Statistical-theory of multiphoton excitation of polyatomic-molecules based on the wigner function

This paper is aimed at establishing a statistical theory of rotational and vibrational excitation of polyatomic molecules by an intense IR laser. Starting from the Wigner function of quantum statistical mechanics, we treat the rotational motion in the classical approximation; the vibrational modes are classified into active ones which are coupled directly with the laser and the background modes which are not coupled with the laser. The reduced Wigner function, i.e., the Wigner function integrated over all background coordinates should satisfy an integro-differential equation. We introduce the idea of ``viscous damping'' to handle the interaction between the active modes and the background. The damping coefficient can be calculated with the aid of the well-known Schwartz–Slawsky–Herzfeld theory. The resulting equation is solved by the method of moment equations. There is only one adjustable parameter in our scheme; it is introduced due to the lack of precise knowledge about the molecular potential. The theory developed in this paper explains satisfactorily the recent absorption experiments of SF6 irradiated by a short pulse CO2 laser, which are in sharp contradiction with the prevailing quasi-continuum theory. We also refined the density of energy levels which is responsible for the muliphoton excitation of polyatomic molecules.

Numerical Analyses of Transonic Fluid/Structure interaction in Aircraft Engineering

Through the coupling between aerodynamic and structural governing equations, a fully implicit multiblock aeroelastic solver was developed for transonic fluid/stricture interaction. The Navier-Stokes fluid equations are solved based on LU-SGS (lower-upper symmetric Gauss-Seidel) Time-marching subiteration scheme and HLLEW (Harten-Lax-van Leer-Einfeldt-Wada) spacing discretization scheme and the same subiteration formulation is applied directly to the structural equations of motion in generalized coordinates. Transfinite interpolation (TFI) is used for the grid deformation of blocks neighboring the flexible surfaces. The infinite plate spline (IPS) and the principal of virtual work are utilized for the data transformation between fluid and structure. The developed code was fort validated through the comparison of experimental and computational results for the AGARD 445.6 standard aeroelastic wing. In the subsonic and transonic range, the calculated flutter speeds and frequencies agree well with experimental data, however, in the supersonic range, the present calculation overpredicts the experimental flutter points similar to other computations. Then the flutter character of a complete aircraft configuration is analyzed through the calculation of the change of structural stiffness. Finally, the phenomenon of aileron buzz is simulated for the weakened model of a supersonic transport wing/body model at Mach numbers of 0.98 and l.05. The calculated unsteady flow shows, on the upper surface, the shock wave becomes stronger as the aileron deflects downward, and the flow behaves just contrary on the lower surface of the wing. Corresponding to general theoretical analysis, the flow instability referred to as aileron buzz is induced by a stronger shock alternately moving on the upper and lower surfaces of wing. For the rigid structural model, the flow is stable at all calculated Mach numbers as observed in experiment

Transonic Aeroelastic Numerical Simulation in Aeronautical Engineering

A lower-upper symmetric Gauss-Seidel (LU-SGS) subiteration scheme is constructed for time-marching of the fluid equations. The Harten-Lax-van Leer-Einfeldt-Wada (HLLEW) scheme is used for the spatial discretization. The same subiteration formulation is applied directly to the structural equations of motion in generalized coordinates. Through subiteration between the fluid and structural equations, a fully implicit aeroelastic solver is obtained for the numerical simulation of fluid/structure interaction. To improve the ability for application to complex configurations, a multiblock grid is used for the flow field calculation and transfinite interpolation (TFI) is employed for the adaptive moving grid deformation. The infinite plate spline (IPS) and the principal of virtual work are utilized for the data transformation between the fluid and structure. The developed code was first validated through the comparison of experimental and computational results for the AGARD 445.6 standard aeroelastic wing. Then, the flutter character of a tail wing with control surface was analyzed. Finally, flutter boundaries of a complex aircraft configuration were predicted.

Shock-Induced Dust Cloud Over a Deposit Layer of Fine Particles

The present paper investigates particle density pro les of a dust cloud induced by a normal shock wave moving at a constant speed along a at surface deposited with ne particles. In shock-fixxed coordinates, numerical simulation of ow structures of the carrier- and dispersed- phases was performed for the M = 2 case. The neness and non-uniformity of the particle size are taken into account and their effcts on the dust cloud are discussed in detail.

Molecular Modeling and Affinity Determination of scFv Antibody: Proper Linker Peptide Enhances Its Activity

One of existing strategies to engineer active antibody is to link VH and VL domains via a linker peptide. How the composition, length, and conformation of the linker affect antibody activity, however, remains poorly understood. In this study, a dual approach that coordinates molecule modeling, biological measurements, and affinity evaluation was developed to quantify the binding activity of a novel stable miniaturized anti-CD20 antibody or singlechain fragment variable (scFv) with a linker peptide. Upon computer-guided homology modeling, distance geometry analysis, and molecular superimposition and optimization, three new linker peptides PT1, PT2, and PT3 with respective 7, 10, and 15 residues were proposed and three engineered antibodies were then constructed by linking the cloned VH and VL domains and fusing to a derivative of human IgG1. The binding stability and activity of scFv-Fc chimera to CD20 antigen was quantified using a micropipette adhesion frequency assay and a Scatchard analysis. Our data indicated that the binding affinity was similar for the chimera with PT2 or PT3 and ~24-fold higher than that for the chimera with PT1, supporting theoretical predictions in molecular modeling. These results further the understanding in the impact of linker peptide on antibody structure and activity.

