Lennard-Jones Viscosities in Wide Ranges of Temperature and Density: Fast Calculations Using a Steady–State Periodic Perturbation Method

A method for fast calculation of viscosity from molecular dynamics simulation is revisited. The method consists of using a steady-state periodic perturbation. A methodology to choose the amplitude of the external perturbation, which is one of the major practical issues in the original technique of Gosling et al. [Mol. Phys. 26: 1475 (1973)] is proposed. The amplitude of the perturbation required for fast caculations and the viscosity values for wide ranges of temperature and density of the Lennard-Jones (LJ) model fluid are reported. The viscosity results are in agreement with recent LJ viscosity calculations. Additionally, the simulations demonstrate that the proposed approach is suitable to efficiently generate viscosity data of good quality.     

Entropy generation in non-Newtonian fluid flow in a slider bearing

In the present study, entropy production in flow fields due to slider bearings is formulated. The rate of entropy generation is computed for different fluid properties and geometric configurations of the slider bearing. In order to account for the non-Newtonian effect, a special type of third-grade fluid is considered. It is found that the rate of entropy generation is influenced significantly by the height of the bearing clearance and the non-Newtonian parameter of the fluid.     

Cu diffusion in α-Fe: determination of solute diffusivities using atomic-scale simulations

The nucleation and growth of radiation-induced Cu-rich clusters have proved an important topic in the study of microstructural and chemical evolution responsible for property changes in pressure vessel steels subjected to neutron irradiation. Small Cu clusters can act as precipitate precursors and contribute to the hardening of the material by impeding dislocation glide. Reliable Cu diffusion coefficients provide critical input to Monte Carlo and rate theory approaches to study the kinetics of diffusion and clustering that lead to the formation of such Cu-rich features. In this paper we report the results of a molecular dynamics study of Cu solute-atom diffusion in a Fe–0.9at%Cu alloy, using high-temperatures and high-vacancy concentrations to hasten the convergence of the calculation. We find a value of 0.61 eV for the migration energy of Cu in the b.c.c Fe matrix, in good agreement with available experimental results. The main diffusion mechanisms under the conditions simulated are identified and discussed, and the effect of vacancy and solute clustering on Cu migration is assessed. In addition, a rigorous computation of the solute enhancement factor, correlation factor and solute diffusivity is performed within the five-frequency theoretical framework and the harmonic approximation. The results obtained are compared with those yielded by the direct MD simulations and the observed differences discussed.     

Structural approach to nanoscience: a case study of complex and cluster formation in ZnBr2–ZnCl2 melts

Although the melt structure of glass-forming ZnCl₂ has so far been well studied, there exists quite little information on the structural change due to anion-substitution. In the present work, the short-range structure of ZnCl₂–ZnBr₂ mixture melts was analyzed systematically by time-of-flight pulsed neutron diffraction techniques, Raman spectroscopy, molecular orbital calculations, and molecular dynamics simulations. According to radial distribution analysis, it was found that there were tetrahedral structural units of ligand-substituted [ZnCl_nBr_4−n]²⁻ (n=0–4) in these melts, not implying the simple mixing of [ZnCl₄]²⁻ and [ZnBr₄]²⁻ units. Further detailed estimation indicated that the ligand-substituted complex anions were linked with each other by sharing a common anion.     

Thermal behaviour and particle size evaluation of primary clusters in a water-based magnetic fluid

This paper reports the experimental research on thermal behaviour and particle size evaluation of primary clusters of ferromagnetic nano-particles in a water-based magnetic fluid. The magnetic fluids are suspensions of ultra fine particles coated with a molecular layer of dispersant in a liquid carrier such as water or kerosene. The particles are coated with single- or double-layer of surfactant to achieve stable dispersion. Numerous experimental studies have indicated the existence of the primary cluster of ferromagnetic nano-particles in a water-based magnetic fluid. The purpose of this research is to evaluate the particle size of the primary clusters by applying the Einstein's equation for Brownian motion assuming that the primary cluster has a spherical-shape. The thermal behaviour of ferromagnetic nano-particles in magnetic fluids is investigated through the micro visualization using the optical darkfield microscope system and particle tracking velocimetry data processing system. Real-time visualization of the Brownian motion of primary clusters in a water-based magnetic fluid was carried out. The experimental results clarified that the primary cluster size depends upon the concentration of the ferromagnetic nano-particle in the magnetic fluid.     

单晶硅和单晶铝纳米切削过程比较

采用分子动力学模拟方法进行了单晶硅和单晶铝纳米切削过程的比较研究，硅原子间相互作用力采用Tersoff势计算，铝原子间和工件与刀具原子间相互作用力采用Morse势计算．通过对切削过程中切屑和加工表面、能量和切削力的分析，发现硅发生非晶态相应变换和切屑体积改变，但没有位错和弹性恢复产生；而铝发生的现象却与硅相反。     

基于符号动力学的0-1序列发生器

采用数字混沌系统进行保密通信比采用连续流混沌系统更易于控制和同步以及软硬件的实现,而且具有较高的保密性。该文提出一种0-1序列发生器的设计方法,该方法通过混沌系统产生混沌序列并粗粒化,从而产生出符号序列(即0-1序列)。为了克服计算机有限精度造成的短周期,对生成的混沌序列进行了周期性修正,这样不仅增大了序列的周期,而且使得序列的周期可度量。用两个混沌系统产生的符号序列进行异或运算后作为最终输出,从而进一步增加了输出序列的随机性,也使得输出序列更加难以破译。理论研究和模拟结果表明,该序列发生器具有较好的随机性并且便于软硬件的实现。     

On the SPH tensile instability in forming viscous liquid drops

Smoothed Particle Hydrodynamics (SPH) simulations of elastic solids and viscous fluids may suffer from unphysical clustering of particles due to the tensile instability. Recent work has shown that in simulations of elastic or brittle solids the instability can be removed by an artificial stress whose form is derived from a linear perturbation analysis of the full set of governing SPH equations. While a linear analysis cannot be used to derive the corresponding form of the artificial stress for a viscous fluid, here we show that the same construction which applies to elastic solids may also work for viscous fluids provided that the constant parameter ? entering in the definition of the artificial stress is properly chosen. As a suitable test case, we model the formation of a circular van der Waals liquid drop and show that the tensile instability is removed when an artificial viscous force and energy generation term are added to the standard SPH equations of motion and energy, respectively. The optimal value of the constant ? is constrained by the ability of the model simulation to reproduce both a sufficiently smoothed density profile and the van der Waals phase diagram.     

线接触热弹流润滑的数值分析

基于Ree—Eyring流变模型，建立线接触热弹流润滑方程，通过数值计算得出了载荷参数、速度参数、材料参数和滑滚比对于二次压力峰、最小油膜厚度和最大油膜温度的重要影响。     

间隙对磁流体密封水介质的影响规律

为提供磁流体密封水的应用技术支持,研制了磁流体密封的试验装置,提出了新的试验方法来验证和解释理论分析和推导的正确性。试验中采用不同的密封间隙,以确定磁流体密封能力与密封间隙之间的关系。试验结果表明,磁流体的密封能力随密封级数的增加而提高;在一定范围内随密封间隙的增大而减小;密封间隙在0.05-0.20 mm时,效果较好,同时密封级数有一个最佳值;但是在特别小的时候,与所有文献报道不同的是密封能力不是提高而是在减小。