The Uniaxial Tensile Deformation of Ni Nanowire: Atomic-Scale Computer Simulations

The mechanical deformations of nickel nanowire subjected to uniaxial tensile strain at 300 K are simulated by using molecular dynamics with the quantum corrected Sutten-Chen many-body force field. We have used common neighbor analysis method to investigate the structural evolution of Ni nanowire during the elongation process. For the strain rate of 0.1%/ps, the elastic limit is up to about 11% strain with the yield stress of 8.6 GPa. At the elastic stage, the deformation is carried mainly through the uniform elongation of the distances between the layers (perpendicular to the Z-axis) while the atomic structure remains basically unchanged. With further strain, the slips in the {111} planes start to take place in order to accommodate the applied strain to carry the deformation partially, and subsequently the neck forms. The atomic rearrangements in the neck region result in a zigzag change in the stress-strain curve; the atomic structures beyond the region, however, have no significant changes. With the strain close to the point of the breaking, we observe the formation of a one-atom thick necklace in Ni nanowire. The strain rates have no significant effect on the deformation mechanism, but have some influence on the yield stress, the elastic limit, and the fracture strain of the nanowire.

Dependence of collision frequency on distance between two hard-sphere particles estimated by computer simulation

A Monte Carlo simulation is performed to study the dependence of collision frequency on interparticle distance for a system composed of two hard-sphere particles. The simulation quantitatively shows that the collision frequency drops down sharply as the distance between two particles increases. This characteristic provides a useful evidence for the collision-reaction dynamics of aggregation process for the two-particle system described in the other reference.

Feasibility of Protein a for the Oriented Immobilization of Immunoglobulin on Silicon Surface for a Biosensor with Imaging Ellipsometry

The feasibility of using protein A to immobilize antibody on silicon surface for a biosensor with imaging ellipsometry was presented in this study. The amount of human IgG bound with anti-IgG immobilized by the protein A on silicon surface was much more than that bound with anti-IgG immobilized by physical adsorption. The result indicated that the protein A could be used to immobilize antibody molecules in a highly oriented manner and maintain antibody molecular functional configuration on the silicon surface. High reproducibility of the amount of antibody immobilization and homogenous antibody adsorption layer on surfaces could be obtained by this immobilization method. Imaging ellipsometry has been proven to be a fast and reliable detection method and sensitive enough to detect small changes in a molecular monolayer level. The combination of imaging ellipsometry and surface modification with protein A has the potential to be further developed into an efficient immunoassay protein chip.

Statistics of dissipation and enstrophy induced by localized vortices

The ratios of enstrophy and dissipation moments induced by localized vorticity are inferred to be finite. It follows that the scaling exponents for locally averaged dissipation and enstrophy are equal. However, enstrophy and dissipation exponents measured over finite ranges of scales may be different. The cylindrical vortex profile that yields maximal moment ratios is determined. The moment ratios for cylindrical vortices are used to interpret differences in scale dependence of enstrophy and dissipation previously found in numerical simulations.

Novel Mechanical Behavior Of Zno Nanorods

A novel stress-strain relation with two stages of linear elastic deformation is observed in [0 0 0 1]-oriented ZnO nanorods under uniaxial tensile loading. This phenomenon results from a phase transformation from wurtzite (WZ, P6(3)mc space group) to a body-centered tetragonal structure with four-atom rings (denoted as BCT-4) belonging to the P4(2)/mnm space group. The analysis here focuses on the effects of nanorod size and temperature on the phase transformation and the associated mechanical behavior. It is found that as size is increased from 19.5 to 45.5 angstrom, the critical stress for nucleation of the transformation decreases by 25% from 21.90 to 16.50 GPa and the elastic moduli of the WZ- and BCT-4-structured nanorods decrease by 24% (from 299.49 to 227.51 GPa) and 38% (from 269.29 to 166.86 GPa), respectively. A significant temperature effect is also observed, with the critical stress for transformation initiation decreasing 87.8% from 17.89 to 2.19 GPa as temperature increases from 300 to 1500 K. (c) 2007 Elsevier B.V. All rights reserved.

