Search results for "Carlo"
showing 10 items of 1845 documents
Atomistic simulations of the FeK-edge EXAFS in FeF3using molecular dynamics and reverse Monte Carlo methods
2016
Atomistic simulations of the experimental Fe K-edge extended x-ray absorption fine structure (EXAFS) of rhombohedral (space group ) FeF3 at T = 300 K were performed using classical molecular dynamics and reverse Monte Carlo (RMC) methods. The use of two complementary theoretical approaches allowed us to account accurately for thermal disorder effects in EXAFS and to validate the developed force-field model, which was constructed as a sum of two-body Buckingham-type (Fe–F and F–F), three-body harmonic (Fe–F–Fe) and Coulomb potentials. We found that the shape of the Fe K-edge EXAFS spectrum of FeF3 is a more sensitive probe for the determination of potential parameters than the values of stru…
Non-Homogeneity of Lateral Resolution in Integral Imaging
2013
We evaluate the lateral resolution in reconstructed integral images. Our analysis takes into account both the diffraction effects in the image capture stage and the lack of homogeneity and isotropy in the reconstruction stage. We have used Monte Carlo simulation in order to assign a value for the resolution limit to any reconstruction plane. We have modelled the resolution behavior. Although in general the resolution limit increases proportionally to the distance to the lens array, there are some periodically distributed singularity planes. The phenomenon is supported by experiments.
Magic numbers, excitation levels, and other properties of small neutral math clusters (N < 50)
2006
The ground-state energies and the radial and pair distribution functions of neutral math clusters are systematically calculated by the diffusion Monte Carlo method in steps of one math atom from 3 to 50 atoms. In addition the chemical potential and the low-lying excitation levels of each cluster are determined with high precision. These calculations reveal that the “magic numbers” observed in experimental math cluster size distributions, measured for free jet gas expansions by nondestructive matter-wave diffraction, are not caused by enhanced stabilities. Instead they are explained in terms of an enhanced growth due to sharp peaks in the equilibrium concentrations in the early part of the e…
Inspirations for EO polymer design gained from modeling of chromophore poling by Langevin dynamics
2013
One of the possibilities to create organic molecular material for NLO applications are polymers with dispersed NLO active chromophores. These molecules must be acentrically ordered by applying an external electric poling field. The NLO efficiency depends on dipole moment, molecular hyperpolarizabilities, concentration of the chromophores and external poling field strength. Calculating, from first principles, the extent of the alignment and via this NLO efficiency has proven to be challenging. One approach to solve this problem is pure analytic statistical mechanics treatment, what could be enhanced by Monte Carlo ( MC ) statistical mechanical modelling. The chromophore molecules usually hav…
Shear moduli of two dimensional binary glasses
2012
The shear moduli of two-component glasses in two dimensions are studied within mode coupling theory. Varying the concentration, strong mixing effects are observed along the glass transition lines for two interaction potentials. Nonoverlapping disks with size ratios between 0.3 and 0.9, and point particles interacting with (magnetic) dipoles of strength ratio between 0.1 and 0.6 are considered. Equilibrium structure factors (partially obtained from Monte Carlo simulations) and glass form factors, and perturbative calculations show that a softening of the elastic shear constant of glass upon adding another component arises from a dilution effect of the majority component. For very disparate m…
Synthesis and Spectroscopic Properties of Silica−Dye−Semiconductor Nanocrystal Hybrid Particles
2010
We prepared silica-dye-nanocrystal hybrid particles and studied the energy transfer from semiconductor nanocrystals (= donor) to organic dye molecules (= acceptor). Multishell CdSe/CdS/ZnS semiconductor nanocrystals were adsorbed onto monodisperse Stöber silica particles with an outer silica shell of thickness 2-23 nm containing organic dye molecules (Texas Red). The thickness of this dye layer has a strong effect on the energy transfer efficiency, which is explained by the increase in the number of dye molecules homogeneously distributed within the silica shell, in combination with an enhanced surface adsorption of nanocrystals with increasing dye amount. Our conclusions were underlined by…
Monte Carlo Simulation of a Modified Chi Distribution with Unequal Variances in the Generating Gaussians. A Discrete Methodology to Study Collective …
2020
The Chi distribution is a continuous probability distribution of a random variable obtained from the positive square root of the sum of k squared variables, each coming from a standard Normal distribution (mean = 0 and variance = 1). The variable k indicates the degrees of freedom. The usual expression for the Chi distribution can be generalised to include a parameter which is the variance (which can take any value) of the generating Gaussians. For instance, for k = 3, we have the case of the Maxwell-Boltzmann (MB) distribution of the particle velocities in the Ideal Gas model of Physics. In this work, we analyse the case of unequal variances in the generating Gaussians whose distribution w…
Magic numbers, excitation levels, and other properties of small neutral 4He clusters (Nor = 50).
2006
The ground-state energies and the radial and pair distribution functions of neutral 4He clusters are systematically calculated by the diffusion Monte Carlo method in steps of one 4He atom from 3 to 50 atoms. In addition the chemical potential and the low-lying excitation levels of each cluster are determined with high precision. These calculations reveal that the "magic numbers" observed in experimental 4He cluster size distributions, measured for free jet gas expansions by nondestructive matter-wave diffraction, are not caused by enhanced stabilities. Instead they are explained in terms of an enhanced growth due to sharp peaks in the equilibrium concentrations in the early part of the expa…
Monte Carlo simulation of many-arm star polymers in two-dimensional good solvents in the bulk and at a surface
1991
A Monte Carlo technique is proposed for the simulation of statistical properties of many-arm star polymers on lattices. In this vectorizing algorithm, the length of each arml is increased by one, step by step, from a starting configuration withl=1 orl=2 which is generated directly. This procedure is carried out for a large sample (e.g., 100,000 configurations). As an application, we have studied self-avoiding stars on the square lattice with arm lengths up tol max=125 and up tof=20 arms, both in the bulk and in the geometry where the center of the star is adsorbed on a repulsive surface. The total number of configurations, which behaves asN∼l γ G–1μ fl , whereμ=2.6386 is the usual effective…
EFFECT OF A FLUCTUATING ELECTRIC FIELD ON ELECTRON SPIN DEPHASING TIME IN III–V SEMICONDUCTORS
2012
We investigate the electron spin dephasing in low n-doped GaAs semiconductor bulks driven by a correlated fluctuating electric field. The electron dynamics is simulated by a Monte Carlo procedure which keeps into account all the possible scattering phenomena of the hot electrons in the medium and includes the evolution of spin polarization. Spin relaxation times are computed through the D’yakonov–Perel process, which is the only relevant relaxation mechanism in zinc-blende semiconductors. The decay of initial spin polarization of conduction electrons is calculated for different values of field strength, noise intensity and noise correlation time. For values of noise correlation time compara…