基于分子动力学与耗散粒子动力学串行耦合的面心立方金属粗粒化模型（英文）

通过全原子分子动力学(MD)与等温耗散粒子动力学(DPD)的串行耦合,提出了面心立方金属粗粒化模型的建立方法。该方法将一定数量的原子粗粒化为单个介观DPD粒子,假设DPD粒子间作用势的表达式为Sutton-Chen势函数形式,利用遗传算法,以MD和DPD计算的单晶金属常温(298K)等温线相一致为目标,确定了DPD粒子间作用势函数的参数。对单晶铜纳米棒的轴向拉伸开展MD和DPD对比模拟,发现在纳米棒弹性响应阶段,两者计算结果吻合较好,而屈服应力和屈服应变存在一定差距。建议在优化DPD势函数参数时,引入更多的材料力学响应信息,进一步提高介观DPD模型的准确性。     

耗散粒子动力学模拟方法的发展和应用

耗散粒子动力学(dissipative particle dynamics,DPD)模拟方法是一门新兴的介观尺度数值模拟技术,是研究复杂物系介观结构的一种重要手段,也是联系宏观尺度和微观尺度的重要模拟方法之一.首先介绍DPD模拟方法的提出和它的发展过程;接着从DPD的理论模型、数值积分方法、参数的选择以及模拟系统与真实系统之间的映射关系4个方面介绍DPD的方法体系;然后介绍DPD模拟方法在复杂流体中的应用情况,具体包括多相流的聚集、微相分离和液滴的变形、破碎以及微通道内的流动等;最后, 对此领域的发展方向进行了预测分析.      

纳米镍板裂纹扩展的分子动力学模拟和宏微观分析

建立了半无限弹性纳米镍板Ⅰ型裂纹扩展的二维分子动力学计算模型。采用镶嵌原子法描述原子间作用,模拟了纳观裂纹区在远场常应变率作用下变化直至起始扩展的过程。同时基于原子势函数和二维正三角形晶格常数计算材料弹性参数,进行连续介质力学断裂分析。分子动力学模拟和宏微观分析均得到裂纹起始扩展的临界时刻、裂尖应力场和原子平均能量。二者的结果比较表明本文的二维简化模型和模拟方法可以准确地描述Ⅰ型裂纹扩展的物理本质,基于原子势函数和晶格常数的连续介质力学分析也是一种可行的研究纳米材料断裂的方法。     

一种从离散模拟到连续介质弹性模拟的过渡方法

提出了一种从离散分子动力学模拟(MD)到连续介质弹性有限元计算分析(FEA)的过渡方法, 简称MD-FEA方法. 首先通过MD计算获得晶体材料原子的移动位置, 然后根据晶体结构的周期性特征构造连续介质假设下的有限单元变形模型, 进一步结合材料的力学行为本构关系获得应变和应力场. 为了检验MD-FEA方法的有效性, 将该方法应用于详细分析Al-Ni软硬组合两相材料纳米柱体的拉伸变形问题和基底材料为Al球形压头材料为金刚石的纳米压痕问题. 采用MD-FEA方法获得了上述两种问题的应力?应变场, 并将计算结果分别与传统MD方法中通过变形梯度计算的原子应变以及原子的位力应力进行了比较, 详细讨论了用MD-FEA方法计算的应力?应变场与传统MD原子应变和位力应力的区别, 并对MD-FEA方法的有效性及其相较于传统MD方法所具有的优势进行了探讨. 结论显示, MD-FEA方法与传统MD方法在应力?应变变化平缓的区域得到的结果接近, 但在变化剧烈的区域以及材料的表/界面区域, MD-FEA方法能够得到更加精确的结果. 同时, MD-FEA方法避免了传统MD方法中, 需要人为选取截断半径以及加权函数所导致的误差. 另外, 当应变较大时, MD-FEA方法计算的小应变与传统MD方法计算的格林应变存在一定差异, 因此, MD-FEA方法更适合应变较小的情形.      