Computer Simulation Of Random Sphere Packing In An Arbitrarily Shaped Container

Most simulations of random sphere packing concern a cubic or cylindric container with periodic boundary, containers of other shapes are rarely studied. In this paper, a new relaxation algorithm with pre-expanding procedure for random sphere packing in an arbitrarily shaped container is presented. Boundaries of the container are simulated by overlapping spheres which covers the boundary surface of the container. We find 0.4 similar to 0.6 of the overlap rate is a proper value for boundary spheres. The algorithm begins with a random distribution of small internal spheres. Then the expansion and relaxation procedures are performed alternately to increase the packing density. The pre-expanding procedure stops when the packing density of internal spheres reaches a preset value. Following the pre-expanding procedure, the relaxation and shrinking iterations are carried out alternately to reduce the overlaps of internal spheres. The pre-expanding procedure avoids the overflow problem and gives a uniform distribution of initial spheres. Efficiency of the algorithm is increased with the cubic cell background system and double link data structure. Examples show the packing results agree well with both computational and experimental results. Packing density about 0.63 is obtained by the algorithm for random sphere packing in containers of various shapes.

Effects Of Subgrid-Scale Modeling On Lagrangian Statistics In Large-Eddy Simulation

The application of large-eddy simulation (LES) to turbulent transport processes requires accurate prediction of the Lagrangian statistics of flow fields. However, in most existing SGS models, no explicit consideration is given to Lagrangian statistics. In this paper, we focus on the effects of SGS modeling on Lagrangian statistics in LES ranging from statistics determining single-particle dispersion to those of pair dispersion and multiparticle dispersion. Lagrangian statistics in homogeneous isotropic turbulence are extracted from direct numerical simulation (DNS) and the LES with a spectral eddy-viscosity model. For the case of longtime single-particle dispersion, it is shown that, compared to DNS, LES overpredicts the time scale of the Lagrangian velocity correlation but underpredicts the Lagrangian velocity fluctuation. These two effects tend to cancel one another leading to an accurate prediction of the longtime turbulent dispersion coefficient. Unlike the single-particle dispersion, LES tends to underestimate significantly the rate of relative dispersion of particle pairs and multiple-particles, when initial separation distances are less than the minimum resolved scale due to the lack of subgrid fluctuations. The overprediction of LES on the time scale of the Lagrangian velocity correlation is further confirmed by a theoretical analysis using a turbulence closure theory.

Fracture statistics of brittle materials: Weibull or normal distribution

The fit of fracture strength data of brittle materials (Si3N4, SiC, and ZnO) to the Weibull and normal distributions is compared in terms of the Akaike information criterion. For Si3N4, the Weibull distribution fits the data better than the normal distribution, but for ZnO the result is just the opposite. In the case of SiC, the difference is not large enough to make a clear distinction between the two distributions. There is not sufficient evidence to show that the Weibull distribution is always preferred to other distributions, and the uncritical use of the Weibull distribution for strength data is questioned.

Influence of threshold stress on the estimation of the Weibull statistics

The influence of threshold stress on the estimation of the Weibull statistics is discussed in terms of the Akaike information criterion. Numerical simulations show that, if sample data are limited in number and threshold stress is not too large, the two-parameter Weibull distribution is still a preferred choice. For example, the fit of strength data of glass and ceramics to the two- and three-parameter Weibull distributions is compared.

Computer simulation of influence of sedimentation on rapid coagulation

A computer simulation was performed to explore the features and effects of sedimentation on rapid coagulation. To estimate the accumulated influence of gravity on coagulation for dispersions, a sedimentation influence ratio is defined. Some factors possibly related to the influence of sedimentation were considered in the simulation and analysed by comparing the size distribution of aggregates, the change in collision number, and coagulation rates at different gravity levels (0 g, 1 g and more with g being the gravitational constant).

Computer simulation on the collision-sticking dynamics of two colloidal particles in an optical trap

Collisions of a particle pair induced by optical tweezers have been employed to study colloidal stability. In order to deepen insights regarding the collision-sticking dynamics of a particle pair in the optical trap that were observed in experimental approaches at the particle level, the authors carry out a Brownian dynamics simulation. In the simulation, various contributing factors, including the Derjaguin-Landau-Verwey-Overbeek interaction of particles, hydrodynamic interactions, optical trapping forces on the two particles, and the Brownian motion, were all taken into account. The simulation reproduces the tendencies of the accumulated sticking probability during the trapping duration for the trapped particle pair described in our previous study and provides an explanation for why the two entangled particles in the trap experience two different statuses. (c) 2007 American Institute of Physics.

