Simulations of oil spread on a water surface

Numerical simulation of an oil slick spreading on still and wavy surfaces is described in this paper. The so-called sigma transformation is used to transform the time-varying physical domain into a fixed calculation domain for the water wave motions and, at the same time, the continuity equation is changed into an advection equation of wave elevation. This evolution equation is discretized by the forward time and central space scheme, and the momentum equations by the projection method. A damping zone is set up in front of the outlet boundary coupled with a Sommerfeld-Orlanski condition at that boundary to minimize the wave reflection. The equations for the oil slick are depth-averaged and coupled with the water motions when solving numerically. As examples, sinusoidal and solitary water waves, the oil spread on a smooth plane and on still and wavy water surfaces are calculated to examine the accuracy of simulating water waves by Navier-Stokes equations, the effect of damping zone on wave reflection and the precise structures of oil spread on waves.

QM/MM and Classical Molecular Dynamics Simulation of Histidine-Tagged Peptide Immobilization on Nickel Surface

The hybrid quantum mechanics (QM) and molecular mechanics (MM) method is employed to simulate the His-tagged peptide adsorption to ionized region of nickel surface. Based on the previous experiments, the peptide interaction with one Ni ion is considered. In the QM/MM calculation, the imidazoles on the side chain of the peptide and the metal ion with several neighboring water molecules are treated as QM part calculated by “GAMESS”, and the rest atoms are treated as MM part calculated by “TINKER”. The integrated molecular orbital/molecular mechanics (IMOMM) method is used to deal with theQMpart with the transitional metal. By using the QM/MM method, we optimize the structure of the synthetic peptide chelating with a Ni ion. Different chelate structures are considered. The geometry parameters of the QM subsystem we obtained by QM/MM calculation are consistent with the available experimental results. We also perform a classical molecular dynamics (MD) simulation with the experimental parameters for the synthetic peptide adsorption on a neutral Ni(1 0 0) surface. We find that half of the His-tags are almost parallel with the substrate, which enhance the binding strength. Peeling of the peptide from the Ni substrate is simulated in the aqueous solvent and in vacuum, respectively. The critical peeling forces in the two environments are obtained. The results show that the imidazole rings are attached to the substrate more tightly than other bases in this peptide.

QM/MM and Classical Molecular Dynamics Simulation of Histidine-Tagged Peptide Immobilization on Nickel Surface

The hybrid quantum mechanics (QM) and molecular mechanics (MM) method is employed to simulate the His-tagged peptide adsorption to ionized region of nickel surface. Based on the previous experiments, the peptide interaction with one Ni ion is considered. In the QM/MM calculation, the imidazoles on the side chain of the peptide and the metal ion with several neighboring water molecules are treated as QM part calculated by "GAMESS", and the rest atoms are treated as MM part calculated by "TINKER". The integrated molecular orbital/molecular mechanics (IMOMM) method is used to deal with the QM part with the transitional metal. By using the QM/MM method, we optimize the structure of the synthetic peptide chelating with a Ni ion. Different chelate structures are considered. The geometry parameters of the QM subsystem we obtained by QM/MM calculation are consistent with the available experimental results. We also perform a classical molecular dynamics (MD) simulation with the experimental parameters for the synthetic peptide adsorption on a neutral Ni(100) surface. We find that half of the His-tags are almost parallel with the substrate, which enhance the binding strength. Peeling of the peptide from the Ni substrate is simulated in the aqueous solvent and in vacuum, respectively. The critical peeling forces in the two environments are obtained. The results show that the in-tidazole rings are attached to the substrate more tightly than other bases in this peptide.

Acoustic Calculation for Supersonic Turbulent Boundary Layer Flow

An approach which combines direct numerical simulation (DNS) with the Lighthill acoustic analogy theory is used to study the potential noise sources during the transition process of a Mach 2.25 flat plate boundary layer. The quadrupole sound sources due to the flow fluctuations and the dipole sound sources due to the fluctuating surface stress are obtained. Numerical results suggest that formation of the high shear layers leads to a dramatic amplification of amplitude of the fluctuating quadrupole sound sources. Compared with the quadrupole sound source, the energy of dipole sound source is concentrated in the relatively low frequency range.

Extended bidirectional reflectance distribution function for polarized light scattering from subsurface defects under a smooth surface

By introducing the scattering probability of a subsurface defect (SSD) and statistical distribution functions of SSD radius, refractive index, and position, we derive an extended bidirectional reflectance distribution function (BRDF) from the Jones scattering matrix. This function is applicable to the calculation for comparison with measurement of polarized light-scattering resulting from a SSD. A numerical calculation of the extended BRDF for the case of p-polarized incident light was performed by means of the Monte Carlo method. Our numerical results indicate that the extended BRDF strongly depends on the light incidence angle, the light scattering angle, and the out-of-plane azimuth angle. We observe a 180 degrees symmetry with respect to the azimuth angle. We further investigate the influence of the SSD density, the substrate refractive index, and the statistical distributions of the SSD radius and refractive index on the extended BRDF. For transparent substrates, we also find the dependence of the extended BRDF on the SSD positions. (c) 2006 Optical Society of America.

