柔性微粒介电泳分离过程的多尺度模拟

介电泳分离是一种高效的微细颗粒分离技术,利用非均匀电场极化并操纵分离微流道中的颗粒. 柔性微粒在介电泳分离过程中同时受多种物理场、多相流和微粒变形等复杂因素的影响,仅用单一的计算方法对其进行模拟存在一定的难度,本文采用有限单元——格子玻尔兹曼耦合计算的方法处理这一难题.介观尺度的格子玻尔兹曼方法将流体看成由大量微小粒子组成,在离散格子上求解玻尔兹曼输运方程,易于处理多相流及大变形问题,特别适合模拟柔性颗粒在介电泳分离过程中的变形情况.另一方面,介电泳分离过程的模拟需求解流体、电场和微粒运动方程,计算量相当庞大,通过有限单元法求解介电泳力,提高计算效率.利用这种多尺度耦合计算方法,对一款现有的介电泳芯片分离过程进行了模拟.分析了微粒在电场作用下产生的介电泳力,揭示了介电泳力与电场变化率等因素之间的关系.对微粒运动轨迹及其变形的情况进行了研究,发现微粒的变形主要与流体剪切作用有关.这种多尺度耦合计算方法,为复杂微流体的计算提供了一种有效的解决方案.      

柔性微粒介电泳分离过程的多尺度模拟

介电泳分离是一种高效的微细颗粒分离技术,利用非均匀电场极化并操纵分离微流道中的颗粒.柔性微粒在介电泳分离过程中同时受多种物理场、多相流和微粒变形等复杂因素的影响,仅用单一的计算方法对其进行模拟存在一定的难度,本文采用有限单元-格子玻尔兹曼耦合计算的方法处理这一难题.介观尺度的格子玻尔兹曼方法将流体看成由大量微小粒子组成,在离散格子上求解玻尔兹曼输运方程,易于处理多相流及大变形问题,特别适合模拟柔性颗粒在介电泳分离过程中的变形情况.另一方面,介电泳分离过程的模拟需求解流体、电场和微粒运动方程,计算量相当庞大,通过有限单元法求解介电泳力,可提高计算效率.利用这种多尺度耦合计算方法,对一款现有的介电泳芯片分离过程进行了模拟.分析了微粒在电场作用下产生的介电泳力,揭示了介电泳力与电场变化率等因素之间的关系.对微粒运动轨迹及其变形的情况进行了研究,发现微粒的变形主要与流体剪切作用有关.这种多尺度耦合计算方法,为复杂微流体的计算提供了一种有效的解决方案.     

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

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(298 K)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。     

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。     

微纳米尺度下材料性能多尺度模拟方法进展

微纳米材料的力学行为正日益引起研究者的关注.微纳米材料的性能取决于从微观、细观到宏观多个空间、时间尺度上不同物理过程非线性耦合演化的结果,发展相应的多尺度数值模拟方法已成为该领域研究工作的一个热点.本文对微纳米材料模拟中比较典型的几种协同多空间尺度和协同多时间尺度方法进行了介绍,着重介绍这些方法的的基本思想、应用情况, 以及各自的优缺点,并对微纳米材料多尺度方法的发展趋势进行总结和评述.      

基于渐进均匀化的平纹编织复合材料低速冲击多尺度方法

针对平纹编织复合材料低速冲击响应和损伤问题,提出了一种多尺度分析方法. 首先, 建立微观尺度单胞模型,引入周期性边界条件,采用最大主应力失效准则和直接刚度退化模型表征纤维丝和基体的损伤起始与演化,预测了纤维束的弹性性能和强度性能. 其次,将这些性能参数代入介观尺度单胞模型,基于Hashin和Hou的混合失效准则以及连续介质损伤模型对介观尺度单胞进行6种边界条件下的渐进损伤模拟.然后采用渐进均匀化方法,以介观尺度单胞为媒介预测了0$^\circ$和90$^\circ$子胞的性能参数,并建立平纹编织复合材料的子胞模型,进而扩展成为材料的宏观尺度低速冲击模型. 在此基础上,研究了平纹编织复合材料低速冲击下的力学响应与损伤特征.结果表明:宏观冲击仿真和试验吻合较好, 验证了多尺度方法的正确性;最大接触力、材料吸能和分层面积均随冲击能量的增大而增大,分层损伤轮廓逐渐从椭圆形向圆形转化;基体拉伸和压缩损伤的长轴方向分别与子胞材料主方向正交和一致,损伤面积前者远大于后者.      

