Search results for "mesoscopic"
showing 10 items of 709 documents
Evidence of thin-film precursors formation in hydrokinetic and atomistic simulations of nano-channel capillary filling
2008
We present hydrokinetic Lattice Boltzmann and Molecular Dynamics simulations of capillary filling of high-wetting fluids in nano-channels, which provide clear evidence of the formation of thin precursor films, moving ahead of the main capillary front. The dynamics of the precursor films is found to obey the Lucas-Washburn law as the main capillary front, z2(t) proportional to t, although with a larger prefactor, which we find to take the same value for both geometries under inspection. Both hydrokinetic and Molecular Dynamics approaches indicate a precursor film thickness of the order of one tenth of the capillary diameter. The quantitative agreement between the hydrokinetic and atomistic m…
Semiempirical pseudopotential approach for nitride-based nanostructures and {\it ab initio} based passivation of free surfaces
2013
We present a semiempirical pseudopotential method based on screened atomic pseudopotentials and derived from \textit{ab initio} calculations. This approach is motivated by the demand for pseudopotentials able to address nanostructures, where \textit{ab initio} methods are both too costly and insufficiently accurate at the level of the local-density approximation, while mesoscopic effective-mass approaches are inapplicable due to the small size of the structures along, at least, one dimension. In this work we improve the traditional pseudopotential method by a two-step process: First, we invert a set of self-consistently determined screened {\it ab initio} potentials in wurtzite GaN for a ra…
Dielectric response of nanoscopic spherical colloids in alternating electric fields: a dissipative particle dynamics simulation.
2012
We study the response of single nanosized spherical colloids in electrolyte solution to an alternating electric field (AC field) by computer simulations. We use a coarse-grained mesoscopic simulation approach that accounts in full for hydrodynamic and electrostatic interactions as well as for thermal fluctuations. The solvent is modeled as a fluid of single Dissipative Particle Dynamics (DPD) beads, and the colloidal particle is modeled as a rigid body made of DPD beads. We compute the mobility and the polarizability of a single colloid and investigate systematically the effect of amplitude and frequency of the AC-fields. Even though the thickness of the Debye layer is not "thin" compared t…
Orientational dynamics of fluctuating dipolar particles assembled in a mesoscopic colloidal ribbon
2017
We combine experiments and theory to investigate the dynamics and orientational fluctuations of ferromagnetic microellipsoids that form a ribbonlike structure due to attractive dipolar forces. When assembled in the ribbon, the ellipsoids display orientational thermal fluctuations with an amplitude that can be controlled via application of an in-plane magnetic field. We use video microscopy to investigate the orientational dynamics in real time and space. Theoretical arguments are used to derive an analytical expression that describes how the distribution of the different angular configurations depends on the strength of the applied field. The experimental data are in good agreement with the…
Polyelectrolyte Electrophoresis in Nanochannels: A Dissipative Particle Dynamics Simulation
2010
We present mesoscopic DPD-simulations of polyelectrolyte electrophoresis in confined nanogeometries, for varying salt concentration and surface slip conditions. Special attention is given to the influence of electroosmotic flow (EOF) on the migration of the polyelectrolyte. The effective polyelectrolyte mobility is found to depend strongly on the boundary properties, i.e., the slip length and the width of the electric double layer. Analytic expressions for the electroosmotic mobility and the total mobility are derived which are in good agreement with the numerical results. The relevant quantity characterizing the effect of slippage is found to be the dimensionless quantity $\kappa \: \delta…
Dynamical features of forest interactions
2000
Abstract The 3D computer simulations presented here were developed to study at the mesoscopic scale the formation of junctions and their impact on hardening of crystals. The simulations consider the evolution of a dislocation interacting with immobile dislocations in a fcc single crystal of copper where we incorporate well known dislocation interaction mechanisms. From these studies, we deduced a `breaking angle' which characterize the strength of the junctions.
The kinetics of F-center aggregation under irradiation: many-particle effects in ionic solids
1994
The accumulation kinetics of primary Frenkel defects created in solids under permanent irradiation is calculated using the microscopic formalism of many-particle densities. It is based on the Kirkwood superposition approximation for three-particle densities as described in our previous paper p. N. Kuzovkov and E. A. Kotomin, Physica Scripta 47, 585 (1993)l. This formalism is generalized in this paper by incorporating the elastic attraction between similar defects (called in ionic solids F-centers) which causes their efficient aggregation. It is shown that the aggregation process starts only if the dose rate and elastic attraction energy exceed certain critical values; it also happpens in th…
Model of scanning force microscopy on ionic surfaces.
1995
We present a theoretical model of the scanning force microscope using an atomistic simulation technique for the interaction between a crystalline sample and a tip nanoasperity combined with a semi- empirical treatment of the mesoscopic van der Waals attraction between tip and surface, and the macroscopic parameter of cantilever deflection. For the nanoasperity at the end of the tip, we used a neutral and a protonated (MgO${)}_{32}$ cube, which model a hard tip made of oxide material. Static calculations based on total-energy minimization were used to determine the surface and tip geometries and total energy as a function of tip position. Scan lines of the perfect (001) surfaces of NaCl and …
Spatially resolved photonic transfer through mesoscopic heterowires
2002
We report spatially resolved observations of light wave propagation along high refraction index dielectric heterowires lying on a transparent substrate. The heterowires are made of linear chains of closely packed mesoscopic particles. The optical excitation of these heterowires is performed through channel waveguides featuring submicrometer transverse cross sections. Both numerical simulations and near-field optical images, recorded with a photon scanning tunneling microscope, agree to show that, at visible frequencies, tuning the periodicity of the heterowires controls the propagation length within a range of several micrometers.
A mesoscopic approach to point-defect clustering in solids during irradiation
1993
Accumulation of point defects in solids during irradiation is often accompanied by self-organization processes which lead to point-defect clustering and thus to the formation of a spatially inhomogeneous defect structure. Within the framework of a mesoscopic phenomenological approach, the conditions for clustering of mobile point defects caused by their elastic interactions are studied. It is shown that differences between the elastic interaction of similar and that of dissimilar defects may lead to such clustering. Further, it is shown that the presence of impurities acting as traps for interstitials may promote the clustering process. The conditions for spatial clustering are studied for …