Effect of confinement on the crystallization of a dusty plasma in narrow channels

Three-dimensional quasi-equilibrium configurations of a complex (dusty) plasma in narrow channels are investigated using the molecular dynamics simulations for various confining potentials (confinements). The dynamics of the microparticles is described within the framework of a Langevin thermostat with allowance for the pair interaction between charged particles, which is described by a screened Coulomb potential (Yukawa potential). Two confinements—the parabolic potential and hard elastic wall—are considered. It is shown that the confinement strongly affects the crystallization and the local order of the microparticles in the system under consideration; in particular, the appearance of a new quasicrystalline phase induced by the hard wall confinement is revealed.     

Dynamics of Hubbard Nano‐Clusters Following Strong Excitation

The Hubbard model is a prototype for strongly correlated electrons in condensed matter, for molecules and fermions or bosons in optical lattices. While the equilibrium properties of these systems have been studied in detail, the excitation and relaxation dynamics following a perturbation of the system are only poorly explored. Here, we present results for the dynamics of electrons following nonlinear strong excitation that are based on a nonequilibrium Green functions approach. We focus on small systems—“Hubbard nano‐clusters”—that contain just a few particles where, in addition to the correlation effects, finite size effects and spatial inhomegeneity can be studied systematically. (© 2013 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Structural properties of complex (dusty) plasma upon crystallization and melting

A change in the local order of a bounded complex (dusty) plasma in the process of its crystallization and melting has been examined by molecular dynamics simulations. The dynamics of microparticles is considered in the framework of a Langevin thermostat, the pair interaction between charged particles is described by a screened Coulomb potential (Yukawa potential) with the hard wall potential as a confinement. It has been shown that the beginning of the crystallization of such a system is accompanied by the formation of clusters with the hexagonal close packed (hcp) structure; a noticeable number of these clusters are then transformed to the face centered cubic (fcc) phase. A plasma crystal formed after crystallization consists of the metastable hcp phase, fcc clusters, and a small number of clusters with a body centered cubic (bcc) crystal lattice. Beginning with a certain threshold value of the thermostat temperature, the number of fcc/bcc clusters decreases sharply with increasing temperature, which is an important signature of the beginning of the melting of the plasma crystal.     

硅团簇的结构及生长模式——紧束缚分子动力学：Si11—Si32

采用紧束缚分子动力学模拟硅团簇的结构，通过比较它们的结合能来确定基态结构，最后描绘出不同尺寸所对应的径向分布函数、角分布函数.模拟表明硅团簇在n=27处发生结构转变，从结构图上看，是由扁长结构向近球形结构转变.从径向分布函数图像、键角分布函数图像上也可以得到团簇结构在n=27处发生了变化，结构变得越来越紧密. 关键词： 硅团簇 紧束缚分子动力学 模拟退火 基态结构     

Modeling of clusters by a molecular dynamics model using a fast tree method

The dynamics of clusters irradiated by a high-intensity ultrashort pulse laser has been studied using a fully relativistic three-dimensional Molecular Dynamics Model. A fast three-dimensional tree algorithm for computing the electrostatic force has been developed and compared with the conventional particle-particle method. The particle-particle method requires computation time, which scales as O(N_p ²), and it is faster for small number of particles N_p <10³. In the opposite case of relatively large ensemble of particles N_p >10³, the preferred method is the tree algorithm whose computation time scales as O(N_p log N_p). The tree algorithm has been benchmarked against the particle-particle method for clusters composed of xenon and deuterium atoms and its accuracy and computation time have been analyzed. The optimum free parameter of the tree method has been determined to be θ≈0.5. We addressed the effects of boundary conditions by studying the contribution of adjacent clusters to the total electromagnetic force exerted on individual particles. We found that the adjacent clusters play a minor role in the overall cluster dynamics.     

