Molecular Dynamics Simulation of the Uniaxial Tensile Deformation of Nanocrystalline Copper

纳米材料是由尺度在1～100 nm的微小颗粒组成的体系,由于它具有独特的性能而备受关注.本文简要地回顾了分子动力学在纳米材料研究中的应用,并运用它模拟了平均晶粒尺寸从1.79～5.38nm的纳米晶体的力学性质.模拟结果显示:随着晶粒尺寸的减小,系统与晶粒内部的原子平均能量升高,而晶界上则有所下降;纳米晶体的弹性模量要小于普通多晶体,并随着晶粒尺寸的减小而减小;纳米晶铜的强度随着晶粒的减小而减小,显示了反常的Hall-Petch效应;纳米晶体的塑性变形主要是通过晶界滑移与运动,以及晶粒的转动来实现的;位错运动起着次要的、有限的作用;在较大的应变下(约大于5%),位错运动开始起作用;这种作用随着晶粒尺寸的增加而愈加明显.

The Influence of Grain Size and Temperature on the mechanical Deformation of Nanocrystalline Materials: Molecular Dynamics Simulation

Nanocrystalline (nc) materials are characterized by a typical grain size of 1-100nm. The uniaxial tensile deformation of computer-generated nc samples, with several average grain sizes ranging from 5.38 to 1.79nm, is simulated by using molecular dynamics with the Finnis-Sinclair potential. The influence of grain size and temperature on the mechanical deformation is studied in this paper. The simulated nc samples show a reverse Hall-Petch effect. Grain boundary sliding and motion, as well as grain rotation are mainly responsible for the plastic deformation. At low temperatures, partial dislocation activities play a minor role during the deformation. This role begins to occur at the strain of 5%, and is progressively remarkable with increasing average grain size. However, at elevated temperatures no dislocation activity is detected, and the diffusion of grain boundaries may come into play.

Numerical Simulation of Particle Separation in An Oil-Sand Separator

The gathering systems of crude oil are greatly endangered by the fine sand and soil in oil. Up to now , how to separate sand from the viscid oil is still a technical problem for oil production home or abroad. Recently , Institute of Mechanics in Chinese Academy of Sciences has developed a new type of oil-sand separator , which has been applied successfully in oil field in situ. In this paper, the numerical method of vortex-stream function is used to predict the liquid-solid separating course and the efficiency for this oil-sand separator. Results show that the viscosity and particle diameter have much influence on the particle motion. The calculating separating efficiency is compared with that of experiment and indicates that this method can be used to model the complex two-phase flow in the separator.

3D simulation of the micro indentation process and relative problems research

In this paper the finite element method was used to simulate micro-scale indentation process. The several standard indenters were simulated with 3D finite element model. The emphasis of this paper was the differences between 2D axisymmetric cone model and

Direct Numerical Simulation of Supersonic Turbulent Boundary Layer Flow

Direct numerical simulations of a spatially evolving supersonic flat-plate turbulent boundary layer flow with free Mach number M = 2.25 and Reynolds number Re = 365000/in are performed. The transition process from laminar to turbulent flow is obtained by solving the three-dimensional compressible Navier-Stokes, equations, using high-order accurate difference schemes. The obtained statistical results agree well with the experimental and theoretical data. From the numerical results it can be seen that the transition process under the considered conditions is the process which skips the Tolimien-Schlichting instability and the second instability through the instability of high gradient shear layer and becomes of laminar flow breakdown. This means that the transition process is a bypass-type transition process. The spanwise asymmetry of the disturbance locally upstream imposed is important to induce the bypass-type transition. Furthermore, with increasing the time disturbance frequency the transition will delay. When the time disturbance frequency is large enough, the transition will disappear.

Experimental Investigation and Numerical Simulation on the Effect of Fissure Water Pressure in Vertical Sliding Surface

This paper studies the effect of fissure water pressure in different fractures on the critical angle of landslide by laboratory investigation and numerical simulation in order to understand the mechanisms of fissure water pressure on landslide stability. Laboratory observations show that the effect of fissure water pressure on the critical angle of landslide is little when the distance between water-holding fracture and slope toe is three times greater than the depth of fissure water. These experimental results are also simulated by a three-dimensional face-to-face contact discrete element method. This method has included the fissure water pressure and can accurately calculate the critical angle of jointed slope when fissure water pressure in vertical sliding surface exists. Numerical results are in good agreement with experimental observations. It is revealed that the location of water-holding structural surface is important to landslide stability. The ratio of the distance between water-holding fissure and slope toe to the depth of fissure water is a key parameter to justify the effect of fissure water pressure on the critical angle of landslide.

A Simulation Model for Unified Interrill Erosion and Rill Erosion on Hillslopes

A mathematical model was developed for simulating runoff generation and soil erosion on hillslopes. The model is comprised of three modules: one for overland flow, one for soil infiltration, and one for soil erosion including rill erosion and interrill er

Two bifurcation transitions of the floating half zone convection in a fat liquid bridge of larger Pr

The transient process of the thermocapillary convection was obtained for the large Pu floating half zone by using the method of three-dimensional and unsteady numerical simulation. The convection transits directly from steady and axisymmetric state to oscillatory flow for slender liquid bridge, and transits first from steady and axisymmetric convection to the steady and non-axisymmetric convection, then, secondly to the oscillatory convection for the fatter liquid bridge. This result implies that the volume of liquid bridge is not only a sensitive critical parameter for the onset of oscillation, but also relates to the new mechanism for the onset of instability in the floating half zone convection even in case of large Prandtl number fluid.

