Molecular dynamics study of the stability of a carbon nanotube atop a catalytic nanoparticle

The effect of spontaneously generated coherence (SGC) on the quantum heat engine (QHE) consisting of a laser system is studied in terms of its dynamical evolution and the generation of coherences. The QHE is coupled to the two thermal photon reservoirs, a squeezed thermal bath as well as to a cavity mode. The coherence associated with the transition interacting with squeezed reservoir and the average thermal photon number of the hot (as well as cold) reservoir shows a non monotonous behavior between them. The dynamics along with generated coherences of the system and the laser power emitted depend sensitively on the hot, cold and squeezed reservoir parameters.     

金属粒子阵列共振的偏振特性

当金属纳米粒子形成规则分布且阵列周期与单粒子的共振波长近似匹配时, 会形成一种特殊的阵列共振, 这种共振比单粒子的局域表面等离子体共振具有更窄的共振线宽和更高的共振强度. 基于修正的长波近似方法, 讨论了矩形阵列的消光截面与阵列因子和单粒子的极化率之间的关系; 并详细研究了在不同偏振的入射光照射下, 阵列因子随着电偶极子方向的改变而产生的变化, 以及这一效应对阵列共振和消光截面所产生的影响. 结果表明, 大型的方阵是偏振无关的; 在矩形阵列中, 沿着阵列两个轴向的相邻粒子之间的耦合形成了阵列因子的两个极值, 并且分别对应了散射截面的最小值.     

Surface plasmon enhanced quantum transport in a hybrid metal nanoparticle array

Hybrid Pd–Ag nanoparticle arrays composed of randomly distributed Pd nanoparticles in dense packing and a small number of dispersed Ag nanoparticles were fabricated with controlled coverage. Photo-enhanced conductance was observed in the nanoparticle arrays. Largest enhancement, which can be higher than 20 folds, was obtained with 450 nm light illumination. This wavelength was found to correlate with the surface plasmon resonance of the Ag nanoparticles. Electron transport measurements showed there were significant Coulomb blockade in the nanoparticle arrays and the blockade could be overcome with the surface plasmon enhanced local field of Ag nanoparticles induced by light illumination.     

Molecular dynamics study of nanoparticle evolution in a background gas under laser ablation conditions

Long-time evolution of nanoparticles produced by short laser interactions is investigated for different materials. To better understand the mechanisms of the nanoparticle formation at a microscopic level, we use molecular dynamics (MD) simulations to analyse the evolution of a cluster in the presence of a background gas with different parameters (density and temperature). In particular, we compare the simulation results obtained for materials with different interaction potentials (Morse, Lennard-Jones, and Embedded Atom Model). Attention is focused on the evaporation and condensation processes of a cluster with different size and initial temperature. As a result of the MD calculations, we determinate the influence of both cluster properties and background gas parameters on the nanoparticle evolution. The role of the interaction potential is discussed based on the results of the simulations.     

Molecular simulations of dewetting

We have studied the breakup and subsequent fluid flow in very thin films of partially wetting liquid on solid substrates, using molecular dynamics simulations. The liquid is made of short chain molecules interacting with Lennard-Jones interactions, and the solid is modeled as a clean crystal lattice whose atoms have thermal oscillations. Films below a critical thickness are found to exhibit a spontaneous spinodal-like instability leading to dry patches, as predicted theoretically and observed in some experiments. Liquid withdrawing from a dry patch collects in a moving rim whose fluid dynamics is only partially in agreement with earlier predictions.     

Molecular dynamics study of anisotropic growth of silicon

Based on the Tersoff potential, molecular dynamics simulations have been performed to investigate the kinetic coefficients and growth velocities of Si(100),(110),(111), and(112) planes. The sequences of the kinetic coefficients and growth velocities are μ_((100)) μ_((110)) μ_((112)) μ_((111))and v_((100)) v_((110)) v_((112)) v_((111)), respectively, which are not consistent with the sequences of the interface energies, interplanar spacings, and melting points of the four planes. However,they agree well with the sequences of the distributions and diffusion coefficients of the melting atoms near the solid–liquid interfaces. It indicates that the atomic distributions and diffusion coefficients affected by the crystal orientations determine the anisotropic growth of silicon. The formation of stacking fault structure will further decrease the growth velocity of the Si(111) plane.     

Molecular dynamics study of nanodroplet diffusion on smooth solid surfaces

We perform molecular dynamics simulations of Lennard–Jones particles in a canonical ensemble to study the diffusion of nanodroplets on smooth solid surfaces. Using the droplet-surface interaction to realize a hydrophilic or hydrophobic surface and calculating the mean square displacement of the center-of-mass of the nanodroplets, the random motion of nanodroplets could be characterized by shorttime subdiffusion, intermediate-time superdiffusion, and long-time normal diffusion. The short-time subdiffusive exponent increases and almost reaches unity (normal diffusion) with decreasing droplet size or enhancing hydrophobicity. The diffusion coefficient of the droplet on hydrophobic surfaces is larger than that on hydrophilic surfaces.     