Collective evolution characteristics and computer simulation of short fatigue cracks

Fatigue testing was conducted using a kind of triangular isostress specimen to obtain the short-fatigue-crack behaviour of a weld low-carbon steel. The experimental results show that short cracks continuously initiate at slip bands within ferrite grain domains and the crack number per unit area gradually increases with increasing number of fatigue cycles. The dispersed short cracks possess an orientation preference, which is associated with the crystalline orientation of the relevant slip system. Based on the observed collective characteristics, computer modelling was carried out to simulate the evolution process of initiation, propagation and coalescence of short cracks. The simulation provides progressive displays which imitate the appearance of experimental observations. The results of simulation indicate that the crack path possesses a stable value of fractal dimension whereas the critical value of percolation covers a wide datum band, suggesting that the collective evolution process of short cracks is sensitive to the pattern of crack site distribution.

Digitized Processing Track Generation of a Computer Integrated Multi-Functional 5-Axis Laser Processing System

Based on the computer integrated and flexible laser processing system, an intelligent measuring sub-system was developed. A novel model has been built up to compensate the deviations of the main frame-structure, and a new 3-D laser tracker system is applied to adjust the accuracy of the system. To analyze the characteristic of all kind surfaces of automobile outer penal moulds and dies, classification of types of the surface、brim and ridge(or vale) area to be measured and processed has been established, resulting in one of the main processing functions of the laser processing system. According to different type of surfaces, a 2-D adaptive measuring method based on B?zier curve was developed; furthermore a 3-D adaptive measuring method based on Spline curve was also developed. According to the laser materials processing characteristics and data characteristics, necessary methods have been developed to generate processing tracks, they are explained in details. Measuring experiments and laser processing experiments were carried out to testify the above mentioned methods, which have been applied in the computer integrated and flexible laser processing system developed by the Institute of Mechanics, CAS.

Statistics of Turbulence in Benthal Boundary Layers

This paper deals with turbulence behavior inbenthalboundarylayers by means of large eddy simulation (LES). The flow is modeled by moving an infinite plate in an otherwise quiescent water with an oscillatory and a steady velocity components. The oscillatory one aims to simulate wave effect on the flow. A number of large-scale turbulence databases have been established, based on which we have obtained turbulencestatisticsof the boundarylayers, such as Reynolds stress, turbulence intensity, skewness and flatness ofturbulence, and temporal and spatial scales of turbulent bursts, etc. Particular attention is paid to the dependences of those statistics on two nondimensional parameters, namely the Reynolds number and the current-wave velocity ratio defined as the steady current velocity over the oscillatory velocity amplitude. It is found that the Reynolds stress and turbulence intensity profile differently from phase to phase, and exhibit two types of distributions in an oscillatory cycle. One is monotonic occurring during the time when current and wave-induced components are in the same direction, and the other inflectional occurring during the time when current and wave-induced components are in opposite directions. Current component makes an asymmetrical time series of Reynolds stress, as well as turbulence intensity, although the mean velocity series is symmetrical as a sine/cosine function. The skewness and flatness variations suggest that the turbulence distribution is not a normal function but approaches to a normal one with the increasing of Reynolds number and the current-wave velocity ratio as well. As for turbulent bursting, the dimensionless period and the mean area of all bursts per unit bed area tend to increase with Reynolds number and current-wave velocity ratio, rather than being constant as in steady channel flows.

The Intelligent Measuring Sub-System in the Computer Integrated and Flexible Laser Processing System

Based on the computer integrated and flexible laser processing system, develop the intelligent measuring sub-system. A novel model has been built to compensate the deviations of the main frame, a new-developed 3-D laser tracker system is applied to adjust the accuracy of the system. Analyzing the characteristic of all kinds of automobile dies, which is the main processing object of the laser processing system, classify the types of the surface and border needed to be measured and be processed. According to different types of surface and border, develop 2-D adaptive measuring method based on B?zier curve and 3-D adaptive measuring method based on spline curve. During the data processing, a new 3-D probe compensation method has been described in details. Some measuring experiments and laser processing experiments are carried out to testify the methods. All the methods have been applied in the computer integrated and flexible laser processing system invented by the Institute of Mechanics, CAS.