Line broadening,shifting and mixing parameters for the ν1 + ν3 band of OCS perturbed by N2 and O2

In this paper, we report measured Rosenkranz N₂- and O₂-broadening, induced pressure-shift and mixing coefficients for OCS in the ν₁ + ν₃ band, using a multi-pressure fitting technique applied to the measured shapes of the lines, including the interference effects caused by the line overlaps. These measurements were made by analysing six laboratory absorption spectra recorded at 0.004 cm^?1 resolution using the Fourier transform spectrometer Bruker IFS125HR located at the Laboratoire Interuniversitaire des Systèmes Atmosphériques, in Créteil. The spectra have been recorded in the 1850–3000 cm^?1 wave number range at 295 K, using a multipass absorption cell with an optical path of 3.249 m. The total sample pressures ranged from 5.97 to 83.28 Torr with OCS volume mixing ratios between 0.001 and 0.013 in nitrogen or oxygen. We have been able to determine the N₂- and O₂-pressure-broadening coefficients of 81 ν₁ + ν₃ transitions with rotational quantum number J up to 50. The measured N₂- and O₂-broadening coefficients range from 0.0815 ± 0.0698 to 0.1169 ± 0.1027 cm^?1 atm^?1 at 295 K, respectively. Most of the measured pressure shifts are positive. The reported N₂- and O₂-induced pressure-shift coefficients vary from about ?0.0103 ± 0.0092 to 0.0097 ± 0.0092 cm^?1 atm^?1, respectively. We have examined the dependence of the measured broadening parameters on the quantum number m (m = ?J for the P branch and m = J + 1 for the R branch) and also developed an empirical expression to describe the broadening coefficients in terms of |m|. On average, this empirical expression reproduces the measured broadening coefficients to within 2%. Using a semi-classical Robert and Bonamy formalism, the theoretical broadening coefficients have been calculated at room temperature and compared with the experimental results. The theoretical results of the broadening coefficients are in very good overall agreement with the experimental data (2%).     

Selective creation of maximum coherence in multi-level Λ system

We consider the creation of the maximum Raman coherence in the six-level Λ system using optimal control theory. Optimal fields are designed for different initial conditions, resonant, and off-resonant, using the Krotov method including a reference field into the cost functional. Suppression of the population transfer to the intermediate level is achieved via an additional functional constraint which depends on the system dynamics. We demonstrate that the spectrum of the optimised fields has major contribution from the corresponding resonant frequencies independently of the choice of carrier frequency of the initial guess field. We also indicate that the pulse train emerges as a solution of the control problem of coherence optimisation in multi-level quantum systems.     

The effect of plasma channel on the self-distortion of laser pulse propagating through the collisional plasma channel

In the present paper, laser pulse distortion/breakup and the effect of the plasma channel on the laser propagation through the collisional plasma have been studied by using moment theory approach. Second order nonlinear differential equations of the beam width parameter have been derived for the propagation of the laser through uniform homogenous plasma and preformed plasma channel having parabolic density profile. Differential equations of beam width parameter have been solved numerically using Runge Kutta method. It has been observed from analysis that when the laser pulse propagates through the homogenous plasma, the low intensity front and rear parts of the laser get defocused/diffracted and the high intensity central/main portion of the laser pulse gets self-guided. As a result of this, the laser pulse gets distorted. This distortion of the laser has not been observed when the laser pulse is propagated through the plasma channel having density minimum at the axis and maximum at the edges. The laser pulse is guided as a whole, even the low intensity front and rear parts of the laser are also guided. Therefore, the plasma channel is useful to prevent the distortion/breakup of the laser.     

Contact position and width effect of graphene electrode on the electronic transport properties of dehydrobenzoannulenne molecule under bias

By applying nonequilibrium Green?s function formalism in combination with density functional theory, we have investigated the electronic transport properties of dehydrobenzoannulenne molecule attached to different positions of the zigzag graphene nanoribbons (ZGNRs) electrode. The different contact positions are found to drastically turn the transport properties of these systems. The negative differential resistance (NDR) effect can be found when the ZGNRs electrodes are mirror symmetry under the xz midplane, and the mechanism of NDR has been explained. Moreover, parity limitation tunneling effect can be found in a certain symmetry two-probe system and it can completely destroy electron tunneling process. The present findings might be useful for the application of ZGNRs-based molecular devices.     

