Search results for "Computational physics"
showing 10 items of 725 documents
Caractérisation des tôles Fer-Silicium en régime dynamique pulsant
1992
Using a characterization method based on the Epstein's frame principle, we study the evolution of the magnetic and losses characteristics of NO Fe-Si sheets with respect to the fundamental frequency, the temperature and the wave front under time-variable sinusoidal or constant wave front trapezoidal magnetic flux density. At last, we modelise the evolution of the iron losses with respect to these parameters, except the temperature
Multi-Resolution error analysis of predicted absorption coefficients. Method and application to the infrared spectrum of methane at high temperature.
2010
La version V2 inclut les modifications proposées par les reviewers.; International audience; A general method for the estimation of the confidence interval of molecular absorption coefficients is presented. Statistical numerical experiments are implemented to quantify the propagation of errors from line parameters to absorption coefficients or cross-sections as a function of the resolution. The method uses line parameter predictions (position and intensity) with estimated uncertainties derived from global polyad models. This work is especially intended to provide expert information for applications requiring theoretical predictions for which the present state of the art of line by line high…
Analytic evaluation of Raman intensities in coupled-cluster theory
2007
We present the first implementation for the analytic calculation of polarizability derivatives using coupled-cluster theory. These derivatives are related to the intensity of bands seen in Raman spectroscopy, and are therefore important quantities that can also be measured experimentally. The required theory of analytic third derivatives is discussed and also connected to response theory to allow the calculation of frequency-dependent quantities. This work includes the use of a string-based general coupled-cluster/configuration-interaction program which makes the calculation of Raman intensities for arbitrary coupled-cluster or configuration-interaction methods up to the full configuration-…
Application of small angle neutron scattering to micellar fluids
1990
Abstract In this paper we present a short overview of the application of small angle neutron scattering (SANS) to micellar fluids. In the first part of the paper a general expression of the scattering equation is derived, with particular emphasis on the approximations involved and on their practical consequences. In the second part of the paper we present six selected test cases (such as mono- and polydisperse fluids, critical fluids, shapes other than spherical, etc.) taken from our own work, to demonstrate the kind of analysis performed in each case to extract the information from SANS data.
Structure and Dynamics of the Quasi-Liquid Layer at the Surface of Ice from Molecular Simulations
2018
We characterized the structural and dynamical properties of the quasi-liquid layer (QLL) at the surface of ice by molecular dynamics simulations with a thermodynamically consistent water model. Our simulations show that for three low-index ice surfaces only the outermost molecular layer presents short-range and mid-range disorder and is diffusive. The onset temperature for normal diffusion is much higher than the glass temperature of supercooled water, although the diffusivity of the QLL is higher than that of bulk water at the corresponding temperature. The underlying subsurface layers impose an ordered template, which produces a regular patterning of the ice/water interface at any tempera…
The Use of X-ray Absorption Spectra for Validation of Classical Force-Field Models
2015
Abstract Extended X-ray absorption fine structure (EXAFS) spectroscopy and molecular dynamics (MD) simulations are two complementary techniques widely used to study the atomic structure of materials. Their combined use, known as the MD-EXAFS approach, allows one to access the structural information, encoded in EXAFS, far beyond the nearest coordination shells and to validate the accuracy of the interaction potential models. In this study we demonstrate the use of the MD-EXAFS method for a validation of several force-field models on an example of the cubic-perovskite SrTiO3 and hexagonal wurtzite-type ZnO crystals.
Wavelet data analysis of EXAFS spectra
2009
Abstract The application of wavelet transform to the analysis of the extended X-ray absorption fine structure (EXAFS) from perovskite-type compounds is presented on the example of the Re L 3 -edge in ReO 3 and Co K-edge in LaCoO 3 . We propose a modified wavelet transform procedure, which allows better discrimination of the overlapped contributions into the EXAFS signal.
Shaken Snow Globes: Kinematic Tracers of the Multiphase Condensation Cascade in Massive Galaxies, Groups, and Clusters
2018
We propose a novel method to constrain turbulence and bulk motions in massive galaxies, groups and clusters, exploring both simulations and observations. As emerged in the recent picture of the top-down multiphase condensation, the hot gaseous halos are tightly linked to all other phases in terms of cospatiality and thermodynamics. While hot halos (10^7 K) are perturbed by subsonic turbulence, warm (10^4 K) ionized and neutral filaments condense out of the turbulent eddies. The peaks condense into cold molecular clouds (< 100 K) raining in the core via chaotic cold accretion (CCA). We show all phases are tightly linked via the ensemble (wide-aperture) velocity dispersion along the line o…
Experimental and numerical enhancement of Vibrational Resonance in a neural circuit
2012
International audience; A neural circuit exactly ruled by the FitzHugh-Nagumo equations is excited by a biharmonic signal of frequencies f and F with respective amplitudes A and B. The magnitude spectrum of the circuit response is estimated at the low frequency driving f and presents a resonant behaviour versus the amplitude B of the high frequency. For the first time, it is shown experimentally that this Vibrational Resonance effect is much more pronounced when the two frequencies are multiple. This novel enhancement is also confirmed by numerical predictions. Applications of this nonlinear effect to the detection of weak stimuli are finally discussed.
Results of a self-triggered prototype system for radio-detection of extensive air showers at the Pierre Auger Observatory
2012
We describe the experimental setup and the results of RAuger, a small radio-antenna array, consisting of three fully autonomous and self-triggered radio-detection stations, installed close to the center of the Surface Detector (SD) of the Pierre Auger Observatory in Argentina. The setup has been designed for the detection of the electric field strength of air showers initiated by ultra-high energy cosmic rays, without using an auxiliary trigger from another detection system. Installed in December 2006, RAuger was terminated in May 2010 after 65 registered coincidences with the SD. The sky map in local angular coordinates (i.e., zenith and azimuth angles) of these events reveals a strong azi…