飞秒激光在石英玻璃中诱导微爆炸的理论研究

利用有限元方法建立了二维模型，研究了飞秒激光作用下石英玻璃中导带电子的产生、激光能量的沉积、导带电子和能量扩散等微观过程．计算了导带电子扩散引起的局部净电荷及其形成的静电场分布，初步揭示了微爆炸的演化过程．

Large-aperture automatic focimeter for the measurement of optical power and other optical characteristics of ophthalmic lenses

We propose an optical apparatus enabling the measurement of spherical power, cylindrical power, and optical center coordinates of ophthalmic lenses. The main advantage of this new focimeter is to provide a full bidimensional mapping of the characteristics of ophthalmic glasses. This is made possible thanks to the use of a large-area and high-resolution position-sensitive detector. We describe the measurement principle and present some typical mappings, particularly for progressive lenses. We then discuss the advantages in terms of speed and versatility of such a focimeter for the measurement of complex lens mappings. (C) 2002 Optical Society of America.

光纤连接器端面几何参量自动测量仪

报道了一种高精度测量光纤连接器端面几何参量的自动测量仪。叙述了光纤连接器的端面几何参量的测量原理。由光纤连接器端面形貌和纤芯中心坐标，可以高精度得到曲率半径、顶点偏移量、端面倾斜角和光纤高度等影响连接器性能的关键端面几何参量。该仪器体积小，自动化程度高，用户界面友好，使用方便，可测量物理接触、角度式物理接触等类型的光纤连接器端面几何参量。实际测量证明，该测量仪有很好的重复测量精度。该测量仪与美国Dorc公司ZX-1 mini PMS测量仪和Norland公司NC3000测量仪相比，测量精度水平相当。该仪器

新型多氮杂环金属配合物的合成及其光谱研究

采用溶液析出法,合成了以2-（2′-羟基-5′-甲基苯基）苯并三唑（HMPB）为配体的多氮杂环金属配合物M（HMPB）2（M=Co,Ni）,利用元素分析、激光解析飞行时间质谱等进行了表征,并研究了新配合物的红外特征光谱和紫外-可见电子吸收光谱。结果表明：HMPB配体通过N和O原子与中心金属以二齿形式配位,中心金属的配位数为4;配合物红外特征吸收谱带位于400～2 500 cm^-1,形成金属配合物后,2-（2′-羟基-5′-甲基苯基）苯并三唑的羟基的伸缩振动吸收、CN振动峰和C─O特征吸收有明显改变,同时确定了配位键M─N和M─O的特征峰位置;配合物在紫外区有强吸收,其最大吸收峰位于335～345 nm。

Interaction between human interleukin-16 and CD4 receptor of HIV-1

AIM: To study the interaction between human interleukin-16 (IL-16) and the receptor CD4 (T-lymphocyte differentiation antigen) of human immunodeficiency virus type 1 (HIV-1). METHODS: Two structurally con served regions (SCRs) of human IL-16 were built by the SYBYL/Biopolymer module using the corresponding transmembrane (TM) domain of human interleukin-1 (HIL-4) and HIL-2 as the templates. The coordinates for amino-terminal residue sequence, carboxyl-terminal residue sequences, and cytoplasm loops were generated using Biopolymer's LOOP SEARCH algorithm. RESULTS: HIL-16 first formed a homodimer, then contacted with CD4 dimer further forming a dimeric complex. Subsequently, the dimeric complex constructed the tetrameric complex by two disulfide bridges between the cysteines of HIL-16 (Cys31-Cys31). CONCLUSION: The interaction model is useful to propose the action mechanism of HIL-16 and is beneficial for rational designing of novel anti-HIV drugs.

Molecular modeling on human CCR5 receptors and complex with CD4 antigens and HIV-1 envelope glycoprotein gp120

AIM: To investigate the interaction between human CCR5 receptors (CCR5) and HIV-1 envelope glycoprotein gp120 (HIV-1 gp120) and HIV-1 receptor CD4 antigens (CD4). METHODS: The structurally con served regions (SCR) of human CCR5 was built by the SYBYL/Biopolymer module using the corresponding transmembrane (TM) domain of bacteriorhodopsin (bR) as the template. The coordinates for amino-ter minal residue sequence, and carboxyl-terminal residue sequence, extracellular and cytoplasmic loops were generated using LOOP SEARCH algorithm. Subsequently the structural model was merged into the complex with HIV-1 gp120 and CD4. RESULTS: Human CCR5 interacted with both an HIV-1 gp120 and CD4. The N-terminal residues (especially Met1 and Gln4) of human CCR5, contacted with CD4 residues, mainly 7Nith one span (56 - 59) of CD4 in electrostatic interaction and hydrogen-bonds. The binding sites of human CCR5 were buried in a hydrophobic center surrounded by a highly basic periphery. On the other hand, direct interatomic contacts were made between ? CCR5 residues and 6 gp120 amino-acid residues, which included van der Waals contacts, hydrophobic interaction, and hydrogen bonds. CONCLUSION: The interaction model should be helpful for rational design of novel anti-HIV drugs.