Nucleation kinetics in a CuCl solid solution in glass: Calculation and comparison with experiment

The kinetics of formation of CuCl nanoparticles in a glass has been studied. The experimental results obtained have been compared with the results of calculations. A method has been developed for calculating the nucleation kinetics, which decreases the time of calculations by a factor of several tens. This has been achieved using the joint kinetic equation for distributions of clusters over the number of particles and over the radius. The distributions over the number of particles and over the radius have been used for small and large clusters, respectively. The concentration of molecules near the surface of clusters has been determined from the asymptotic solution of the diffusion equation. For subcritical clusters, the concentration of molecules near the cluster surface has been taken to be equal to the average concentration in the solid solution. This method has been used to calculate the nucleation kinetics of CuCl nanoparticles in a glass. The results obtained from the calculation of the time dependences of the increase in the concentration and average radius of clusters agree well with experiment.     

Local orientational order in the stockmayer model

A new method based on the local analysis of the orientational order has been presented for analysis of the phase behavior of the Stockmayer fluid. A quantity has been introduced to quantitatively describe the ordering degree of particles at small distances. It has been used to analyze the phase diagram of the model under consideration.     

Influence of the size and shape of free nanoparticles on the local changes in the lattice parameter and on the structural stability of body-centered cubic zirconium and iron

The influence of the shape and size of nanocrystals on the lattice relaxation of body-centered cubic metals (zirconium, iron) at a constant temperature has been investigated using the molecular dynamics method with the many-body interatomic interaction potential obtained in terms of the embedded-atom model. The calculations have been performed for isolated clusters with sizes ranging from 2.5 to 17 nm for zirconium and from 2 to 14 nm for iron. It has been demonstrated that, in free zirconium and iron particles, the relaxation of the lattice constant along the [100], [010], and [001] directions has an oscillatory character. Irrespective of the size of the zirconium and iron particles, the equilibrium distances between atoms at the center of cubic clusters are minimum compared to those observed in near-surface layers and the equilibrium value of the lattice parameter for the bulk sample. In spherical clusters, the region of a maximum contraction corresponds to a depth approximately equal to 0.2 particle diameter from the surface. An increase in the size of both cubic and spherical clusters leads to a decrease in the deviation of the local lattice parameter from the equilibrium value for the bulk sample. It has been established that the size and shape of the cluster substantially affect the temperature and mechanism of the structural transformation from the body-centered cubic phase into the hexagonal close-packed phase.     

Dynamical signatures of ‘phase transitions’: Chaos in finite clusters

Finite clusters of atoms or molecules, typically composed of about 50 particles (and often as few as 13 or even less) have proved to be useful prototypes of systems undergoing phase transitions. Analogues of the solid-liquid melting transition, surface melting, structural phase transitions and the glass transition have been observed in cluster systems. The methods of nonlinear dynamics can be applied to systems of this size, and these have helped elucidate the nature of the microscopic dynamics, which, as a function of internal energy (or ‘temperature’) can be in a solidlike, liquidlike, or even gaseous state. The Lyapunov exponents show a characteristic behaviour as a function of energy, and provide a reliable signature of the solid-liquid melting phase transition. The behaviour of such indices at other phase transitions has only partially been explored. These and related applications are reviewed in the present article.     

Mössbauer spectroscopy of magnetic small particles with emphasis on barium ferrite

Ferromagnetic and ferrimagnetic particles have been of scientific and technological interest for several decades. The study of nanometer clusters or particles is currently a developing subject. Such materials may be in a non-equilibrium or quasi-equilibrium phase; different properties as compared to the bulk and indeed even new physical phenomena may be expected. Some ways to synthesize clusters and fine particles are described. Mössbauer spectroscopy is shown to be particularly useful for the study of nanometer particles; an outline of how it actually works is given. As an illustration, barium ferrite small particles, a material of topical interest, is considered in detail. In particular, methods of preparation, the crystal and magnetic structure, the magnetic characteristics, recently obtained Mössbauer results, and potential and realized applications are reviewed.     