气体动理学格式与多尺度流动模拟

介绍了气体动理学格式(GKS)的基本构造原理及其在两种典型多尺度流动模拟中的应用。GKS利用介观BGK方程的跨尺度演化解来构造网格界面上的数值通量,从而发展出能随计算网格尺度变化自动切换物理模型的多尺度方法。对湍流这种宏观多尺度流动,发展了高精度GKS方法并成功用于低雷诺数湍流的直接数值模拟;为实现对高雷诺数湍流的高效精细模拟,基于拓展BGK方程和已有的RANS,LES模型建立了新型多尺度模拟框架。对跨流域稀薄流动,发展了适合大规模并行的三维统一气体动理学格式(UGKS),并建立了适合轴对称稀薄流动的UGKS。研究表明,GKS在多尺度流动高效模拟中的优异性能,具有很好的发展前景。     

多场耦合非热平衡低温等离子体与微纳米结构材料的相互作用

低温等离子体是制备微纳米材料和调控其结构特性的最重要方法之一,其中材料结构及特性的改变是等离子体电磁场、热场、化学场等多场耦合综合作用的结果.本文系统而简要地回顾了如下主要内容:电源的频率及其调制、施加方式对等离子体放电特性与稳定性的影响;大气压等离子体物理化学反应动力学;等离子体场对微纳米颗粒的聚集态结构与运动的调控、以及对沉积薄膜微纳米结构的影响.总结并得出如下主要结论:放电频率、脉冲调制功率、容性或者感性耦合方式、单体种类、基片温度等对等离子体活性粒子成分与特性具有主要影响,在kHz～MHz范围可以实现稳定放电和微纳米颗粒制备和薄膜沉积;微纳米颗粒/颗粒膜结构形貌随时间和空间而发生动态变化;低温等离子体多场调制可以快速实现微纳米颗粒的结晶,并调控微纳米颗粒的成分、尺度、带隙、晶型、晶面比例及其形貌特征;引入微颗粒可以在鞘层位置悬浮形成规则的二维等离子体晶格与无序的等离子体非晶,在介观尺度研究复杂系统的结构与动理学过程.     

微/纳尺度接触问题计算方法研究进展

接触问题广泛存在于现实生活的众多领域,近来随着微/纳米技术的不断发展,接触力学在基础理论和研究方法上面临许多新的挑战.本文在摩擦学的范畴内,对近年发展的若干求解微/纳尺度接触问题的计算方法及理论进行了综述.按发展先后及所解决问题的尺度范围划分,主要有3类评估微/纳尺度接触性能的计算方法:(1)连续介质力学方法;(2)分子动力学模拟; (3)多尺度方法.介绍了这3类计算方法的典型理论和主要数学描述,给出了这些方法对解决若干微/纳观接触问题如黏着效应、粗糙表面描述、表面摩擦及润滑、表面热效应、生物接触等的主要应用.最后, 探讨了微/纳尺度接触问题计算方法可能的发展方向及应用领域.      

密集颗粒物质的介观结构

密集颗粒物质由大量颗粒组成的多体相互作用体系,在一定条件下,颗粒互相连接,形成相对稳定的介观尺度结构,其几何和动力学性质较大程度上决定了颗粒体系的宏观物理和力学性质,因此开展颗粒的介观结构研究具有重要的理论价值,是科学的前沿之一.自然界的堆石坝、堰塞体和碎屑流,以及工程中的高温气冷堆堆芯颗粒流和先进核裂变能系统(ADS嬗变)的颗粒散裂靶等都是典型的颗粒体系,研究颗粒体系宏观力学性质是灾害预测和调控技术的关键.本文首先介绍颗粒接触力理论和简化模型的研究进展,接着介绍介观尺度结构分析方法与测量技术,颗粒体系Jamming转变、软点和颗粒微位移测量技术等,最后列举了几个关键的科学问题.颗粒介质中很多基本力学问题的解决需要借鉴物理和数学等学科的最新成果,建立新的概念和范式,从新的角度、思路、理念去认识颗粒介质的基本问题.同时,颗粒介质的基础研究还要紧密结合工程应用领域的大量相关的核心技术,与工程领域专家共同合作,使得颗粒介质的研究有的放矢,更具生命力.     

Numerical simulation of pore-scale flow in chemical flooding process

Chemical flooding is one of the effective technologies to increase oil recovery of petroleum reservoirs after water flooding. Above the scale of representative elementary volume (REV), phenomenological modeling and numerical simulations of chemical flooding have been reported in literatures, but the studies alike are rarely conducted at the pore-scale, at which the effects of physicochemical hydrodynamics are hardly resolved either by experimental observations or by traditional continuum-based simulations. In this paper, dissipative particle dynamics (DPD), one of mesoscopic fluid particle methods, is introduced to simulate the pore-scale flow in chemical flooding processes. The theoretical background, mathematical formulation and numerical approach of DPD are presented. The plane Poiseuille flow is used to illustrate the accuracy of the DPD simulation, and then the processes of polymer flooding through an oil-wet throat and a water-wet throat are studies, respectively. The selected parameters of those simulations are given in details. These preliminary results show the potential of this novel method for modeling the physicochemical hydrodynamics at the pore scale in the area of chemical enhanced oil recovery.     