Composition deviation of arrays of FePt nanoparticles starting from poly(styrene)-poly(4-vinylpyridine) micelles

Ordered arrays of FePt nanoparticles were prepared using a diblock polymer micellar method combined with plasma treatment. Rutherford backscattering spectroscopy analyses reveal that the molar ratios of Fe to Pt in metal-salt-loaded micelles deviate from those when metal precursors are added, and that the plasma treatment processes have little influence upon the compositions of the resulting FePt nanoparticles. The results from Fourier transform infrared spectroscopy show that the maximum loadings of FeCl3 and H2PtCl6 inside poly( styrene)-poly(4-vinylpyridine) micelles are different. The composition deviation of FePt nanoparticles is attributed to the fact that one FeCl3 molecule coordinates with a single 4-vinylpyridine (4VP) unit, while two neighboring and uncomplexed 4VP units are required for one H2PtCl6 molecule. Additionally, we demonstrate that the center-to-center distances of the neighboring FePt nanoparticles can also be tuned by varying the drawing velocity.

Phosphor-conversion white light using InGaN ultraviolet laser diode

We fabricated a phosphor-conversion white light using an InGaN laser diode that emits 405 nm near-ultraviolet (n-UV) light and phosphors that emit in the blue and yellow regions when excited by the n-UV and blue light, respectively.The relationship of the luminous flux and the luminous efficacy of the white light with injection current was discussed. The luminous flux increased linearly with increasing current above the threshold of the laser diode, and at 80 mA injection current, the luminous flux and luminous efficacy were estimated to be 5.7 lm and 13 lm/w, respectively. The shift of the Commission International de I'Eclairage coordinates, color temperature, and color rendering index with current are very slight and negligible, which indicates that the blue and the yellow phosphors have an excellent stability and a highly stable white light can be obtained by this way. (c) 2008 American Institute of Physics.

Energy Levels of Hydrogenic Impurities in InAs Quantum Ring

The distribution of energy levels of the ground state and the low-lying excited states of hydrogenic impurities in InAs quantum ring was investigated by applying the effective mass approximation and the perturbation method. In 2D polar coordinates, the exact solution to the Schrodinger equation was used to calculate the perturbation integral in a parabolic confinement potential. The numerical results show that the energy levels of electron are sensitively dependent on the radius of the quantum ring and a minimum exists on account of the parabolic confinement potential. With decreasing the radius, the energy spacing between energy levels increases. The degenerate energy levels of the first excited state for hydrogenic impurities are not relieved, and when the degenerate energy levels are split and the energy spacing will increase with the increase in the radius. The energy spacing between energy levels of electron is also sensitively dependent on the angular frequency and will increase with the increases in it. The degenerate energy levels of the first excited state are not relieved. The degenerate energy levels of the second excited state are relieved partially. The change in angular frequency will have a profound effect upon the calculation of the energy levels of the ground state and the low-lying excited states of hydrogenic impurities in InAs quantum ring. The conclusions of this paper will provide important guidance to investigating the optical transitions and spectral structures in quantum ring.

Electrical properties and electroluminescence of 4H-SiC p-n junction diodes

Homoepitaxial growth of 4H-SiC on off-oriented Si-face(0001) substrates was performed by using the step-controlled epitaxy technique in a newly developed low-pressure hot-wall CVD (LP-HWCVD) system with a horizontal air-cooled quartz tube at around 1500 degreesC and 1.33 x 10(4) Pa by employing SiH4 + C2H4 + H-2. In-situ doping during growth was carried out by adding NH3 gas into the precursor gases. It was shown that the maximum Hall mobility of the undoped 4H-SiC epilayers at room temperature is about 430 cm(2) (.) V-1 (.) s(-1) with a carrier concentration of similar to 10(16) cm(-3) and the highest carrier concentration of the N-doped 4H-SiC epilayer obtained at NH3 flow rate of 3 sccm is about 2.7 x 10(21) cm(-3) with a mobility of 0.75 cm(2) (.) V-1 (.) s(-1). SiC p-n junctions were obtained by epitaxially growing N-doped 4H-SiC epilayers on Al-doped 4H-SiC substrates. The C - V characteristics of the diodes were linear in the 1/C-3 - V coordinates indicating that the obtained p-n junctions were graded with a built-in voltage of 2.7 eV. The room temperature electroluminescence spectra of 4H-SiC p-n junctions are studied as a function of forward current. The D-A pair recombination due to nitrogen donors and the unintentional, deep boron center is dominant at low forward bias, while the D-A pair recombination due to nitrogen donors and aluminum acceptors are dominant at higher forward biases. The p-n junctions could operate at temperature of up to 400 degreesC, which provides a potential for high-temperature applications.