Novel method for design of surface relief guided-mode resonant gratings at normal incidence

We demonstrate that the surface relief guided-mode resonant gratings with specified central wavelength and FWHM in the visible wavelength range can be designed by analyzing the complex poles of Reflectance and transmission coefficient matrix algorithm (RTCM), a variant of S-matrix propagation algorithm proposed for calculation of multilayer gratings. In addition, FWHM is computed with couple-mode (CM) theory of resonant gratings which is firstly extended by Norton et al. in calculation of waveguide grating. Furthermore, the side band reflections of the filter can be reduced to less than 5% in the visible wavelength with the antireflection (AR) design technique widely used in the thin-film field. (C) 2008 Elsevier B.V. All rights reserved.

Single mode vertical-cavity surface emitting laser with surface plasmon nanostructure

The vertical-cavity surface-emitting laser(VCSEL) has proved to be a low cost light source with attractive properties such as surface emission, circular and low divergence output beam, and simple integration in two-dimensional array. Many new applications such as in spectroscopy, optical storage, short distance fiber optic interconnects, and in longer distance communication, are continuously arising. Many of these applications require stable and single-mode high output power. Several methods that affect the transverse guiding and/or introduce mode selective loss or gain have been developed. In this study, a method for improving the single mode output power by using metal surface plasmons nanostructure is proposed. Theoretical calculation shows that the outpout power is improved about 50% compared to the result of standard VCSELs.

Design and analysis of 1.3 mu m GaAs-based quantum dot vertical-cavity surface-emitting lasers

A theoretical study on 1.3 mu m GaAs-based quantum dot vertical-cavity surface-emitting lasers (VCSELs) was made. Investigation of the influence of VCSELs on the optical confinement factors and the optical loss and the calculation of the material gain of the assembled InGaAs/GaAs quantum dots. Analysis of the threshold characteristic was made and the multi-wavelength cavity and multilayer quantum-dot stack structure is found to be more suitable for quantum dot VCSELs.

Calculation of the hourly and daily radiation incident on three step tracking planes

Mathematical formulas for estimating the hourly and daily radiation incident on planes of azimuth three step tracking and hour angle three step tracking have been derived in this paper. Based on the hourly solar radiation data of an average day in each month at Er-Lian-Hao-Te city, the hourly and monthly radiation received by planes of these two kinds of tracking have been calculated. The results show that in this district, one axis azimuth three step tracking and hour angle three step tracking could, respectively, obtain 66.5% and 63.3% higher radiation than that on the horizontal surface all year. Moreover, a two axis azimuth three step tracking plane could receive 72% more radiation than the horizontal surface. (C) 2002 Elsevier Science Ltd. All rights reserved.

COMPARISON BETWEEN THE INFLUENCES OF LAYER THICKNESSES AND ALAS MOLE FRACTION-X ON VERTICAL-CAVITY SURFACE-EMITTING LASERS

Based on the n(x, lambda), the calculation of the reflection spectrum for vertical cavity surface emitting lasers shows that the deviation of the central wavelength caused by the change of layer thickness is much more than that caused by the change of AlAs mole fractions. Therefore the control of the MBE growth rate is very important.

Small Signal Equivalent Circuit Model and Modulation Properties of Vertical Cavity-Surface Emitting Lasers

Small signal equivalent circuit model and modulation properties of vertical cavity-surface emitting lasers (VCSEL's) are presented. The modulation properties both in analytic-equation calculation and in circuit model simulation are studied. The analytic-equation calculation of the modulation properties is calculated by using Mathcad program and the circuit model simulation is simulation is simulated by using Pspice program respectively. The results of calculation and the simulation are in good agreement with each other. Experiment is performed to testify the circuit model.

Accurate quantum mechanical calculation for the N+OH reaction

Accurate three-dimensional time-dependent quantum wave packet calculations for the N+OH reaction on the (3)A' potential energy surface [Guadagnini, Schatz, and Walch, J. Chem. Phys. 102, 774 (1995)] have been carried out. The calculations show for the first time that the initial state-selected reaction probabilities are dominated by resonance structures, and the lifetime of the resonance is generally in the subpicosecond time scale. The calculated reaction cross sections indicate that they are a decreasing function of the translational energy, which is in agreement qualitatively with the quasiclassical trajectory calculations. The rate constants obtained from the quantum mechanical calculations are consistent with the quasiclassical trajectory results and the experimental measurements. (C) 2003 American Institute of Physics.