis is accompanied by Cu cation migration in the same direction.Comment: RevTeX 4, 10 pages, 3 figure

    Study of the Correlation among Luminous Properties of Smart Glazing for Adaptive Energy Saving Buildings

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    A smart window, such as electrochromic or thermochromic windows, may not be able to accomplish at the same time energy efficiency and visual comfort functions, since satisfying one criterium interferes with the other. This recalls to the important issue of establishing precise relationships among parameters affecting energy, glare control, and color rendering tasks and the influence on them of glazing material composition and preparation technique. With this aim, the luminous properties of a number of advanced glazings found in literature and of three home-made electrochromic devices differing by material composition and/or preparation technique are analyzed in this study. The investigation has involved the determination of the CIE (Commission International de l'Eclairage) Color Rendering Index (CIE CRI), the Correlated Color Temperature (CCT), and the luminous transmittance coefficient (tau(V)) of the devices which are discussed with regard to their potential in absolving to energy and visual comfort tasks. Results lead to the main conclusion that the CIE CRI, CCT, and tau(V) indexes are clearly linked by an exponential correlation. At low tau(V) values (tau(V) < 0.5), however, the correlation weakens and the variation of the CIE CRI and CCT indexes becomes entirely material dependent. The influence of preparation technique appears to be irrelevant since the color rendering indexes appear to be well correlated to tau(V) over all the investigated tau(V) range

    The ideal gas as an urn model: derivation of the entropy formula

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    The approach of an ideal gas to equilibrium is simulated through a generalization of the Ehrenfest ball-and-box model. In the present model, the interior of each box is discretized, {\it i.e.}, balls/particles live in cells whose occupation can be either multiple or single. Moreover, particles occasionally undergo random, but elastic, collisions between each other and against the container walls. I show, both analitically and numerically, that the number and energy of particles in a given box eventually evolve to an equilibrium distribution WW which, depending on cell occupations, is binomial or hypergeometric in the particle number and beta-like in the energy. Furthermore, the long-run probability density of particle velocities is Maxwellian, whereas the Boltzmann entropy lnW\ln W exactly reproduces the ideal-gas entropy. Besides its own interest, this exercise is also relevant for pedagogical purposes since it provides, although in a simple case, an explicit probabilistic foundation for the ergodic hypothesis and for the maximum-entropy principle of thermodynamics. For this reason, its discussion can profitably be included in a graduate course on statistical mechanics.Comment: 17 pages, 3 figure

    Systematic Improvement of Classical Nucleation Theory

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    We reconsider the applicability of classical nucleation theory (CNT) to the calculation of the free energy of solid cluster formation in a liquid and its use to the evaluation of interface free energies from nucleation barriers. Using two different freezing transitions (hard spheres and NaCl) as test cases, we first observe that the interface-free-energy estimates based on CNT are generally in error. As successive refinements of nucleation-barrier theory, we consider corrections due to a non-sharp solid-liquid interface and to a non-spherical cluster shape. Extensive calculations for the Ising model show that corrections due to a non-sharp and thermally fluctuating interface account for the barrier shape with excellent accuracy. The experimental solid nucleation rates that are measured in colloids are better accounted for by these non-CNT terms, whose effect appears to be crucial in the interpretation of data and in the extraction of the interface tension from them.Comment: 20 pages (text + supplementary material

    Cubic lead perovskite PbMoO3 with anomalous metallic behavior

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    A previously unreported Pb-based perovskite PbMoO3_3 is obtained by high-pressure and high-temperature synthesis. This material crystallizes in the Pm3ˉmPm\bar{3}m cubic structure at room temperature, making it distinct from typical Pb-based perovskite oxides with a structural distortion. PbMoO3_3 exhibits a metallic behavior down to 0.1 K with an unusual TT-sub linear dependence of the electrical resistivity. Moreover, a large specific heat is observed at low temperatures accompanied by a peak in CP/T3C_P/T^3 around 10 K, in marked contrast to the isostructural metallic system SrMoO3_3. These transport and thermal properties for PbMoO3_3, taking into account anomalously large Pb atomic displacements detected through diffraction experiments, are attributed to a low-energy vibrational mode, associated with incoherent off-centering of lone pair Pb2+^{2+} cations. We discuss the unusual behavior of the electrical resistivity in terms of a polaron-like conduction, mediated by the strong coupling between conduction electrons and optical phonons of the local low-energy vibrational mode.Comment: 5 pages, 5 figure

    Cluster density functional theory for lattice models based on the theory of Mobius functions

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    Rosenfeld's fundamental measure theory for lattice models is given a rigorous formulation in terms of the theory of Mobius functions of partially ordered sets. The free-energy density functional is expressed as an expansion in a finite set of lattice clusters. This set is endowed a partial order, so that the coefficients of the cluster expansion are connected to its Mobius function. Because of this, it is rigorously proven that a unique such expansion exists for any lattice model. The low-density analysis of the free-energy functional motivates a redefinition of the basic clusters (zero-dimensional cavities) which guarantees a correct zero-density limit of the pair and triplet direct correlation functions. This new definition extends Rosenfeld's theory to lattice model with any kind of short-range interaction (repulsive or attractive, hard or soft, one- or multi-component...). Finally, a proof is given that these functionals have a consistent dimensional reduction, i.e. the functional for dimension d' can be obtained from that for dimension d (d'<d) if the latter is evaluated at a density profile confined to a d'-dimensional subset.Comment: 21 pages, 2 figures, uses iopart.cls, as well as diagrams.sty (included

    energy performance of chp system integrated with citrus peel air steam gasification a comparative study

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    Abstract The aim of this work is to exploit the potential of residual biomass, different from the traditional wood feedstock, by thermochemical gasification process. In particular, citrus peels waste of the juice extraction process, was selected since it is a typical local Sicilian residue. The citrus peel conversion performances in air-steam gasification process were evaluated and compared with those obtained with pinewood as feedstock. Experimental activities of air-steam gasification were carried out in a bench-scale fluidized bed reactor at 1023 K, for both citrus peel and pinewood, varying the steam to biomass ratio (S/B). A simulation model of the experimental facility was developed in order to find a useful tool to realize the virtual scale-up of the system with downstream syngas utilization. The cold gas efficiency (CGE) and the net cold gas efficiency (CGE net ) were calculated to define the best gasification conditions. Results showed that using pinewood a very low reactivity can be observed, showing a very low net CGE. The highest net CGE for citrus peel was observed at S/B = 0.5, while for pinewood the addition of water did not improve the net CGE. Finally, an integration of the citrus peel gasification system with a commercial CHP unit was proposed and the efficiencies were evaluated
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