A corrective smoothed particle method for transient elastoplastic dynamics

 An incremental approach is presented to model transient, elastoplastic dynamic problems using the corrective smoothed particle method. It uses the corrective first- and second-derivative approximations to solve the nonlinear momentum equations, which is described in terms of displacement increments entirely. This algorithm not only satisfies the nodal completeness condition but also exhibits no integrablity problem. Several 2D examples, including forced vibration, stress wave propagation, and rigid wall impact, are investigated to demonstrate the numerical stability and accuracy of the proposed method. Received 2 May 2000     

水基铁磁流体磁致凝聚行为的三维耗散粒子动力学研究

用耗散粒子动力学方法对铁磁流体在外加恒定磁场作用下的凝聚行为进行了三维模拟.基于Flory-Huggins相混理论得到包括磁性颗粒珠子间的通常意义上的相互作用参数;利用Ewald方法把单磁畴结构的磁性颗粒长程的磁性相互作用转换成短程加和形式,从而得到磁偶极子的磁性相互作用参数.模拟结果表明,外加磁场强度是形成凝聚结构的...     

Dissipative particle dynamics simulation on the fiber dropping process of melt electrospinning

A number of theoretical problems, such as dynamic movement of molecular chains, present themselves in melt electrospinning, yet these important issues have not been thoroughly studied. In this article, a mesoscale simulation method called dissipative particle dynamics was used to study tentatively the dynamic movement of molecular chains, seeing as the diameter of spun fibers is of nanoscale dimensions, belonging to the mesoscale domain in physics. Results show that the downward traces of melting fibers are close to those obtained experimentally, the drop velocity is closely related to electrical force, the structures of the fibers differ with changes of temperature, and chain length varies at distinct descending periods.     

颗粒包覆过程的数值模拟方法比较研究

综述全颗粒和单颗粒均匀包覆的颗粒包覆研究层次;对比表面更新模型、蒙特卡罗模拟方法、分区群体平衡模型、DEM-C-PBM模型、CFD-DEM模型等包覆过程数值模拟方法,提出CFD-DEM模型是单颗粒层次的数值模拟方法;基于颗粒包覆数值模拟方法的比较分析,针对颗粒包覆过程的多场耦合特征,提出CFD-DEM-CVD多尺度模型,将宏观流体尺度、介观颗粒尺度、微观材料沉积尺度耦合起来进行包覆过程数值模拟;提出颗粒包覆过程准确数值模拟的发展趋势是基于单颗粒尺度的表面均匀包覆机理研究和基于反应器尺度的物理场分布研究相耦合的多尺度研究方法。     

Computer simulation of deformation and fracture of small crystals by molecular dynamics method

Body-centred cubic iron whiskers having [100] and [110] axes were pulled in a molecular dynamics simulation using a supercomputer. The upper yield stress close to the theoretical strength was found. Above the upper yield stress, phase transformation was observed; at the same time the stress was greatly reduced. A new possible mechanism of twinning is proposed. The whiskers were pulled until they had broken into two pieces. Copper small crystals with and without a notch were sheared. It was observed that the edge dislocations were created at the surface and moved through and escaped from the crystals. Copper small single crystals with a notch were pulled. A half-dislocation was created near the tip of the notch. Sharp yield stress was observed. In medium deformation dislocations on different slip planes were created. Due to the cutting of dislocations the tensile stress increased.     

Solid-liquid transition described by the particle method

In recent years, the method of mesoparticles has proved to offer an effective approach to discretization and modeling of the mechanical behavior in various systems. However, a principal disadvantage of these methods is the inability to describe systems possessing differential (in particular, small) transverse rigidity. This difficulty can be bypassed using many-particle potentials instead of the conventional pairwise functions. Proceeding from a two-particle interaction potential of the Lennard-Jones type, we derive an explicit form of the many-particle (temperature-dependent) potential capable of describing systems with arbitrarily small (up to zero) transverse rigidity, while retaining all other advantages of the particle method. A particular form of the many-particle dissipative function is proposed possessing the general symmetry properties.     