Two-Dimensional Flood Simulation of the Lower Yellow River from Huayuankou to Jiahetan

黄河下游花园口至夹河滩河段系典型的游荡型河段.在该河段,黄河大堤内范围宽广,一般洪水频率年份,水流主要限制在主槽内,因此大堤内分布有不少居民点以及纵横交错的保护居民点的生产堤和不少高于地面的灌溉渠堤和公路,使洪水行洪范围受到了很大的限制.当洪峰流量很大时,洪水将造成生产堤溃决,极大地危害滩区居民的生活.因此,设计模拟模型计算网格时需要考虑大堤、生产堤、明显高于地面的道路等阻水建筑物的影响,使这些堤及公路成为计算格网的边.不规则四边形网格能够很好地拟合黄河这种复杂的计算域.数值模拟时采用有限体积法,为确保通量的单向性,文中使用Osher格式计算通量.通过对1982年洪水的模拟,模拟结果表明了模型的合理性.

Molecular dynamics simulation on dislocation emission process

A correlative reference model for a computer simulation of molecular dynamics is proposed in this paper. Based on this model, a flexible displacement boundary scheme is naturally introduced and the dislocations emitted from a crack tip are presumed to continuously pass through the border of an inner discrete atomic region to pile up at an outer continuum region. The simulations for a Mo crystal show that the interaction between a crack and emitted dislocations results in the decrease in local stress intensity factor gradually.

Molecular Dynamics Simulation of Microstructure of Nanocrystalline Copper

The microstructure of computer generated nanocrystalline coppers is simulated by using molecular dynamics with the Finnis-Sinclair potential, analysed by means of radial distribution functions, coordination number, atomic energy and local crystalline order. The influence of the grain size on the nanocrystalline structure is studied. The results reveal that as the grain size is reduced, the grain boundary shows no significant structural difference, but the grain interior becomes more disordered, and their structural difference diminishes gradually; however, the density and the atomic average energy of the grain boundary present different tendencies from those of the grain interior.

QM/MM and Classical Molecular Dynamics Simulation of Histidine-Tagged Peptide Immobilization on Nickel Surface

The hybrid quantum mechanics (QM) and molecular mechanics (MM) method is employed to simulate the His-tagged peptide adsorption to ionized region of nickel surface. Based on the previous experiments, the peptide interaction with one Ni ion is considered. In the QM/MM calculation, the imidazoles on the side chain of the peptide and the metal ion with several neighboring water molecules are treated as QM part calculated by “GAMESS”, and the rest atoms are treated as MM part calculated by “TINKER”. The integrated molecular orbital/molecular mechanics (IMOMM) method is used to deal with theQMpart with the transitional metal. By using the QM/MM method, we optimize the structure of the synthetic peptide chelating with a Ni ion. Different chelate structures are considered. The geometry parameters of the QM subsystem we obtained by QM/MM calculation are consistent with the available experimental results. We also perform a classical molecular dynamics (MD) simulation with the experimental parameters for the synthetic peptide adsorption on a neutral Ni(1 0 0) surface. We find that half of the His-tags are almost parallel with the substrate, which enhance the binding strength. Peeling of the peptide from the Ni substrate is simulated in the aqueous solvent and in vacuum, respectively. The critical peeling forces in the two environments are obtained. The results show that the imidazole rings are attached to the substrate more tightly than other bases in this peptide.

Modeling and Simulation of Liquid Pulsed Particulate Fluidized Beds

Pulsed fluidization is of considerable interest in process engineering for improving fluidization quality. Quantitative understanding of the pulsed two-phase flow behaviors is very important for proper design and optimum operation of such contactors. The

Numerical Simulation of 3D-Thermal Field with Phase Transformation

以激光熔凝表面强韧化处理为背景,应用空间的弹塑性有限单元和高精度的数值算法、同时考虑材料组织性能的变化来模拟材料的温度场。主要研究激光熔凝加工中瞬时温度场数值模拟,同时考虑相变潜热的影响,为第二步热应力场及残余应力的数值模拟做准备。最后用算例验证了模型的正确性,并给出了不同时刻温度场的分布。

Forced Dissociation of Selectin-ligand Complexes Using Steered Molecular Dynamics Simulation

Selectin-ligand interactions are crucial to such biological processes as inflammatory cascade or tumor metastasis. How transient formation and dissociation of selectin-ligand bonds in blood flow are coupled to molecular conformation at atomic level, however, has not been well understood. In this study, steered molecular dynamics (SMD) simulations were used to elucidate the intramolecular and intermolecular conformational evolutions involved in forced dissociation of three selectin-ligand systems: the construct consisting of P-selectin lectin (Lec) and epidermal growth factor (EGF)-like domains (P-LE) interacting with synthesized sulfoglycopeptide or SGP-3, P-LE with sialyl Lewis X (sLeX), and E-LE with sLeX. SMD simulations were based on newly built-up force field parameters including carbohydrate units and sulfated tyrosine(s) using an analogy approach. The simulations demonstrated that the complex dissociation was coupled to the molecular extension. While the intramolecular unraveling in P-LESGP-3 system mainly resulted from the destroy of the two anti-parallel sheets of EGF domain and the breakage of hydrogen-bond cluster at the Lec-EGF interface, the intermolecular dissociation was mainly determined by separation of fucose (FUC) from Ca2+ ion in all three systems. Conformational changes during forced dissociations depended on pulling velocities and forces, as well as on how the force was applied. This work provides an insight into better understanding of conformational changes and adhesive functionality of selectin-ligand interactions under external forces.