Search results for "Computation"
showing 10 items of 7362 documents
Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations
2015
The structure and dynamics of the water/vapor interface is revisited by means of path-integral and second-generation Car-Parrinello ab-initio molecular dynamics simulations in conjunction with an instantaneous surface definition [A. P. Willard and D. Chandler, J. Phys. Chem. B 114, 1954 (2010)]. In agreement with previous studies, we find that one of the OH bonds of the water molecules in the topmost layer is pointing out of the water into the vapor phase, while the orientation of the underlying layer is reversed. Therebetween, an additional water layer is detected, where the molecules are aligned parallel to the instantaneous water surface.
MULTIRESOLUTION ANALYSIS FOR IRREGULAR MESHES WITH APPEARANCE ATTRIBUTES
2004
We present a new multiresolution analysis framework based on the lifting scheme for irregular meshes with attributes. We introduce a surface prediction opera- tor to compute the detail coefficients for the geometry and the attributes of the model. Attribute analysis gives appearance information to complete the geomet- rical analysis of the model.We present an application to adaptive visualization and some experimental results to show the efficiency of our framework.
Multiresolution Analysis for Meshes with Appearance Attributes
2005
International audience; We present a new multiresolution analysis framework for irregular meshes with attributes based on the lifting scheme. We introduce a surface prediction operator to compute the detail coefficients for the geometry and the attributes of the model. Attribute analysis gives appearance information to complete the geometrical analysis of the model. A set of experimental results are given to show the efficiency of our framework. We present two applications to adaptive visual-ization and denoising.
On the use of the absorbed depth-dose measurements in the beam calibration of a surface electronic high-dose-rate brachytherapy unit, a Monte Carlo-b…
2019
PURPOSE To evaluate the use of the absorbed depth-dose as a surrogate of the half-value layer in the calibration of a high-dose-rate electronic brachytherapy (eBT) equipment. The effect of the manufacturing tolerances and the absorbed depth-dose measurement uncertainties in the calibration process are also addressed. METHODS The eBT system Esteya® (Elekta Brachytherapy, Veenendaal, The Netherlands) has been chosen as a proof-of-concept to illustrate the feasibility of the proposed method, using its 10 mm diameter applicator. Two calibration protocols recommended by the AAPM (TG-61) and the IAEA (TRS-398) for low-energy photon beams were evaluated. The required Monte Carlo (MC) simulations w…
Computer Modeling of Defects and Surfaces in Advanced Perovskite Ferroelectrics
2000
The (110) surface relaxations are calculated for SrTiO3 and BaTiO3 perovskites. The positions of atoms in 16 near-surface layers placed atop a slab of rigid ions are optimized. Strong surface rumpling and surface-induced dipole moments perpendicular to the surface are predicted for both the O-terminated and Ti-terminated surfaces. Calculated optical properties of basic point defects – F-type centres and hole polarons – in KNbO3 are used for the interpretation of available experimental data.
Kinetics of Surface Chemical Reactions from a Digital Video
2020
In the last few years, the color analysis of the studied surface has been regarded as a nonexpensive way to obtain not only the spectrochemical data but also the spatiotemporal information of the entire surface. Mean color intensities and standard deviation calculated from the red, green, and blue color histograms of digital images of surfaces have been considered particularly useful for the chemical understanding of surface kinetics. The shape of curves, the maximum of peaks, or the half-peak widths depend on the kinetic constants and on the kinetic order of the surface chemical process. Some strategies used for obtaining the kinetics from RGB color intensities and their standard deviation…
Theoretical Simulations of Surface Relaxation for Perovskite Titanates
2000
The (100) and (110) surface relaxations are calculated for SrTiO3 and BaTiO3 perovskite thin films Using a semiempirical shell model, the positions of atoms in 16 near-surface layers placed atop a slab of rigid ions are calculated. Surface rumpling and surface-induced dipole moments perpendicular to the surface are calculated for different surface terminations. Surface relaxation is found much larger for the (110) surface. Our results for the (100) surfaces are compared with ab initio calculations and LEED experiments.
Effective elastic properties of biocomposites using 3D computational homogenization and X-ray microcomputed tomography
2021
A 3D computational homogenization method based on X-ray microcomputed tomography (μCT) was proposed and implemented to investigate how the fiber weight fraction, orthotropy and orientation distribution affect the effective elastic properties of regenerated cellulose fiber-polylactic acid (PLA) biocomposites. Three-dimensional microstructures reconstructed by means of the X-ray μCT were used as the representative volume elements (RVEs) and incorporated into the finite element solver within the computational homogenization framework. The present method used Euclidean bipartite matching technique so as to eliminate the generation of artificial periodic boundaries and use the in-situ solution d…
Design and synthesis of the first triply twisted Möbius annulene.
2014
As long as 50 years ago theoretical calculations predicted that Mobius annulenes with only one π surface and one edge would exhibit peculiar electronic properties and violate the Huckel rules. Numerous synthetic attempts notwithstanding, the first singly twisted Mobius annulene was not prepared until 2003. Here we present a general, rational strategy to synthesize triply or even more highly twisted cyclic π systems. We apply this strategy to the preparation of a triply twisted [24]dehydroannulene, the structure of which was confirmed by X-ray analysis. Our strategy is based on the topological transformation of 'twist' into 'writhe'. The advantage is twofold: the product exhibits a lower deg…
MUSIC-characterization of small scatterers for normal measurement data
2009
We investigate the reconstruction of the positions of a collection of small metallic objects buried beneath the ground from measurements of the vertical component of scattered fields corresponding to vertically polarized dipole excitations on a horizontal two-dimensional measurement device above the surface of the ground. A MUSIC reconstruction method for this problem has recently been proposed by Iakovleva et al (2007 IEEE Trans. Antennas Propag. 55 2598). In this paper, we give a rigorous theoretical justification of this method. To that end we prove a characterization of the positions of the scatterers in terms of the measurement data, applying an asymptotic analysis of the scattered fie…