Investigation of particle damping mechanism via particle dynamics simulations

Damping systems using granular particles as the damping medium are promising for application in extreme temperature conditions. In particle-based damping systems, mechanical energy is dissipated through inelastic collisions and friction between particles. In this work, we use particle dynamics simulations to investigate and compare the damping mechanisms of a piston-type thrust damper and a box-type oscillation damper. The mechanisms of energy transfer and energy dissipation are investigated. The roles of friction and inelastic collisions, as well as the wall effects in energy dissipation, are examined. The simulation results provide better understanding of the particle damping mechanisms, which may help in the design of next generation particle damping devices.     

Simulation of a confined polymer in solution using the dissipative particle dynamics method

The dynamics of a bead-and-spring polymer chain suspended in a sea of solvent particles are examined by dissipative particle dynamics (DPD) simulations. The solvent is treated as a structured medium, comprised of particles subject to both solvent-solvent and solvent-polymer interactions and to stochastic Brownian forces. Thus hydrodynamic interactions among the beads of the polymer evolve naturally from the dynamics of the solvent particles. DPD simulations are about two orders of magnitude faster than comparable molecular dynamics simulations. Here we report the results of an investigation into the effects of confining the dissolved polymer chain between two closely spaced parallel walls. Confinement changes the polymer configuration statistics and produces markedly different relaxation times for chain motion parallel and perpendicular to the surface. This effect may be partly responsible for the gap width-dependent theological properties observed in nanoscale rheometry.Paper presented at the Twelfth Symposium on Thermophysical Properties, June 19–24, 1994, Boulder, Colorado, U.S.A.     

基于粒子系统的空气污染扩散模拟研究

通过基于粒子系统构建虚拟地理环境的方法进行了空气污染扩散的动态模拟研究.粒子系统将动态、模糊的污染物定义为微观粒子的集合,根据随机过程理论对污染气流扩散进行约束,从而实现在客观上对空气污染扩散的动态性和随机性的有效描述.该研究方法从粒子发射域、粒子运动、粒子绘制等关键环节,在满足视觉效果的前提下进行效率优化,并以珠江三角洲空气污染为案例,建立了虚拟地理环境原型系统,开展了空气污染动态扩散模拟,进行了实时交互查询与分析.实验结果证明,上述的方案能够达到模拟效果的逼真性和交互操作的实时性.     

Search algorithm,and simulation of elastodynamic crack propagation by modified smoothed particle hydrodynamics (MSPH) method

We first present a nonuniform box search algorithm with length of each side of the square box dependent on the local smoothing length, and show that it can save up to 70% CPU time as compared to the uniform box search algorithm. This is especially relevant for transient problems in which, if we enlarge the sides of boxes, we can apply the search algorithm fewer times during the solution process, and improve the computational efficiency of a numerical scheme. We illustrate the application of the search algorithm and the modified smoothed particle hydrodynamics (MSPH) method by studying the propagation of cracks in elastostatic and elastodynamic problems. The dynamic stress intensity factor computed with the MSPH method either from the stress field near the crack tip or from the J-integral agrees very well with that computed by using the finite element method. Three problems are analyzed. One of these involves a plate with a centrally located crack, and the other with three cracks on plates’s horizontal centroidal axis. In each case the plate edges parallel to the crack are loaded in a direction perpendicular to the crack surface. It is found that, at low strain rates, the presence of other cracks will delay the propagation of the central crack. However, at high strain rates, the speed of propagation of the central crack is unaffected by the presence of the other two cracks. In the third problem dealing with the simulation of crack propagation in a functionally graded plate, the crack speed is found to be close to the experimental one.     

基于LabVIEW的纳米颗粒动态散射光模拟

采用实验室虚拟仪器工程平台LabVIEW实现了纳米颗粒动态光散射信号的计算机模拟。用G语言(图形语言)设计了信号模拟的框图程序,给出了5nm, 15 nm两种粒径颗粒的模拟动态散射光信号及自相关函数。对模拟信号的粒度分析表明,这两种模拟信号产生的测量偏差分别为0.4nm和-0.6nm。     

Mechanical properties of carbon nanotube by molecular dynamics simulation

The mechanical properties of single-walled carbon nanotube (SWCNT) are computed and simulated by using molecular dynamics (MD) in this paper. From the MD simulation for an armchair SWCNT whose diameter is 1.2 nm and length is 4.7 nm, we get that its Young modulus is 3.62 TPa, and tensile strength is 9.6 GPa. It is shown that the Young modulus and tensile strength of armchair SWCNTs are 12 order higher than those of ordinary metal materials. Therefore we can draw a conclusion that carbon nanotubes (CNT) belong to a particular material with excellent mechanical properties.     