硅团簇熔化行为的紧束缚分子动力学研究

利用紧束缚分子动力学方法研究了硅团簇Si_n(n=5—10)的熔化行为.给出了团簇 熔化潜热 和熔点随团簇尺寸的变化关系，表明团簇熔化潜热和熔点强烈依赖于团簇的原子数.计算结 果表明硅团簇熔化机理与金属团簇熔化有很大不同，金属小团簇的熔化是一个从低温类固态 向高温类固态转变的过程，在转变温区，类固态和类液态处于动力学共存，而硅团簇在转变 温区则是处于一种中间态，这种中间态既不是类固态又不是类液态.比较了用不同计算方法 和定义方法所得硅团簇熔点. 关键词： 紧束缚 硅团簇 熔化潜热     

Interaction of low-energy Cu2 dimers with copper clusters on the graphite surface

The sputtering of clusters consisting of 13, 27, and 75 copper atoms from the (0001) graphite surface under bombardment by Cu₂ dimers with energies of 100, 200, and 400 eV has been simulated using the molecular dynamics method. A comparative analysis of the distributions of backscattered particles and their energies over polar angles and the energy distributions of sputtered atoms has been performed. The factors responsible for the large sputtering yield from surface clusters under their bombardment with dimers as compared to copper and xenon monomers have been discussed. It has been demonstrated that, in the case of bombardment with dimers, the substantial role in the sputtering of surface clusters is played by the overlap of collision cascades initiated by each atom of the incident dimer. The differences in the sputtering under cluster and atom bombardments are especially pronounced in the case of large surface clusters.     

A Method for Increasing the Sensitivity of Phase Doppler Interferometry to seed particles in liquid spray flows

A method has been developed to increase the sensitivity of phase Doppler interferometry-based particle sizing systems to small particles in the presence of a spray containing large and small droplets; an important consideration when using seed particles to track the gas-phase velocity in multi-phase flows. The method, applicable to PDPA systems configured to operate in first and higher order refraction mode, involves doping the sprayed liquid with a dye that is strongly absorbing at the incident laser wavelengths. This results in greatly diminished scattered intensity from larger droplets, thus allowing the photomultiplier gain to be set to a level sufficient to easily detect small particles without saturation. Tests conducted indicate that, at a collection angle of 30° and droplet absorptivity of γ = 0.014/μm, the PDPA can accurately size absorbing droplets up to approximately 200 μm. This upper limit can be extended by changing selection angle. Tests performed with an actual spray demonstrated that the method allowed detection of 1 μm to 235 μm droplets; more than four times the instrument's usual range of 50: 1. A data correction scheme to determine the effective probe volume radius for each particle size class has been developed for absorbing particles, as standard correction schemes derived for non-absorbing droplets excessively weigh distributions toward smaller particles.     

Phase transitions and dynamic entropy in small two-dimensional systems: Experiment and numerical simulation

The results of experimental and numerical analysis are presented for phase transitions in strongly nonequilibrium small systems of strongly interacting Brownian particles. The dynamic entropy method is applied to analysis of the state of these systems. Experiments are carried out with kinetic heating of the structures of micron-size particles in a laboratory rf discharge plasma. Three phase states of these small systems are observed: crystalline, liquid, and transient. The mechanism of phase transitions in cluster structures of strongly interacting particles is described.     

Chaotic behavior in nonlinear Hamiltonian systems and equilibrium statistical mechanics

The relation between chaotic dynamics of nonlinear Hamiltonian systems and equilibrium statistical mechanics in its canonical ensemble formulation has been investigated for two different nonlinear Hamiltonian systems. We have compared time averages obtained by means of numerical simulations of molecular dynamics type with analytically computed ensemble averages. The numerical simulation of the dynamic counterpart of the canonical ensemble is obtained by considering the behavior of a small part of a given system, described by a microcanonical ensemble, in order to have fluctuations of the energy of the subsystem. The results for the Fermi-Pasta-Ulam model (i.e., a one-dimensional anharmonic solid) show a substantial agreement between time and ensemble averages independent of the degree of stochasticity of the dynamics. On the other hand, a very different behavior is observed for a chain of weakly coupled rotators, where linear exchange effects are absent. In the high-temperature limit (weak coupling) we have a strong disagreement between time and ensemble averages for the specific heat even if the dynamics is chaotic. This behavior is related to the presence of spatially localized chaos, which prevents the complete filling of the accessible phase space of the system. Localized chaos is detected by the distribution of all the characteristic Liapunov exponents.     

