969 resultados para Atoms in molecules


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Titanium alloys are favorable implant materials for orthopedic applications, due to their desirable properties such as good corrosion resistance, low elasticity modulus, and excellent biocornpatibility. The research on titanium alloys is concentrated in the beta type, as the Ti-20Mo alloys and the addition of interstitial elements in these metals cause changes in their mechanical properties. The mechanical spectroscopy measurements have been frequently used in order to verify the behavior of these interstitials atoms in metallic alloys. This paper presents the study of oxygen diffusion in Ti-20Mo alloys using mechanical spectroscopy measurements. A thermally activated relaxation structure was observed in the sample after oxygen doping. It was associated with the interstitial diffusion of oxygen atoms in a solid solution in the alloy. The diffusion coefficient for the oxygen diffusion in the alloy was obtained by the frequency dependence of the peak temperature and by using a simple mathematical treatment of the relaxation structure and the Arrhenius law.

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Intramolecular proton transfer from oxygen to nitrogen atoms in the alpha-alanine amino acid has been studied by ab initio methods at the HF/6-31G*, HF/6-31 ++ G** and MP2/6-31 ++ G** levels of calculation including the solvent effects by means of self-consistent reaction field theory. An analysis of the results based on the natural bond orbital charges shows that the transition structure presents an imbalance in the sense that the charge shift lags behind the proton transfer and that the bond formation is always in advance with respect to the bond cleavage. All calculation levels show that the barrier height associated with the conformational change on alpha-alanine is larger than the proton transfer process. (C) 1998 Elsevier B.V. B.V. All rights reserved.

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This study proposed the use of the stable isotope technique to track the type of food utilized by pacu Piaractus mesopotamicus larvae during their development, and to identify the moment when the larvae start using nutrients from the dry diet by retaining its carbon and nitrogen atoms in their body tissues. Five-day-old pacu larvae at the onset of exogenous feeding were fed Artemia nauplii or formulated diet exclusively; nauplii+formulated diet during the entire period; or were weaned from nauplii to a dry diet after 3, 6 or 12 days after the first feeding. delta(13)C and delta(15)N values for Artemia nauplii were -15.1 parts per thousand and 4.7 parts per thousand, respectively, and -25.0 parts per thousand and 7.4 parts per thousand for the dry diet. The initial isotopic composition of the larval tissue was -20.2 parts per thousand and 9.5 parts per thousand for delta(13)C and delta(15)N respectively. Later, at the end of a 42-day feeding period, larvae fed Artemia nauplii alone reached values of -12.7 parts per thousand and 7.0 parts per thousand for delta(13)C and delta(15)N respectively. Larvae that received the formulated diet alone showed values of -22.7 parts per thousand for delta(13)C and 9.6 parts per thousand for delta(15)N. The stable isotope technique was precise, and the time at which the larvae utilized Artemia nauplii, and later dry diet as a food source could be clearly defined.

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Small deviations from purely bosonic behaviour of trapped atomic Bose-Einstein condensates are investigated with the help of the quon algebra, which interpolates between bosonic and fermionic statistics. A previously developed formalism is employed to obtain a generalized version of the Gross-Pitaeviskii equation. The depletion of the amount of condensed atoms for the case of repulsive forces between atoms in the trap can be accounted for by a universal fitting of the deformation parameter.

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Using the axially symmetric time-dependent Gross-Pitaevskii equation we study the Josephson oscillation of an attractive Bose-Einstein condensate (BEC) in a one-dimensional periodic optical-lattice potential. We find that the Josephson frequency is virtually independent of the number of atoms in the BEC and of the interatomic interaction (attractive or repulsive). We study the dependence of the Josephson frequency on the laser wave length and the strength of the optical-lattice potential. For a fixed laser wave length (795 nm), the Josephson frequency decreases with increasing strength as found in the experiment of Cataliotti [Science 293, 843 (2001)]. For a fixed strength, the Josephson frequency remains essentially unchanged for a reasonable variation of laser wave length around 800 nm. However, the Josephson oscillation is disrupted with the increase of laser wave length beyond 2000 nm leading to a collapse of a sufficiently attractive BEC. These features of a Josephson oscillation can be tested experimentally with present setups.

