130 resultados para configuration interactions


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Density functional theory/molecular dynamics simulations were employed to give insights into the mechanism of voltage generation based on a water-filled single-walled boron-nitrogen nanotube (SWBNNT). Our calculations showed that (1) the transport properties of confined water in a SWBNNT are different from those of bulk water in view of configuration, the diffusion coefficient, the dipole orientation, and the density distribution, and (2) a voltage difference of several millivolts would generate between the two ends of a SWBNNT due to interactions between the water dipole chains and charge carriers in the tube. Therefore, this structure of a water-filled SWBNNT can be a promising candidate for a synthetic nanoscale power cell as well as a practical nanopower harvesting device.

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Density functional theory/molecular dynamics simulations were employed to give insights into the mechanism of voltage generation based on a water-filled single-walled boron-nitrogen nanotube (SWBNNT). Our calculations showed that (1) the transport properties of confined water in a SWBNNT are different from those of bulk water in view of configuration the diffusion coefficient the dipole orientation and the density distribution and (2) a voltage difference of several millivolts would generate between the two ends of a SWBNNT due to interactions between the water dipole chains and charge carriers in the tube. Therefore this structure of a water-filled SWBNNT can be a promising candidate for a synthetic nanoscale power cell as well as a practical nanopower harvesting device.

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Waverider generated from a given flow field has a high lift-to-drag ratio because of attached bow shock on leading edge. However, leading edge blunt and off-design condition can make bow shock off leading edge and have unfavorable influence on aerodynamic characteristics. So these two problems have always been concerned as important engineering science issues by aeronautical engineering scientists. In this paper, through respectively using low speed and high speed waverider design principles, a wide-speed rang vehicle is designed, which can level takeoff and accelerate to hypersonic speed for cruise. In addition, sharp leading edge is blunted to alleviated aeroheating. Theoretical study and wind tunnel test show that this vehicle has good aerodynamic performance in wide-speed range of subsonic, transonic, supersonic and hypersonic speeds.

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The rarefied gas effects on several configurations are investigated under hypersonic flow conditions using the direct simulation Mont Carlo method. It is found that the Knudsen number, the Mach number, and the angle of attack all play a mixed role in the aerodynamics of a flat plate. The ratio of lift to drag decreases as the Knudsen number increases. Studies on 3D delta wings show that the ratio of lift to drag could be increased by decreasing the wing thickness and/or by increasing the wing span. It is also found that the waveriders could produce larger ratio of lift to drag as compared with the delta wing having the same length, wing span, and cross section area.

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A study on the interactions of high intensity (similar to 10(16) W/cm(2)) femtosecond laser pulses with rare gas clusters in a dense jet is performed. Energy absorption by Ar and Xe clusters is measured and it can be as high as 90%. Very energetic ions produced in the laser interaction with a dense cluster jet are detected by time-of-flight spectrometry and the maximum ion energy of Xe is up to 1.3 MeV. The average ion energies are found to increase with increasing cluster size and get saturated gradually. The average ion energies also show a strong directionality and the average ion energy in the direction parallel to the laser polarization vector is 40% higher than that perpendicular to it. The findings are discussed in terms of a model of charge-dependent ion acceleration.

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The effect of the laser spot size on the neutron yield of table-top nuclear fusion from explosions of a femtosecond intense laser pulse heated deuterium clusters is investigated by using a simplified model, in which the cluster size distribution and the energy attenuation of the laser as it propagates through the cluster jet are taken into account. It has been found that there exists a proper laser spot size for the maximum fusion neutron yield for a given laser pulse and a specific deuterium gas cluster jet. The proper spot size, which is dependent on the laser parameters and the cluster jet parameters, has been calculated and compared with the available experimental data. A reasonable agreement between the calculated results and the published experimental results is found.

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An analytical fluid model is proposed for the generation of strong quasistatic magnetic fields during normal incidence of a short ultraintense Gaussian laser pulse with a finite spot size on an overdense plasma. The steepening of the electron density profile in the originally homogeneous overdense plasma and the formation of electron cavitation as the electrons are pushed inward by the laser are included self-consistently. It is shown that the appearance of the cavitation plays an important role in the generation of quasistatic magnetic fields: the strong plasma inhomogeneities caused by the formation of the electron cavitation lead to the generation of a strong axial quasistatic magnetic field B-z. In the overdense regime, the generated quasistatic magnetic field increases with increasing laser intensity, while it decreases with increasing plasma density. It is also found that, in a moderately overdense plasma, highly intense laser pulses can generate magnetic fields similar to 100 MG and greater due to the transverse linear mode conversion process.

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We have experimentally studied the parametric excitation of Rb-87 atoms in a quadrupole-Ioffe-configuration trap. The temperature of an atomic cloud and number of trapped atoms versus time and modulation frequency of the parametric excitation field have been measured. We also noticed that the contribution of atomic collisions to the energy distributions can not be ignored in the case of weak excitation, which results in a lower temperature of the atomic cloud than by Gehm [Phys. Rev. A 58, 3914 (1998)] predicted.

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A high-power Ytterbium-doped fiber laser (YDFL) with homemade double clad fiber (DCF) is introduced in this paper. The output power characteristics of a linear cavity fiber laser have been studied theoretically by solving the rate equations and experimentally tested with single- and double-end-pumping configurations. When both ends of the fiber are pumped by two high-power laser diodes with a launched power of similar to 300 W each, a maximum CW output of 444 W is obtained with a slope efficiency of similar to 75%. (c) 2006 Elsevier Ltd. All rights reserved.

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The magnetic behavior of Mn-doped beta-Ga2O3 is Studied from first-principles calculations within the generalized gradient approximation method. Calculations show that ferromagnetic ordering is always favorable for configurations in which two Mn ions substitute either tetrahedral or octahedral sites, and the ferromagnetic ground state is also sometimes favorable for configurations where one Mn ion substitutes a tetrahedral site and another Mn ion substitutes an octahedral site. However, the configurations of the latter case are less stable than those of the former. (c) 2008 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

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The magnetic interactions in Ni-doped ZnO are calculated using GGA and GGA + U method of density functional theory. The following three cases: (i) Ni-doped ZnO, (ii) (Ni, Al)-codoped ZnO, and (iii) (Ni, Li)-codoped ZnO are studied. The ferromagnetic ordering is always favorable for the three cases within GGA method. However, the ferromagnetic state is sometimes favorable after treating within the method of GGA + U. The GGA underestimates the correlated interactions especially when the Ni ions align directly to each other. (C) 2007 Elsevier B.V. All rights reserved.

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ZnO/ITO/ZnO sandwich structure films were fabricated. The effects of buffer layer on the structure and optical properties of ZnO films were investigated by x-ray diffraction (XRD), photoluminescence, optical transmittance, and absorption measurements. XRD spectra indicate that a buffer layer has the effects of lowering the grain orientation of ZnO films and increasing the residual stresses in the films. The near-band-edge emissions of ZnO films deposited on both single indium tin oxide (ITO) buffer and ITO/ZnO double buffers are significantly enhanced compared with that deposited on a bare substrate due to the quantum confinement effect. (C) 2006 American Institute of Physics.