Search results for "statistical mechanics"
showing 10 items of 706 documents
Growing length scales in a supercooled liquid close to an interface
2002
We present the results of molecular dynamics computer simulations of a simple glass former close to an interface between the liquid and the frozen amorphous phase of the same material. By investigating F_s(q,z,t), the incoherent intermediate scattering function for particles that have a distance z from the wall, we show that the relaxation dynamics of the particles close to the wall is much slower than the one for particles far away from the wall. For small z the typical relaxation time for F_s(q,z,t) increases like exp(Delta/(z-z_p)), where Delta and z_p are constants. We use the location of the crossover from this law to the bulk behavior to define a first length scale tilde{z}. A differe…
What is a physical measure of spatial inhomogeneity comparable to the mathematical approach?
1999
A linear transformation f(S) of configurational entropy with length scale dependent coefficients as a measure of spatial inhomogeneity is considered. When a final pattern is formed with periodically repeated initial arrangement of point objects the value of the measure is conserved. This property allows for computation of the measure at every length scale. Its remarkable sensitivity to the deviation (per cell) from a possible maximally uniform object distribution for the length scale considered is comparable to behaviour of strictly mathematical measure h introduced by Garncarek et al. in [2]. Computer generated object distributions reveal a correlation between the two measures at a given l…
Classical and ab-initio molecular dynamic simulation of an amorphous silica surface
2001
We present the results of a classical molecular dynamic simulation as well as of an ab initio molecular dynamic simulation of an amorphous silica surface. In the case of the classical simulation we use the potential proposed by van Beest et al. (BKS) whereas the ab initio simulation is done with a Car-Parrinello method (CPMD). We find that the surfaces generated by BKS have a higher concentration of defects (e.g. concentration of two-membered rings) than those generated with CPMD. In addition also the distribution functions of the angles and of the distances are different for the short rings. Hence we conclude that whereas the BKS potential is able to reproduce correctly the surface on the …
Langevin Approach to Levy Flights in Fixed Potentials: Exact Results for Stationary Probability Distributions
2008
The functional method to derive the fractional Fokker-Planck equation for probability distribution from the Langevin equation with Levy stable noise is proposed. For the Cauchy stable noise we obtain the exact stationary probability density function of Levy flights in different smooth potential profiles. We find confinement of the particle in the superdiffusion motion with a bimodal stationary distribution for all the anharmonic symmetric monostable potentials investigated. The stationary probability density functions show power-law tails, which ensure finiteness of the variance. By reviewing recent results on these statistical characteristics, the peculiarities of Levy flights in compariso…
A single-atom heat engine
2015
Making a teeny tiny engine Steam locomotives, cars, and the drinking bird toy all convert heat into useful work as it cycles between two reservoirs at different temperatures. Usually, the working substance where the heat-work conversion occurs is a liquid or a gas, consisting of many molecules. Roβnagel et al. have made a working substance of a single calcium ion in a tapered ion trap. A laser-cooling beam plays the part of a cold reservoir for the calcium ion, and in turn, electric field noise acts as a hot reservoir. Science , this issue p. 325
Heterogeneous nucleation of a droplet pinned at a chemically inhomogeneous substrate: A simulation study of the two-dimensional Ising case
2018
Heterogeneous nucleation is studied by Monte Carlo simulations and phenomenological theory, using the two-dimensional lattice gas model with suitable boundary fields. A chemical inhomogeneity of length b at one boundary favors the liquid phase, while elsewhere the vapor is favored. Switching on the bulk field Hb favoring the liquid, nucleation and growth of the liquid phase starting from the region of the chemical inhomogeneity are analyzed. Three regimes occur: for small fields, Hb bcrit, the critical droplet radius is so large that a critical droplet having the contact angle θc required by Young's equation in the region of the chemical inhomogeneity does not yet "fit" there since the base…
Thermal fluctuations and longitudinal relaxation of single-domain magnetic particles at elevated temperatures
2004
We present numerical and analytical results for the swiching times of magnetic nanoparticles with uniaxial anisotropy at elevated temperatures, including the vicinity of T_c. The consideration is based in the Landau-Lifshitz-Bloch equation that includes the relaxation of the magnetization magnitude M. The resulting switching times are shorter than those following from the naive Landau-Lifshitz equation due to (i) additional barrier lowering because of the reduction of M at the barrier and (ii) critical divergence of the damping parameters.
Amorphous silica between confining walls and under shear: a computer simulation study
2002
Molecular dynamics computer simulations are used to investigate a silica melt confined between walls at equilibrium and in a steady-state Poisseuille flow. The walls consist of point particles forming a rigid face-centered cubic lattice and the interaction of the walls with the melt atoms is modelled such that the wall particles have only a weak bonding to those in the melt, i.e. much weaker than the covalent bonding of a Si-O unit. We observe a pronounced layering of the melt near the walls. This layering, as seen in the total density profile, has a very irregular character which can be attributed to a preferred orientational ordering of SiO4 tetrahedra near the wall. On intermediate lengt…
COOLING RATE DEPENDENCE AND DYNAMIC HETEROGENEITY BELOW THE GLASS TRANSITION IN A LENNARD–JONES GLASS
1999
We investigate a binary Lennard-Jones mixture with molecular dynamics simulations. We consider first a system cooled linearly in time with the cooling rate gamma. By varying gamma over almost four decades we study the influence of the cooling rate on the glass transition and on the resulting glass. We find for all investigated quantities a cooling rate dependence; with decreasing cooling rate the system falls out of equilibrium at decreasing temperatures, reaches lower enthalpies and obtains increasing local order. Next we study the dynamics of the melting process by investigating the most immobile and most mobile particles in the glass. We find that their spatial distribution is heterogene…
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…