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Based on the time-dependent Gross-Pitaevskii equation we study the evolution of a collapsing and exploding Bose-Einstein condensate in different trap symmetries to see the effect of confinement on collapse and subsequent explosion, which can be verified in future experiments. We make a prediction for the evolution of the shape of the condensate and the number of atoms in it for different trap symmetries (cigar to pancake) as well as in the presence of an optical lattice potential. We also make a prediction for the jet formation in different cases when the collapse is suddenly terminated by changing the scattering length to zero via a Feshbach resonance. In addition to the usual global collapse to the center of the condensate, in the presence of an optical-lattice potential one could also have in certain cases independent collapse of parts of the condensate to local centers, which could be verified in experiments.

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We present a numerical scheme for solving the time-independent nonlinear Gross-Pitaevskii equation in two dimensions describing the Bose-Einstein condensate of trapped interacting neutral atoms at zero temperature. The trap potential is taken to be of the harmonic-oscillator type and the interaction both attractive and repulsive. The Gross-Pitaevskii equation is numerically integrated consistent with the correct boundary conditions at the origin and in the asymptotic region. Rapid convergence is obtained in all cases studied. In the attractive case there is a limit Co the maximum number of atoms in the condensate. (C) 2000 Published by Elsevier B.V. B.V. All rights reserved.

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The effects of trimer continuum resonances are considered in the three-body recombination rate of a Bose system at finite energies for large and negative two-body scattering lengths (a). The thermal average of the rate allows to apply our formula to Bose gases at ultra-low temperatures. We found a good quantitative description of the experimental three-body recombination length of cesium atoms to deeply bound molecules up to 500 nK. Consistent with the experimental data, the increase of the temperature moves the resonance peak of the three-body recombination rate to lower values of vertical bar a vertical bar exhibiting a saturation behavior. (C) 2006 Elsevier B.V. All rights reserved.

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We consider the ground-state properties of mixed Bose-Einstein condensates of Rb-87 and Rb-85 atoms in the isotropic pancake trap for both signs of the interspecies scattering length. In the case of the repulsive interspecies interaction, there are the axially symmetric and symmetry-breaking ground states. The threshold for the symmetry-breaking transition, which is related to appearance of a zero dipole mode, is found numerically. For attractive interspecies interactions, the two condensates assume symmetric ground states for the numbers of atoms up to the collapse instability of the mixture.

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We consider a one-dimensional mean-field-hydrodynamic model of a two-component degenerate Fermi gas in an external trap, each component representing a spin state of the same atom. We demonstrate that the interconversion between them (linear coupling), imposed by a resonant electromagnetic wave, transforms the immiscible binary gas into a miscible state, if the coupling constant, kappa, exceeds a critical value, kappa(cr). The effect is predicted in a variational approximation, and confirmed by numerical solutions. Unlike the recently studied model of a binary Bose-Einsten condensate with the linear coupling, the components in the immiscible phase of the binary fermion mixture never fill two separated domains with a wall between them, but rather form antilocked (pi-phase-shifted) density waves. Another difference from the bosonic mixture is spontaneous breaking of symmetry between the two components in terms of the numbers of atoms in them, N(1) and N(2). The latter effect is characterized by the parameter nu equivalent to(N(1)-N(2))/(N(1)+N(2)) (only N(1)+N(2) is a conserved quantity), the onset of miscibility at kappa >=kappa(cr) meaning a transition to nu equivalent to 0. At kappa in the spin population, induced by the linear coupling, and the developing spatial structure resembles the known Larkin-Ovchinnikov-Fulde-Ferrell states in the Fermi mixture. Dynamical states, when kappa is suddenly switched from zero to a value exceeding kappa(cr), are considered too. In the latter case, the system features oscillatory relaxation to the mixed state.

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We present the actual state of affairs and future perspectives in the study of a quantum system of a collection of positronium (Ps) atoms. The interaction of a Ps atom with other atoms and molecules and specially with another Ps atom is described in some detail as Ps-Ps interaction should play a crucial role in the dynamics of an assembly of Ps atoms. Using a simple model-exchange potential, we could describe the available experimental results of Ps scattering reasonably well. The present scenario of the observation of Ps2 molecule, Ps Bose-Einstein condensate (BEC) and the annihilation laser from a Ps BEC is presented. Possibilities of a Ps BEC formation via laser cooling of Ps atoms and via Ps formation in cavities are considered and difficulties with each procedure discussed (C) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

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