Dynamics of the plume formation and parameters of the ejected clusters in short-pulse laser ablation

The dynamics of the early stages of the ablation plume formation and the mechanisms of cluster ejection are investigated in large-scale molecular dynamics simulations. The cluster composition of the ablation plume has a strong dependence on the irradiation conditions and is defined by the interplay of a number of processes during the ablation plume evolution. At sufficiently high laser fluences, the phase explosion of the overheated material leads to the formation of a foamy transient structure of interconnected liquid regions that subsequently decomposes into a mixture of liquid droplets, gas-phase molecules, and small clusters. The ejection of the largest droplets is attributed to the hydrodynamic motion in the vicinity of the melted surface, especially active in the regime of stress confinement. Spatially resolved analysis of the dynamics of the plume formation reveals the effect of segregation of the clusters of different sizes in the expanding plume. A relatively low density of small/medium clusters is observed in the region adjacent to the surface, where large clusters are being formed. Medium-size clusters dominate in the middle of the plume and only small clusters and monomers are observed near the front of the expanding plume. Despite being ejected from deeper under the surface, the larger clusters in the plume have substantially higher internal temperatures as compared to the smaller clusters. The cluster-size distributions can be relatively well described by a power law Y(N)∼N^-τ with exponents different for small, up to ∼15 molecules, and large clusters. The decay is much slower in the high-mass region of the distribution. Received: 13 October 2001 / Accepted: 18 July 2002 / Published online: 25 October 2002 RID="*" ID="*"Corresponding author. Fax: +1-434/982-5660, E-mail: lz2n@virginia.edu     

Application of the dissipative particle dynamics method to magnetic colloidal dispersions

The validity of the application of the dissipative particle dynamics (DPD) method to ferromagnetic colloidal dispersions has been investigated by conducting DPD simulations for a two–dimensional system. First, the interaction between dissipative and magnetic particles has been idealized as some model potentials, and DPD simulations have been carried out using such model potentials for a two magnetic particle system. In these simulations, attention has been focused on the collision time for the two particles approaching each other and touching from an initially separated position, and such collision time has been evaluated for various cases of mass and diameter of dissipative particles and model parameters, which are included in defining the equation of motion of dissipative particles. Next, a multi–particle system of magnetic particles has been treated, and particle aggregates have been evaluated, together with the pair correlation function along an applied magnetic field direction. Such characteristics of aggregate structures have been compared with the results of Monte Carlo and Brownian dynamics simulations in order to clarify the validity of the application of the DPD method to particle dispersion systems. The present simulation results have clearly shown that DPD simulations with the model interaction potential presented here give rise to physically reasonable aggregate structures under circumstances of strong magnetic particle–particle interactions as well as a strong external magnetic field, since these aggregate structures are in good agreement with those of Monte Carlo and Brownian dynamics simulations.     

Constant pressure-constant temperature molecular dynamics: a correct constrained NPT ensemble using the molecular virial

In the present work we introduce a simple, Nosé—Hoover style isothermal—isobaric molecular dynamics method for systems with holonomic molecular constraints and the molecular representation of the virial. We prove, using the non-Hamiltonian dynamics approach, recently developed by Tuckerman et al. [1999, Europhys. Lett., 45, 149], that the phase space distribution, generated by our equations, samples the desired ensemble under all circumstances. We also write down the explicit reversible integrator for our equations. This integrator has been implemented in the last version of the DLProtein program.     

Lattice Heat Capacity of Nanostructured Materials Based on Titanium/Zirconium and Aluminum

The dynamic and thermal properties of nanostructured materials based on aluminum with the periodic inclusions of Ti or Zr clusters have been investigated by the method of molecular dynamics. The elastic moduli, spectral vibrational densities of states, and temperature dependences of heat capacity for different Ti–Al and Zr–Al systems have been obtained. The effect of specific features of the phonon spectrum on the heat capacity of the nanocomposite lattice has been examined. It is shown that the ordering type and size of Ti/Zr clusters in the aluminum matrix significantly affect the elastic properties and heat capacity. The results obtained can be used for fabricating new aluminum-, titanium-, and zirconium-based composites with the desired properties.