Granular contact dynamics with particle elasticity

A granular contact dynamics formulation for elastically deformable particles is detailed. The resulting scheme bears some similarity to traditional molecular dynamics schemes in that the consideration of a finite elastic contact stiffness implies the possibility for inter-particle penetration. However, in contrast to traditional molecular dynamics schemes, there are no algorithmic repercussions from operating with a large or, in the extreme case infinite, contact stiffness. Indeed, the algorithm used—a standard second-order cone programming solver—is independent of the particle scale model and is applicable to rigid as well as elastically deformable particles.     

Modeling particle shape-dependent dynamics in nanomedicine

One of the major challenges in nanomedicine is to improve nanoparticle cell selectivity and adhesion efficiency through designing functionalized nanoparticles of controlled sizes, shapes, and material compositions. Recent data on cylindrically shaped filomicelles are beginning to show that non-spherical particles remarkably improved the biological properties over spherical counterpart. Despite these exciting advances, non-spherical particles have not been widely used in nanomedicine applications due to the lack of fundamental understanding of shape effect on targeting efficiency. This paper intends to investigate the shape-dependent adhesion kinetics of non-spherical nanoparticles through computational modeling. The ligand-receptor binding kinetics is coupled with Brownian dynamics to study the dynamic delivery process of nanorods under various vascular flow conditions. The influences of nanoparticle shape, ligand density, and shear rate on adhesion probability are studied. Nanorods are observed to contact and adhere to the wall much easier than their spherical counterparts under the same configuration due to their tumbling motion. The binding probability of a nanorod under a shear rate of 8 s(-1) is found to be three times higher than that of a nanosphere with the same volume. The particle binding probability decreases with increased flow shear rate and channel height. The Brownian motion is found to largely enhance nanoparticle binding. Results from this study contribute to the fundamental understanding and knowledge on how particle shape affects the transport and targeting efficiency of nanocarriers, which will provide mechanistic insights on the design of shape-specific nanomedicine for targeted drug delivery applications.     

Gas dynamics modelling for particle accelerators

Design of an accelerator vacuum chamber requires an input from different scientific disciplines such as surface science, material science, gas dynamics, particle beam dynamics, and many others. Although vacuum scientists work on the boundary field between these disciplines, gas dynamics is the one that allows joining them to the vacuum science for particle accelerators. The vacuum requirements (usually UHV or XHV) in particle accelerators are defined by beam-gas interactions that should be negligible compared to other phenomena that limit the quality of the beam. At such low pressures the main source of gas in the vacuum chamber is a molecular desorption from materials used for the vacuum chamber and its components. The outgassing rates vary over a very wide range and depend on material, cleaning procedure, treatments, temperature, bombardment by particles and accumulated irradiation dose. The gas dynamics is used to design the research facilities to accurately measure and to study outgassing rates at different conditions. By applying these data to the accelerator vacuum design, one would have to consider that outgassing is often non-uniform and changes with time with different functions. The most time-efficient way of beam vacuum optimization is using a 1D diffusion model where all parameters are defined as a function of longitudinal coordinate (along the beam path). A full 3D modelling with TPMC codes provides much more accurate results, however, being time consuming work is not ideal for pumping and design optimization and is used for complex components and for finalized design.     

A combined method of molecular dynamics with micromechanics improved by moving the molecular dynamics region successively in the simulation of elastic--plastic crack propagation

Molecular dynamics is applicable only for a small region of simulation. To simulate a large region it is necessary to combine molecular dynamics with continuum mechanics. Previously we proposed a new model in which molecular dynamics was combined with micromechanics. A molecular dynamics model was applied to the crack tip region and a micromechanics model to the surrounding region. In that model, however, crack propagation simulation must be stopped when the crack tip reaches the boundary of the two regions. In this paper the previous model is improved by moving the molecular dynamics region successively with crack propagation. The improved model may be applied to simulate limitless crack propagation. In order to examine the validity of the improved model, we simulate α-iron. The calculation cost with the improved model is less than a tenth of that of the previous model although the results are equal to each other. The crack tip opening displacement calculated with this model is almost equal to the analytical solution derived by Rice. This revised version was published online in July 2006 with corrections to the Cover Date.