FCC金属塑性屈服的尺度效应和应变率响应

对纳米尺度单晶铜的剪切变形进行了分子动力学（MD）模拟．模拟结果表明，单晶铜的剪切屈服应力随模型几何尺度的增大而降低，而随着应变率的增大而升高．基于位错形核理论，建立了一个修正的指数法则来描述面心立方（FCC）金属的尺度效应，该法则与较大尺度范围内（从纳米到毫米以上）的数值模拟结果以及实验数据都符合得比较好．另外，MD模拟中发现单晶铜存在一个临界应变率，当施加的应变率小于该值，剪切屈服应力几乎不随应变率变化而变化；当大于该值，剪切屈服应力会随着应变率的增加迅速升高．最后根据模拟的结果建立了单晶铜和单晶镍塑性屈服强度的应变率响应模型．     

含能单晶微纳米力学性能试验研究及数值表征

利用微纳米压痕实验测定β-HMX 单晶(010) 晶面和α-RDX 单晶(210) 晶面的力学性能参数和微观破坏特征,并利用数值拟合确定了含能单晶的部分本构参数. 通过微纳米压痕实验连续刚度法(CSM) 得到HMX 单晶和RDX 单晶的弹性模量和硬度,RDX 单晶的硬度和模量都大于HMX 单晶,其硬度值均表现出一定的尺寸效应. 利用原子力显微镜(AFM) 分析了HMX 单晶和RDX 单晶的微观破坏机理,裂纹随着载荷的增大生成并扩展,裂纹面产生方向为晶体的最易解理破坏方向. 利用ABAQUS 有限元软件进行了纳米压痕数值模拟,结合微纳米压痕实验加卸载曲线,选取了合适的含能单晶塑性损伤本构模型的损伤本构参数.      

预测结构性能退化的混合粒子滤波方法

由于载荷,环境以及材料内部因素的作用,结构的性能一般随时间而逐渐退化. 为了评估结构服役期间的状态,常采用随机变量模型来描述结构性能的退化规律. 即,采用含不确定性模型参数的物理模型来逼近结构响应特性. 利用同类型结构的先知数据集信息可确定模型参数的先验分布. 结合结构服役期间的检测信息和贝叶斯原理,对模型参数进行更新,从而提高物理模型的准确性. 本文提出一种混合粒子滤波方法(particle filter-differential evolution adaptive Metropolis,PF-DREAM)用于模型更新,即:在确定参数先验分布时,采用证据理论(Dempster-shafer theory, DST)初始化模型参数;结合差分进化自适应 Metropolis 算法(differential evolution adaptive Metropolis, DREAM)和粒子滤波(particle filter, PF)算法,来计算更新公式中的复杂的高维积分. 相比于传统的 PF 算法,混合 PF-DREAM 方法可以有效提高样本粒子的多样性,解决重采样算法中粒子多样性匮乏的问题,从而得到更加合理的物理模型. 为了证明该方法的有效性,将提出的方法分别应用于电池性能退化和裂纹扩展规律预测. 算例表明采用本文提出的模型参数确定方法,使得物理模型更加合理,性能预测更加准确. 用于更新的数据越多,模型参数的分散性越小. 本文方法应用于高维问题或隐式函数问题时,计算原理和步骤不发生改变,但函数评价次数和计算时间会随之增大.      

基于介观结构的饱和与非饱和多孔介质有效应力

基于描述含液颗粒材料介观结构的Voronoi 胞元模型和离散颗粒集合体与多孔连续体间的介-宏观均匀化过程, 定义饱和与非饱和多孔介质有效应力. 导出了计及孔隙液压引起之颗粒体积变形的饱和多孔介质广义有效应力. 用以定义广义有效应力的Biot 系数不仅依赖于颗粒材料的多孔连续体固体骨架及单个固体颗粒的体积模量(材料参数),同时与固体骨架当前平均广义有效应力及单个固体颗粒的体积应变(状态量) 有关. 提出了描述非饱和多孔介质中非混和固体颗粒、孔隙液体和气体等三相相互作用的具介观结构的Voronoi 胞元模型.具体考虑在低饱和度下双联(binary bond) 模式的摆动(pendular) 液桥系统介观结构. 导出了基于介观水力-力学模型的非饱和多孔介质的各向异性有效应力张量与有效压力张量. 考虑非饱和多孔介质Voronoi 胞元模型介观结构的各向同性情况,得到了与非饱和多孔连续体理论中唯象地假定的标量有效压力相同的有效压力形式.但本文定义的与确定非饱和多孔介质有效应力和有效压力相关联的Bishop 参数由基于三相介观水力-力学模型, 作为饱和度、孔隙度和介观结构参数的函数导出,而非唯象假定.      

