Sulfur adsorption on Fe(1 1 0): a DFT study

The adsorption of atomic S on the Fe(1 1 0) surface is examined using density functional theory (DFT). Three different adsorption sites are considered, including the atop, hollow and bridge sites and the S is adsorbed at a quarter monolayer coverage in a p(2 × 2) arrangement. The hollow site is found to be the most stable, followed by the bridge and atop sites. At all three sites, S adsorption results in relatively minor surface reconstruction, with the most significant being that for the hollow site, with lateral displacements of 0.09 Å. Comparisons between S-adsorbed and pure Fe surfaces revealed reductions in the magnetic moments of surface-layer Fe atoms in the vicinity of the S. At the hollow site, the presence of S causes an increase in the surface Fe d-orbital density of states between 4 and 5 eV. However, S adsorption has no significant effect on the structure and magnetic properties of the lower substrate layers.     

A co‐ordinate system independent streamwise upwind method for fluid flow computation

A new co‐ordinate invariant streamwise upwind formulation for convection dominated flows is developed. The eddy diffusivity/viscosity is added directly to the equations in order to remove the oscillations in the solution. The equations then can be solved by any high‐order scheme and the solution retains the accuracy of the high‐order scheme. The accuracy and reduced lateral thickness growth rate are demonstrated with several numerical examples, including pure convective flows and lid‐driven cavity flow. The lateral spreading due to the numerical diffusion is controlled by the anisotropic tensor. Copyright © 2004 John Wiley & Sons, Ltd.     

A statistical study of the analysis of congested spectra by total spectrum fitting

Heavily overlapped, or congested spectra often display much structure but few individual “lines.” Methods have been devised for analyzing such spectra through nonlinear least-squares fitting of the intensity as a function of wavelength or wavenumber. Such total spectrum fitting (TSF) methods are examined statistically for a simple diatomic model and compared with the standard “measure-assign-fit” (MAF) approach in use since the dawn of spectroscopy. Monte Carlo computations on typically 1000 synthetic spectra at a time verify that the predictions of the variance-covariance matrix are reliable under many circumstances. However in regions where the P and R branches double up, the predicted standard errors in the key spectroscopic constants rise sharply and greatly exceed estimates from the Monte Carlo ensemble statistics. In the same regions, the MAF method actually gives better precision. However, for imperfectly overlapped R and P branches, the MAF standard errors are typically three times larger than the TSF values; moreover, the MAF statistical errors are dwarfed by bias. The TSF approach, while clearly superior in these tests, has a practical drawback: it, too, can give significant bias if the spectra are analyzed with an incorrect model, as illustrated here through calculations employing the wrong function to describe the spectral lineshape.     

A method for investigating the orientational behaviour of fibrous particles in gaseous flow

A method is described by which the angular orientation distribution of fibrous particles carried in a gaseous stream may be investigated. The method is based upon the interpretation of the spatial intensity distribution or scattering profile of laser light scattered by individual fibres. The scattering instrument used to capture the profiles is described, and the mathematical computation required to ascertain the orientation of each particle at the measurement point is detailed. Illustrative results are given for a study of airborne micromachined silicon particles of 12 μm length and 1.0 μm by 1.5 μm cross-section. The method is currently being employed by the authors to investigate ways of improving the orientation control over nonspherical particles in systems such as aerodynamic particle sizers and particle shape classifiers, since lack of particle orientation control is known to adversely affect the measurement accuracy of both these types of instrument.     

Expert consensus in solo voice performance evaluation

Experts were interviewed to identify criteria for evaluation of vocal performance. A scale was then constructed and inter- and intrajudge reliability assessed. Experts listened to 19 different performances, plus 6 presented a second time. Interjudge reliability for one judge was modest, but increased dramatically as the size of the judge panel increased. The most reliable items were overall score and intonation accuracy. Diction was less reliable than other items. Intrajudge reliability was higher for overall score than for any other item. A factor analysis on the test items yielded factors labelled intrinsic quality, execution, and diction. Another factor analysis, using the experts as variables, revealed two underlying evaluative dimensions. It was found that 13 experts were primarily influenced by execution, and that 8 were mainly affected by intrinsic quality. Interjudge and intrajudge reliabilities of these two groups differed.     

10.1007/s10955-006-9040-z

We derive hydrodynamic equations describing the evolution of a binary fluid segregated into two regions, each rich in one species,which are separated (on the macroscopic scale) by a sharp interface. Our starting point is a Vlasov-Boltzmann (VB) equation describing the evolution of the one particle position and velocity distributions, f_i (x, v, t), i = 1, 2. The solution of the VB equation is developed in a Hilbert expansion appropriate for this system. This yields incompressible Navier-Stokes equations for the velocity field u and a jump boundary condition for the pressure across the interface. The interface, in turn, moves with a velocity given by the normal component of u.