基于哈希理论和线性近邻传递反馈的乳腺X线图像肿块检索方法

在乳腺X线图像肿块检测中存在较高的假阳性率,通过基于内容的肿块检索,将待判定肿块与已确诊肿块进行相似性分析,可有效降低假阳性率.本文提出了一种结合可区分锚点图哈希和线性近邻传递的乳腺图像肿块检索方法.针对传统锚点图哈希在相似度定义中没有考虑病理相关性的问题,引入病理类别至锚点图哈希图像相似度计算,提出了可区分锚点图哈希以重新表示图像.利用线性近邻传递作为相关反馈技术,基于图像底层特征表达与图像高层语义间的学习机制,实现交互式肿块图像检索.采用北京大学人民医院乳腺中心提供的临床图像作为实验数据,实验结果表明,引入病理类别的可区分锚点图哈希图像表达在肿块相似性分析上优于传统锚点图哈希.相比于现有方法,本文提出的方法在肿块检索性能上得到明显提高.     

Roles of γ-Fe2O3 in fly ash for mercury removal: Results of density functional theory study

First-principle calculations based on density function theory (DFT) are used to clarify the roles of γ-Fe₂O₃ in fly ash for removing mercury from coal-fired flue gases. In this study, the structure of key surface of γ-Fe₂O₃ is modeled and spin-polarized periodic boundary conditions with the partial relaxation of atom positions are employed. Binding energies of Hg on γ-Fe₂O₃ (0 0 1) perfect and defective surfaces are calculated for different adsorption sites and the potential adsorption sites are predicted. Additionally, electronic structure is examined to better understand the binding mechanism. It is found that mercury is preferably adsorbed on the bridge site of γ-Fe₂O₃ (0 0 1) perfect surface, with binding energy of −54.3 kJ/mol. The much stronger binding occurs at oxygen vacancy surface with binding energy of −134.6 kJ/mol. The calculations also show that the formation of hybridized orbital between Hg and Fe atom of γ-Fe₂O₃ (0 0 1) is responsible for the relatively strong interaction of mercury with the solid surface, which suggests that the presently described processes are all noncatalytic in nature. However, this is a reflection more of mercury's amalgamation ability.     

Magnetic and electronic properties of NiAs-type chromium chalcogenides

We have computed spin-dependent energy bands, spin moments and density of states of NiAs-type CrX (X=S, Se and Te) chalcogenides using linear combination of atomic orbitals method within density functional theory as well as full potential augmented plane wave method. In addition, magnetic properties have also been computed using spin polarized relativistic Korringa-Kohn-Rostoker method. We have also obtained the first ever theoretical electron momentum densities of CrX compounds considering linear combination of atomic orbitals and compared the results with the isotropic Compton profiles measured using 20 Ci ¹³⁷Cs Compton spectrometer. The Fermi surface topology and magnetic properties are discussed in terms of majority and minority energy bands and density of states. In addition, to highlight the role of Cr (3d) electrons in such type of chalcogenides, we have also reported the magnetic Compton profile of CrTe using the Korringa-Kohn-Rostoker method.     

Post collision interactions and polarization effect in (e, 2e) collisions of helium

A modified distorted-wave Born approximation (DWBA) method is used to calculate the triple differential cross sections (TDCSs) in a coplanar asymmetric geometry for the electron impact single ionization of a He (1s²) atom at intermediate and lower energies. The post-collision interaction and the polarization effect in (e, 2e) collisions of helium are considered in the calculations. The polarization potentials from the damping method and density functional theory (DFT) are compared. Theoretical results are compared with the recent experimental data.     

Molecular field theory for nematic liquid crystal film with finite layers

The nematic liquid crystal film composed of n molecular layers is studied based upon a spatially anisotropic pair potential, which reproduces approximately the elastic free energy density. On condition that the system has perfect nematic order, as in the Lebwohl—Lasher model, the director in the film is isotropic. The effect of the temperature is investigated by means of molecular field theory. Some new results are obtained. Firstly, symmetry breaking takes place when taking account of the temperature, and the state with the director along the normal of the film has the lowest free energy. Secondly, the N—I phase transition temperature increases as an effect of finite sizes instead of decreasing as in the Lebwohl—Lasher model. Thirdly, the nematic order is induced in the layers near the surface in the isotropic phase.     

Adaptive synchronization of a critical chaotic system

This paper further investigates the synchronization problem of a new chaotic system with known or unknown system parameters. Based on the Lyapunov stability theory, a novel adaptive control law is derived for the synchronization of a new chaotic system with known or unknown system parameters. Theoretical analysis and numerical simulations show the effectiveness and feasibility of the proposed schemes.