预测结构性能退化的混合粒子滤波方法

由于载荷,环境以及材料内部因素的作用,结构的性能一般随时间而逐渐退化.为了评估结构服役期间的状态,常采用随机变量模型来描述结构性能的退化规律.即,采用含不确定性模型参数的物理模型来逼近结构响应特性.利用同类型结构的先知数据集信息可确定模型参数的先验分布.结合结构服役期间的检测信息和贝叶斯原理,对模型参数进行更新,从而提高物理模型的准确性.本文提出一种混合粒子滤波方法 (particle filterdifferential evolution adaptive Metropolis,PF-DREAM)用于模型更新,即:在确定参数先验分布时,采用证据理论(Dempster-shafer theory,DST)初始化模型参数;结合差分进化自适应Metropolis算法(differential evolution adaptive Metropolis,DREAM)和粒子滤波(particle filter,PF)算法,来计算更新公式中的复杂的高维积分.相比于传统的PF算法,混合PF-DREAM方法可以有效提高样本粒子的多样性,解决重采样算法中粒子多样性匮乏的问题,从而得到更加合理的物理模型.为了证明该方法的有效性,将提出的方法分别应用于电池性能退化和裂纹扩展规律预测.算例表明采用本文提出的模型参数确定方法,使得物理模型更加合理,性能预测更加准确.用于更新的数据越多,模型参数的分散性越小.本文方法应用于高维问题或隐式函数问题时,计算原理和步骤不发生改变,但函数评价次数和计算时间会随之增大.     

FCC铝纳米压痕的多尺度模拟

采用准连续介质方法模拟面心立方(FCC)铝单晶薄膜在纳米压痕下产生的变形过程.分别用四种不同的压头宽度,得出载荷-位移响应曲线和应变能变化曲线,发现压头宽度越大,晶体产生塑性变形的临界载荷越大;临界载荷的大小和采用能量理论预测的大小基本一致;模拟过程中,观察到位错成核现象,了解到载荷-位移响应曲线的突降是由位错成核现象所引起,四种情况中压头载荷的降幅大致相同;最后分析了模型在原子层次下的变形机理.     

A two‐component two‐phase dissipative particle dynamics model

Dissipative particle dynamics (DPD)‐based models for two‐phase flows are attractive for simulating fluid flow at the sub‐micron level. In this study, we extend a DPD‐based two‐phase model for a single‐component fluid to a two‐component fluid. The approach is similar to that employed in the DPD formulation for two immiscible liquids. Our approach allows us to control the density ratio of the liquid phase to the gas phase, which is represented independently by the two components, without changing the temperature of the liquid phase. To assess the accuracy of the model, we carry out simulations of Rayleigh–Taylor instability and compare the penetration rates of the spikes and bubbles formed during the simulations with prior results reported in the literature. We show that the results are in agreement with both experimental data and predictions from Youngs' model. We report these results for a broad range of Atwood numbers to illustrate the capability of the model. Copyright © 2008 John Wiley & Sons, Ltd.     

A new model for dissipative particle dynamics boundary condition of walls with different wettabilities

The implementation of solid-fluid boundary condition has been a major challenge for dissipative particle dynamics(DPD)method.Current implementations of boundary conditions usually try to approach a uniform density distribution and a velocity profile close to analytical solution.The density oscillations and slip velocity are intentionally eliminated,and different wall properties disappear in the same analytical solution.This paper develops a new wall model that combines image and frozen particles and a new strategy to emphasize different wall properties especially wettabilities.The strategy first studies the realistic wall-fluid system by molecular dynamics(MD)simulation depending on physical parameters.Then,a DPD simulation is used to match the density and velocity profiles with the new wall model.The obtained DPD parameters can simulate the systems with the same wall and fluid materials.With this method,a simulation of the Poiseuille flow of liquid argon with copper walls is presented.Other walls with super-hydrophilic,hydrophilic,and hydrophobic wettabilities are also simulated.The limitations of the analytical solution and the effect of the wall-fluid interaction are discussed.The results show that the method suggested in this paper can simulate the mesoscale behavior of the microchannel flow related to realistic systems.     

Dissipative particle dynamics for complex geometries using non‐orthogonal transformation

Dissipative particle dynamics (DPD) was applied to fluid flow in irregular geometries using non‐orthogonal transformation, where an irregular domain is transformed into a simple rectangular domain. Transformation for position and velocity was used to relate the physical and computational domains. This approach was described by simulating fluid flow inside a two‐dimensional convergent–divergent nozzle. The nozzle geometry is controlled by the contraction ratio (CR) in the middle of the channel. The range of Reynolds number and CR, in this paper, was Re = 10hbox??200 and CR = 0.8 and 0.6, respectively. The DPD results were validated against in‐house computational fluid dynamic (CFD) finite volume code based on the stream function vorticity approach. The results revealed an excellent agreement between DPD and CFD. The maximum deviation between the DPD and CFD results was within 2%. Local and average coefficients of friction was calculated and it compared well with the CFD results. Copyright © 2011 John Wiley & Sons, Ltd.     

