Search results for " Mathematica"
showing 10 items of 689 documents
Interfacial tension of the isotropic-nematic interface in suspensions of soft spherocylinders.
2005
The isotropic to nematic transition in a system of soft spherocylinders is studied by means of grand canonical Monte Carlo simulations. The probability distribution of the particle density is used to determine the coexistence density of the isotropic and the nematic phases. The distributions are also used to compute the interfacial tension of the isotropic--nematic interface, including an analysis of finite size effects. Our results confirm that the Onsager limit is not recovered until for very large elongation, exceeding at least L/D=40, with L the spherocylinder length and D the diameter. For smaller elongation, we find that the interfacial tension increases with increasing L/D, in agreem…
Osmotic compression of droplets of hard rods: a computer simulation study
2009
By means of computer simulations, we study how droplets of hard, rodlike particles optimize their shape and internal structure under the influence of the osmotic compression caused by the presence of spherical particles that act as depletion agents. At sufficiently high osmotic pressures, the rods that make up the drops spontaneously align to turn them into uniaxial nematic liquid-crystalline droplets. The nematic droplets or "tactoids" that are formed this way are not spherical but elongated, resulting from the competition between the anisotropic surface tension and the elastic deformation of the director field. In agreement with recent theoretical predictions, we find that sufficiently sm…
Glassy dynamics in monodisperse hard ellipsoids
2008
We present evidence from computer simulations for glassy dynamics in suspensions of monodisperse hard ellipsoids. In equilibrium, almost spherical ellipsoids show a first order transition from an isotropic phase to a rotator phase. When overcompressing the isotropic phase into the rotator regime, we observe super-Arrhenius slowing down of diffusion and relaxation, accompanied by two-step relaxation in positional and orientational correlators. The effects are strong enough for asymptotic laws of mode-coupling theory to apply. Glassy dynamics are unusual in monodisperse systems. Typically, polydispersity in size or a mixture of particle species is prerequisite to prevent crystallization. Here…
Crystallization in suspensions of hard spheres: a Monte Carlo and molecular dynamics simulation study
2011
The crystallization of a metastable melt is one of the most important non-equilibrium phenomena in condensed matter physics, and hard sphere colloidal model systems have been used for several decades to investigate this process by experimental observation and computer simulation. Nevertheless, there is still an unexplained discrepancy between the simulation data and experimental nucleation rate densities. In this paper we examine the nucleation process in hard spheres using molecular dynamics and Monte Carlo simulation. We show that the crystallization process is mediated by precursors of low orientational bond-order and that our simulation data fairly match the experimental data sets.
Exciton-Phonon Coupling in the Ultraviolet Absorption and Emission Spectra of Bulk Hexagonal Boron Nitride
2018
We present an \textit{ab initio} method to calculate phonon-assisted absorption and emission spectra in the presence of strong excitonic effects. We apply the method to bulk hexagonal BN which has an indirect band gap and is known for its strong luminescence in the UV range. We first analyse the excitons at the wave vector $\overline{q}$ of the indirect gap. The coupling of these excitons with the various phonon modes at $\overline{q}$ is expressed in terms of a product of the mean square displacement of the atoms and the second derivative of the optical response function with respect to atomic displacement along the phonon eigenvectors. The derivatives are calculated numerically with a fin…
Limits on the release of Rb isotopes from a zeolite based 83mKr calibration source for the XENON project
2011
The isomer 83mKr with its half-life of 1.83 h is an ideal calibration source for a liquid noble gas dark matter experiment like the XENON project. However, the risk of contamination of the detector with traces of the much longer lived mother isotop 83Rb (86.2 d half-life) has to be ruled out. In this work the release of 83Rb atoms from a 1.8 MBq 83Rb source embedded in zeolite beads has been investigated. To do so, a cryogenic trap has been connected to the source for about 10 days, after which it was removed and probed for the strongest 83Rb gamma-rays with an ultra-sensitive Germanium detector. No signal has been found. The corresponding upper limit on the released 83Rb activity means tha…
Solvent hydrodynamics speed up crystal nucleation in suspensions of hard spheres
2014
We present a computer simulation study on the crystal nucleation process in suspensions of hard spheres, fully taking into account the solvent hydrodynamics. If the dynamics of collodial crystallization were purely diffusive, the crystal nucleation rate densities would drop as the inverse of the solvent viscosity. However, we observe that the nucleation rate densities do not scale in this way, but are enhanced at high viscosities. This effect might explain the large discrepancy between the nuclation rate densities obtained by simulation and experiment that have reported in the literature so far.
The effect of wear on the tetragonal-to-monoclinic transformation and the residual stress distribution in zirconia-toughened alumina cutting tools
1998
Abstract Zirconia-toughened alumina cutting tools have been examined after machining an AISI 1040 steel. The Raman spectrum of zirconia and the fluorescence spectrum from alumina have been used to determine the extent of the tetragonal-to-monoclinic (t-m) transformation and the residual stresses in and around the worn-out crater, respectively. Although about 15% vol. m-zirconia is present even in a brand new cutting tool, it was shown that the crater region undergoes the t-m transformation up to 40% vol. In both cases, the transformed zone is concentrated near the surface. The residual stresses in alumina are slightly compressive in the new cutting tool and away from the crater region, but …
Depletion-induced percolation in networks of nanorods.
2006
Above a certain density threshold, suspensions of rod-like colloidal particles form system-spanning networks. Using Monte Carlo simulations, we investigate how the depletion forces caused by spherical particles affect these networks in isotropic suspensions of rods. Although the depletion forces are strongly anisotropic and favor alignment of the rods, the percolation threshold of the rods decreases significantly. The relative size of the effect increases with the aspect ratio of the rods. The structural changes induced in the suspension by the depletant are characterized in detail and the system is compared to an ideal fluid of freely interpenetrable rods.
Depletion induced isotropic-isotropic phase separation in suspensions of rod-like colloids
2007
When non-adsorbing polymers are added to an isotropic suspension of rod-like colloids, the colloids effectively attract each other via depletion forces. We performed Monte Carlo simulations to study the phase diagram of such rod-polymer mixture. The colloidal rods were modeled as hard spherocylinders; the polymers were described as spheres of the same diameter as the rods. The polymers may overlap with no energy cost, while the overlap of polymers and rods is forbidden. Large amounts of depletant cause phase separation of the mixture. We estimated the phase boundaries of isotropic-isotropic coexistence both in the bulk and in confinement. To determine the phase boundaries we applied the gra…