Search results for "Simulation."
showing 10 items of 4779 documents
The VN2 negatively charged defect in diamond. A quantum mechanical investigation of the EPR response
2020
Abstract The VN 2 − defect in diamond consists of a vacancy surrounded by two substitutional nitrogen atoms, which lower the local symmetry from Td to C2v. Calculations of the doublet ground state geometry, electronic structure, EPR parameters, and IR spectra of this defect are reported along with a preliminary investigation of the observed optical transition. For the most part our results were obtained using a uniform charge compensated supercell approach together with the B3LYP functional and all-electron Gaussian basis sets designed for the properties studied. In particular, the computed hyperfine and quadrupolar EPR parameters for the carbon and nitrogen atoms adjacent to the vacancy ag…
Asymmetries in the momentum distributions of electrons stripped by a XUV chirped pulse in the presence of a laser field
2012
The ionization of hydrogen by a chirped XUV pulse in the presence of a few cycle infrared laser pulse has been investigated. The electron momentum distribution has been obtained by treating the interaction of the atom with the XUV radiation at the first order of the time-dependent perturbation theory and describing the emitted electron through the Coulomb-Volkov wavefunction. The results of the calculations agree with the ones found by solving numerically the time-dependent Schr¨odinger equation. It has been found that depending on the delay between the pulses the combined effect of the XUV chirp and of the steering action on the infrared field brings about asymmetries in the electron momen…
Ettringite surface chemistry: Interplay of electrostatic and ion specificity
2011
International audience; This paper presents a detailed experimental study combined with Monte Carlo (MC) simulations within the primitive model of the physical chemistry at the ettringite-water interface over a wide range of pH and bulk conditions for which ettringite exists thanks to its solubility in aqueous solutions. Ettringite, which is an important phase in hydrated cement-based systems, bears a permanent and positive structural charge. In contrast with previous studies, electrokinetic measurements together with the careful chemical analysis of the equilibrium solutions of the dispersions have brought strong support to designate sulfate as being the ion determining the potential. Simu…
Monte Carlo simulation of DNA electrophoresis
1989
This paper describes an attempt to study the electrophoresis mobility of a DNA molecule in a gel by means of a Monte Carlo simulation. We find that the electrophoresis mobility mu can be well described by the empirical equation mu v kappa 1/N + kappa 2E2 with N being the number of monomers of the model chain and E being the applied field. For small E the data can merge into the linear response result mu = kappa 1/N. The paper also discusses necessary extensions of the present approach.
Electrophoresis of colloidal dispersions in the low-salt regime
2007
We study the electrophoretic mobility of spherical charged colloids in a low-salt suspension as a function of the colloidal concentration. Using an effective particle charge and a reduced screening parameter, we map the data for systems with different particle charges and sizes, including numerical simulation data with full electrostatics and hydrodynamics and experimental data for latex dispersions, on a single master curve. We observe two different volume fraction-dependent regimes for the electrophoretic mobility that can be explained in terms of the static properties of the ionic double layer.
Personalization of Fast Conduction Purkinje System in Eikonal-Based Electrophysiological Models with Optical Mapping Data
2010
We present a pipeline for the personalization of model-based Purkinje fast conduction system using fast electrophysiological models and optical mapping data acquired from ex-vivo porcine hearts. The regional density of the Purkinje terminals as well as the latest endocardial activation time were the parameters personalized in an iterative procedure maximizing the similarity between the outcome of the electrophysiological simulations and measurements obtained from optical mapping data. We used a fast wave-front Eikonal-based electrophysiological model that generated the depolarization time maps that were subsequently compared with measurements at each iteration of the optimization stage. The…
Sensitization of nanocrystalline TiO2 with 3,4,9,10-perylene tetracarboxylic acid
2014
Optical properties of 3,4,9,10-perylene tetracarboxylic acid (PTCA) in the presence of nanocrystalline TiO2 (nominal diameter 15 nm) have been investigated in ethanol solution and in the solid state by UV-Vis absorption spectroscopy and steady-state and time-resolved fluorescence. Experimental results show that, in ethanol, the presence of TiO2 nanoparticles causes significant changes in the typical absorption and fluorescence bands of PTCA and in the fluorescence relaxation time. Similar effects are also detected in solid samples, obtained by electrospray deposition technique. The nonlinear optical properties of the PTCA-TiO2 in ethanol solutions were investigated using the single-beam Z-s…
High order normal form construction near the elliptic orbit of the Sitnikov problem
2011
We consider the Sitnikov problem; from the equations of motion we derive the approximate Hamiltonian flow. Then, we introduce suitable action–angle variables in order to construct a high order normal form of the Hamiltonian. We introduce Birkhoff Cartesian coordinates near the elliptic orbit and we analyze the behavior of the remainder of the normal form. Finally, we derive a kind of local stability estimate in the vicinity of the periodic orbit for exponentially long times using the normal form up to 40th order in Cartesian coordinates.
Approximating Empirical Surface Reflectance Data through Emulation: Opportunities for Synthetic Scene Generation
2019
Collection of spectroradiometric measurements with associated biophysical variables is an essential part of the development and validation of optical remote sensing vegetation products. However, their quality can only be assessed in the subsequent analysis, and often there is a need for collecting extra data, e.g., to fill in gaps. To generate empirical-like surface reflectance data of vegetated surfaces, we propose to exploit emulation, i.e., reconstruction of spectral measurements through statistical learning. We evaluated emulation against classical interpolation methods using an empirical field dataset with associated hyperspectral spaceborne CHRIS and airborne HyMap reflectance spectra…
Numerical Simulations of the Hydrodynamics of the Abdominal Aorta Aneurysm (AAA) Using a Smoothed Particle Hydrodynamics Code with Deformable Wall Pr…
2018
We present some preliminary results of the numerical simulations of the hydrodynamic characteristics of an abdominal aorta aneurysm (AAA) patient specific test case. Images of the AAA lumen have been acquired in 10 discrete time-steps through a stabilized cardiac cycle by electrocardiogram-gated computer tomography angiography, and are used to approximate the in vivo, time dependent kinematic fields of the (internal) arterial wall. The flow field is simulated by a Smoothed Particle SPH numerical model, where the kinematics of the boundary of the computational domain (the internal aortic vessel) is the one computed by the above procedure. The outputs of the SPH model, i.e., pressure and flow…