薄板弯曲问题的复合傅里叶级数方法

解析方法与数值方法有效融合是提高计算效能的重要途径．提出薄板弯曲问题的复合傅里叶级数方法．它以解析方法为融合基体，数值方法为融合增强相，是一种新的融合模式．在这种新的融合模式中，傅里叶级数解析解作为变形场的连续表现形式，摆脱了载荷形式和边界条件的强烈依赖性，表现出良好的收敛性态．     

基于孔隙弹性的水力压裂耦合方法与压裂状态参数数值研究

本文系统地阐述基于多孔介质渗流-损伤耦合原理,进行水力压裂FEM的数值实现方法。基本架构为：(1)引入孔隙流体压力膨胀系数将孔隙流体压力与应力场进行耦合;(2)基于损伤局部化模型,提出裂缝张开度表达式; (3)提出水力压裂引起的多孔介质水-力学属性的各向异性表达式; (4)提出全流量加载的耦合分析方案。最后作为实例,模拟三维地层水压裂缝扩展形态,通过比较模型的数值解和经典理论解,验证该方法的正确性。     

Dissipative particle dynamics simulation of flow through periodic arrays of circular micropillar

Flow through arrays of micropillar embedded inside microfluidic chip systems is important for various microfluidic devices. It is critical to accurately predict the mass flow rate through pillar arrays based on the pillar design. This work presents a dissipative particle dynamics (DPD) model to simulate a problem of flow across periodic arrays of circular micropillar and investigates the permeability of two types of micropillar arrays. The flow fields including horizontal and vertical velocity fields, the number density field, and the streamline of the flow are analyzed. The predicted solid volumes by the presented DPD simulation of both types of arrays are quite close to the actual counterparts. These quantitative agreements show usefulness and effectiveness of the DPD model in simulating arrays of micropillar. By comparing two types of micropillar arrangement patterns, we find that the arrangement pattern of micropillar does not have significant influence on the permeability of the array.     

On an extension of Dissipative Particle Dynamics for viscoelastic flow modelling

This paper attempts to provide a theoretical basis for the use of Dissipative Particle Dynamics (DPD) in the area of viscoelastic flow modelling. To generate elasticity in the DPD base fluid, an extension of the DPD simulation model is proposed. The extension consists of assigning to each DPD particle a polymer strand end-to-end vector. The standard DPD evolution and interaction rules are likewise extended. By aid of kinetic theory, it is shown that the ensuing fluid dynamics is equivalent to the Navier-Stokes equation supplemented with a polymeric stress contribution. For specific choices of the evolution and interaction rules for the end-to-end vector the polymeric stress contribution can be put into correspondence with standard models, such as the Hookean dumbbell model.     

EXPLICIT SOLUTION FOR G-BAND MODE FREQUENCY OF SINGLE-WALLED CARBON NANOTUBES

G-band mode is one of the most important Raman modes of single-walled carbon nanotubes （SWCNTs）. The vibrational frequency of the mode can be used to characterize SWC- NTs. However, analytical expression that can link the frequency to the geometrical parameters of a SWCNT is to date not reported. Based on a molecular mechanics model, the analytical solution is obtained for G-band mode frequency of SWCNTs. The result calculated from the present solutions is in good agreement with the existing experimental and numerical data.     

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 simulation of wettability alternation phenomena in the chemical flooding process

Wettability alternation phenomena is considered one of the most important enhanced oil recovery （EOR） mechanisms in the chemical flooding process and induced by the adsorption of surfactant on the rock surface. These phenomena are studied by a mesoscopic method named as dissipative particle dynamics （DPD）. Both the alteration phenomena of water-wet to oil-wet and that of oil-wet to water-wet are simulated based on reasonable definition of interaction parameters between beads. The wetting hysteresis phenomenon and the process of oil-drops detachment from rock surfaces with different wettability are simulated by adding long-range external forces on the fluid particles. The simulation results show that, the oil drop is liable to spread on the oil-wetting surface and move in the form of liquid film flow, whereas it is likely to move as a whole on the waterwetting surface. There are the same phenomena occuring in wettability-alternated cases. The results also show that DPD method provides a feasible approach to the problems of seepage flow with physicochemical phenomena and can be used to study the mechanism of EOR of chemical flooding.     

Expectations for computational fluid dynamics

This article presents a sampling of the author's expectations for the field of computational fluid dynamics (CFD) in the areas of research, development and application. The primary focus of the discussion herein is related to the non-linear transonic flow regime, and more specifically, for calculations about commercial transport aircraft. However, many of these topics are pertinent to all flow field regimes and aircraft designs. The underlying goal is to enable the automation of multi-disciplinary design processes, which utilize state-of-the-art numerical simulation methods. These include issues pertaining to accuracy, robustness, efficiency, ease-of-use, uncertainty requirements and other challenges.