Discussions on the correspondence of dissipative particle dynamics and Langevin dynamics at small scales

We investigate the behavior of dissipative particle dynamics(DPD) within different scaling regimes by numerical simulations. The paper extends earlier analytical findings of Ripoll, M., Ernst, M. H., and Espa?nol, P.(Large scale and mesoscopic hydrodynamics for dissipative particle dynamics. Journal of Chemical Physics, 115(15),7271–7281(2001)) by evaluation of numerical data for the particle and collective scaling regimes and the four different subregimes. DPD simulations are performed for a range of dynamic overlapping parameters. Based on analyses of the current auto-correlation functions(CACFs), we demonstrate that within the particle regime at scales smaller than its force cut-off radius, DPD follows Langevin dynamics. For the collective regime,we show that the small-scale behavior of DPD differs from Langevin dynamics. For the wavenumber-dependent effective shear viscosity, universal scaling regimes are observed in the microscopic and mesoscopic wavenumber ranges over the considered range of dynamic overlapping parameters.     

Multiscale coupling of molecular dynamics and peridynamics

We propose a multiscale computational model to couple molecular dynamics and peridynamics. The multiscale coupling model is based on a previously developed multiscale micromorphic molecular dynamics (MMMD) theory, which has three dynamics equations at three different scales, namely, microscale, mesoscale, and macroscale. In the proposed multiscale coupling approach, we divide the simulation domain into atomistic region and macroscale region. Molecular dynamics is used to simulate atom motions in atomistic region, and peridynamics is used to simulate macroscale material point motions in macroscale region, and both methods are nonlocal particle methods. A transition zone is introduced as a messenger to pass the information between the two regions or scales. We employ the “supercell” developed in the MMMD theory as the transition element, which is named as the adaptive multiscale element due to its ability of passing information from different scales, because the adaptive multiscale element can realize both top-down and bottom-up communications. We introduce the Cauchy–Born rule based stress evaluation into state-based peridynamics formulation to formulate atomistic-enriched constitutive relations. To mitigate the issue of wave reflection on the interface, a filter is constructed by switching on and off the MMMD dynamic equations at different scales. Benchmark tests of one-dimensional (1-D) and two-dimensional (2-D) wave propagations from atomistic region to macro region are presented. The mechanical wave can transit through the interface smoothly without spurious wave deflections, and the filtering process is proven to be efficient.     

Molecular dynamics study of solute strengthening in Al/Mg alloys

The strengthening of Al by Mg solute atoms is investigated using molecular dynamics (MD) studies of single dislocations moving through a field of randomly placed solutes. The MD method permits explicit treatment of “core” effects, dislocation pinning and deceleration, and dislocation unpinning by thermal activation, all under an applied load. Choice of an appropriate MD simulation cell size is assessed using analytic concepts developed by Labusch. The interaction energy of a single Mg atom with straight edge and screw dislocations is computed and compared with continuum models. Using the single Mg energies, a one-dimensional energy landscape for the motion of a straight edge dislocation through a random field of Mg solutes is computed. The minima in this landscape match well with those found in the MD simulations at zero temperature. The stress to unpin a straight edge dislocation trapped in a local energy minimum generated by the solutes is then predicted semi-analytically using the energy landscape, and good agreement is obtained with the MD results. At temperatures of 300 and 500 K, the thermally activated rate of unpinning vs. stress and temperature is calculated semi-analytically, and agreement with the full MD results is again obtained with the fitting of a single attempt frequency in a transition state model. The agreement of the semi-analytical models provides a basis for calculating yield stress vs. strain rate and temperature, resulting from statistical pinning, for the case of non-interacting dislocations on a single slip system, and for extending the analysis to study dynamic strain aging effects resulting from diffusion of Mg atoms around a pinned dislocation.     

Kinetic theory molecular dynamics; numerical considerations

Typical numerical simulations of dense plasmas are limited by either an inability to treat the dynamical quantum evolution of the electrons or a difficulty with strongly-coupled ions. Yet these different physics problems are individually well-treated by particular approximations. Kinetic theory molecular dynamics (KTMD) is a hybrid approach that treats electrons via kinetic theory (KT) and ions with molecular dynamics (MD). We present a derivation suitable for classical plasmas and specialize to the Vlasov or mean-field case. In addition, we consider the limit of adiabatic electron dynamics, where the problem reduces to the Poisson–Boltzmann (PB) equations coupled to MD. An exploration of practical ways to implement KTMD within an existing MD framework. The initial goal is to develop computationally efficient solutions of the PB problem, suitable for large-scale PB or Thomas-Fermi MD simulations.