Designable formation of metal nanoparticle array with the deposition of negatively charged nanoparticles

Ultrafine gold and platinum nanoparticles (NPs) were fabricated by pulsed laser ablation in helium gas and the NPs 2-15 nm in diameter were selectively classified by an electrostatic size-selection technique employing a low-pressure differential mobility analyzer (LP-DMA). The spherical NPs obtained showed a narrower distribution of diameters of anionic NPs over cationic NPs. With this knowledge, the anionic NPs were deposited onto silicon substrates designed by electron beam lithography processing, and designable patterns of arrayed NPs were produced by removing the photoresist layer.     

Electron capture by the image charge of a metal nanoparticle

We have measured absolute cross sections for the capture of low-energy electrons by large free sodium nanoclusters ( approximately 10(4) atoms, or 4 nm radius). To explain the results, it is necessary to go beyond the commonly used induced-dipole approximation and to employ the full image-charge interaction potential which accounts for the finite size of the particle. This potential yields an exact analytical expression for the capture cross section and leads to good agreement with the data. It is suggested that electron capture may provide a useful tool for size characterization of nanoparticle beams.     

Modeling dewetting of ultra-thin solid films

We review some models for the dynamics of dewetting of ultra-thin solid films. We discuss the similarities and the differences between faceted and non-faceted systems. The faceting of the dewetting rim leads to corrections in the velocity of dewetting fronts both in flat and axisymmetric geometries. The faceting of the edge of the dewetting rim leads to a strong anisotropy of the dewetting instability. Faceting also induces novel dewetting regimes such as layer-by-layer dewetting, and monolayer dewetting.     

Pt-Au核-壳结构纳米粒子热稳定性的分子动力学研究

采用分子动力学方法结合嵌入原子势, 对Pt-Au核-壳纳米粒子的热稳定性进行了研究. 计算结果表明: Pt-Au纳米粒子的熔点明显高于Au纳米粒子而低于Pt纳米粒子. 通过计算Lindemann指数发现: 壳层中的Au首先熔化, 然后逐渐向内部扩展, 最终导致核中的Pt完全熔化; 熔化所经历的温度区间明显宽于单质纳米粒子, 而且该熔化过程呈现典型的两阶段熔化特征; 在两次熔化之间, 存在着固(核)液(壳)共存的结构. 关键词： 纳米粒子 熔化 分子动力学     

Molecular dynamics study of size effect on surface tension of metal droplets

We investigate the size-effect on the surface tension of nano-scale gallium droplets by molecular dynamics simulations. The interaction among gallium metal atoms is described by a many-body potential. We derive a generic expression of the stress tensor to evaluate the surface tension of systems including many-body interactions. The equivalency between the mechanical and thermodynamic definitions of the surface tension is also proved in such systems. It is shown that the surface tension of gallium droplets increases with the droplet size approaching its value for a planar surface, which is consistent with the resent experimental result.     

Molecular dynamics simulation of iron nanoparticle sintering during flame synthesis

The sintering process of iron nanoparticles produced in a flame environment is investigated by molecular dynamic (MD) simulations. The thermodynamic characteristics and restructuring pathways are studied for two-body and three-body sintering processes. The melting point, energy, and structures are computed for nanoparticles before and after sintering. A simplified model is proposed to predict the equilibrium temperature of nanoparticles upon sintering. The MD results are used to explain the formation mechanisms of two size ranges of nanoparticles during the flame synthesis. The role of sintering during nanoparticle growth is analyzed.     

Molecular dynamics simulation of the formation of metal nanocontacts

The process of the formation of nanocontacts has been studied by the molecular dynamics methods for a group of metals (Cu, Rh, Pd, Ag, Pt, Au). It has been shown that the disruption forces of nanocontacts substantially depend on the orientation ((100), (110), or (111)) of the contact-surface interface. The possibility of forming linear atomic chains as a result of the disruption of nanocontacts has been analyzed for different orientations of the electrode surfaces. The possibility of forming quasi-one-dimensional nanostructures from the Co/Au alloy, which represent a periodic alternation of gold atoms and cobalt trimers, has been predicted.     

Molecular dynamics calculations for HCl in a matrix of solid Ar

We present the results of molecular dynamics calculations on HCl molecules, matrix-isolated in solid fcc argon, using the recently proposed M2 potential of Hutson and Howard. The power spectrum of the centre of mass velocity autocorrelation function of the HCl molecules is in good agreement with the experimental far infrared spectrum. Although there is considerable rotational motion of the HCl molecules, the Cl-H bond vector shows a preference for the crystallographic ?111? direction rather than the ?110? direction suggested by the dimer structure.     

Molecular dynamics in solid pregnenolone studied by 1H spin-lattice relaxation

Spin-lattice relaxation times T1 in solid pregnenolone have been studied over a wide range of temperatures, from 77 up to 417 K. The dynamic processes arising from C3 motion of the three methyl substituents are separated, and their activation parameters are determined.     

Molecular dynamics in solid pyridoxine as studied by 1H NMR

Spin-lattice relaxation times T1 and T1d as well as NMR second moment were employed to study molecular dynamics of pyridoxine (vitamin B6) in the temperature range 10-350 K. The T1 minimum observed at low temperatures at 200 MHz is attributed to a motion of methyl group. The motion is interpreted in terms of Haupt's theory, which takes into account the tunneling assisted relaxation. At low temperatures, where T1 is temperature independent, occupation of the ground state only is assumed. A motion of proton of the hydroxyl groups or CH2OH groups probably provides additional mechanism of relaxation, in the high-temperature region.