Descripción: Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet no implementations have been reported capable to perform molecular dynamics at solid-liquid interfaces. We propose here such a continuum approach in a density functional theory framework using plane-wave basis sets and periodic boundary conditions. Our work stems from a recent model designed for Car-Parrinello simulations of quantum solutes in a dielectric medium [D. A. Scherlis, J. Chem. Phys. 124, 074103 (2006)], for which the permittivity of the solvent is defined as a function of the electronic density of the solute. This strategy turns out to be inadequate for systems extended in two dimensions: the dependence of the dielectric function on the electronic density introduces a new term in the Kohn-Sham potential, which becomes unphysically large at the interfacial region, seriously affecting the convergence of the self-consistent calculations. If the dielectric medium is properly redefined as a function of the atomic coordinates, a good convergence is obtained and the constant of motion is conserved during the molecular dynamics simulations. The Poisson problem is solved using a multigrid method, and in this way Car-Parrinello molecular dynamics simulations of solid-liquid interfaces can be performed at a very moderate computational cost. This scheme is employed to investigate the acid-base equilibrium at the TiO2 -water interface. The aqueous behavior of titania surfaces has stimulated a large amount of experimental research, but many open questions remain concerning the molecular mechanisms determining the chemistry of the interface. Here we make an attempt to answer some of them, putting to the test our continuum model. © 2009 American Institute of Physics.

Descripción: Imaging of samples by different microscopy techniques has produced a relevant impact in the development of new diagnosis techniques in biology, medicine and material science. In many biological, applications, where the sample changes or moves during the observation, a moving spot to track an identified sample is required. We introduce here an optical system that can perform, this tracking without mechanical components. The system, is based on the use of a high resolution liquid crystal on silicon (LCoS) device working as a mostly phase wave front modulator. The additional advantage of this system is performing the motion of the spot at video rate. In general, these devices produce coupled phase and amplitude modulation responses as a function of the applied voltage. This coupling effect deteriorates the response of those ideal optical elements designed as phase only or amplitude only functions. By means of an elliptical polarization light we can reduce the amplitude modulation and improve the phase modulation. We have experimentally found a configuration where the amplitude is almost constant while the phase reaches a high modulation. For this configuration we show how the spot can be moved through, focus plane by means of linear phases, or displaced out of this plane by using a quadratic phase. © 2008 American Institute of Physics.

Descripción: Above the southern Andes range and its prolongation in the Antarctic Peninsula, large-amplitude mountain and shear gravity waves observed with Weather Research and Forecasting (WRF) mesoscale model simulations during winter 2009 are analyzed. Two specific reasons motivated this study: (1) a decade of satellite observations of temperature fluctuations in the stratosphere, allowing us to infer that this region may be launching the largest-amplitude gravity waves into the upper atmosphere, and (2) the recent design of a research program to investigate these features in detail, the Southern Andes Antarctic Gravity wave Initiative (SAANGRIA). The simulations are forced with ERA-Interim data from the European Centre for Medium-Range Weather Forecasts. The approach selected for the regional downscaling is based on consecutive integrations with weekly reinitialization with 24 h of spin-up, and the outputs during this period are excluded from the analysis. From 1 June to 31 August 2009, five case studies were selected on the basis of their outstanding characteristics and large wave amplitudes. In general, one or two prevailing modes of oscillation are identified after applying continuous wavelet transforms at constant pressure levels and perpendicularly to the nominal orientation of the dominant wave crests. In all cases, the dominant modes are characterized by horizontal wavelengths around 50 km. Their vertical wavelengths, depending on a usually strong background wind shear, are estimated to be between 2 and 11 km. The corresponding intrinsic periods range between 10 and 140 min. In general, the estimated vertical wavelength (intrinsic period) maximizes (minimizes) around 250-300 hPa. The synoptic circulation for each case is described. Zonal and meridional components of the vertical flux of horizontal momentum are shown in detail for each case, including possible horizontal wavelengths between 12 and 400 km. Large values of this flux are observed at higher pressure levels, decreasing with increasing height after a progressive deposition of momentum by different mechanisms. As expected, in the wintertime upper troposphere and lower stratosphere in this region, a prevailing zonal component is negative almost everywhere, with the exception of one case above the northern tip of the Antarctic Peninsula. A comparison with previous experimental results reported in the region from in situ and remote sensing measurements suggests a good agreement with the momentum flux profiles computed from the simulations. Partial wave reflection near the tropopause was found, as considerable departures from equipartition between potential and kinetic wave energy are obtained in all cases and at all pressure levels. This ratio was always less than 1 below the lower stratosphere. Copyright 2012 by the American Geophysical Union.