介观尺度通道内多相流动的耗散粒子动力学模拟

采用四次方光滑函数构造了包含远程吸引近距排斥的保守力势函数, 应用该势函数, 采用耗散粒子动力学方法, 对十字型微通道内的多相流动进行了计算. 计算结果表明, 该势函数能有效模拟十字型微通道内的流动过程及模式. 关键词： 多相流 耗散粒子动力学 保守力势函数     

带自由面流体的多体耗散粒子动力学模拟

利用多体耗散粒子动力学(MDPD)方法对介观尺度下液滴动力学进行了模拟分析,探讨了MDPD系统中液气共存界面的形成,并对表面张力进行了模拟研究,研究结果表明,MDPD方法形成的液气共存界面满足Laplace定律,通过改变不同的粒子间保守力作用参数,获得了液滴在固体壁面上不同的接触角,并研究了保守力作用参数与接触角之间的变化规律,进一步模拟了液滴在复杂微通道内的流动,研究结果有助于解释带自由面流体在粗糙表面上的运动行为。     

带凹槽的微通道中液滴运动数值模拟

运用改进的耗散粒子动力学方法模拟了液滴在由凹槽所构成的粗糙表面微通道内的运动行为.改进的耗散粒子动力学方法采用新近提出的一种短程排斥、长程吸引相互作用势能函数,从而可以模拟带有自由面的流体,如液滴等.模拟了新势能函数下液滴与固体壁面的静态接触角,并用2次多项式拟合了"接触角-a_wf/a_f"变化曲线.研究了液滴在带凹槽的微通道中运动时,微通道壁面浸润性、外场力、液滴温度对液滴流动特性的影响.研究表明壁面浸润性和外场力对液滴流动特性的影响较大,液滴温度对液滴流动特性的影响较小.研究结果对运用耗散粒子动力学方法模拟并分析微流体在复杂微通道的流动有一定的参考价值.     

简单剪切流条件下液滴破碎和碰撞模拟

利用耗散粒子动力学(DPD)对简单剪切流条件下液滴的破碎和碰撞分离过程进行了模拟.液滴由多颗简单的DPD粒子构成,液滴与周围流体的不互溶性由提高它们之间的保守力系数获得.通道的上下壁面沿着相反方向运动从而使流体产生简单剪切流动.计算结果表明,在简单剪切流条件下,当界面张力数超过临界界面张力数后,液滴不稳定;液滴将被拉长并破碎成数个较小的稳定的液滴.当两个液滴相互碰撞并分离的现象发生时,两个液滴的质心在速度梯度方向上的距离与整个碰撞过程相关,碰撞之后的δz值比碰撞前的δz大.     

耗散粒子动力学处理复杂固体壁面的一种有效方法

耗散粒子动力学(dissipative particle dynamics,DPD)作为一种介观尺度拉格朗日型粒子方法,已经成功地应用于微纳米流动和生化科技的研究中.复杂固体壁面的处理和壁面边界条件的实施一直是DPD方法发展及应用的一个障碍.提出了处理复杂固体壁面的一种新的方法.复杂固体区域通过冻结随机分布并且达到平衡状态的DPD粒子代表;所冻结的DPD粒子位于临近流动区域的一个截距内;在靠近固体壁面的流动区域中设置流动反弹层,当流动DPD粒子进入此流动层后反弹回流动区域.应用这种固体壁面处理方法对简单流动区域的Poiseuille流动和复杂多孔介质内的流动进行了分析.研究表明,这种新的固体壁面处理方法能够有效模拟复杂固体区域,准确实施壁面边界条件.     

有结构壁面上液滴运动特征的耗散粒子动力学模拟

本文采用耗散粒子动力学方法, 研究了恒定外力驱动下液滴在有结构壁面上的运动过程. 通过研究液滴在通过壁面结构时前缘接触点和前进角的变化, 分析了液滴的运动特征. 研究结果表明, 在不同润湿性或不同外力驱动下, 存在使液滴运动最快的“最优”壁面结构, 并对其机理进行了讨论. 本文还探讨了壁面润湿性、热涨落以及外力对液滴运动状态的影响. 关键词： 微流体 有结构壁面 润湿性 耗散粒子动力学(DPD)     

耗散粒子动力学中施加无滑移边界条件的新方法

在耗散粒子动力学(DPD)中施加无滑移边界条件是较困难的,本文提出了一种新的处理方法来实现无滑移边界条件.通过选取合适的壁面与流体粒子之间的保守力系数可以控制近壁面区的粒子数,从而可以使密度波动降低至极小值,实现无滑移边界条件.通过该方法模拟泊肃叶流动求得的流体性质与通过使用Lees-Edwards边界条件模拟剪切流动所求得的流体性质一致,证明了该方法的可靠性.     

介观尺度流体绕流球体的耗散粒子动力学模拟

采用耗散粒子动力学(dissipative particle dynamics, DPD)方法, 对两平行平板间流体绕流三维球体进行了计算. 球体和平行平板由达到平衡状态的冻结DPD粒子组成, 流体在不同无量纲外力驱动下流动, 球体受力由组成球体的所有冻结DPD粒子求和得到. 流动达到充分发展后, 输出球体在流动方向的受力, 并计算球体的阻力系数, 与文献中的关联式进行了对比. 结果表明, 在Re≤qslant 100的范围内, DPD方法能较准确地计算出阻力系数, 在较大雷诺数时, 由于流     

介观尺度流体绕流球体的耗散粒子动力学模拟

采用耗散粒子动力学(dissipative particle dynamics, DPD)方法, 对两平行平板间流体绕流三维球体进行了计算. 球体和平行平板由达到平衡状态的冻结DPD粒子组成, 流体在不同无量纲外力驱动下流动, 球体受力由组成球体的所有冻结DPD粒子求和得到. 流动达到充分发展后, 输出球体在流动方向的受力, 并计算球体的阻力系数, 与文献中的关联式进行了对比. 结果表明, 在Re≤qslant 100的范围内, DPD方法能较准确地计算出阻力系数, 在较大雷诺数时, 由于流体的压缩性导致计算结果出现差异.     

适用复杂几何壁面的耗散粒子动力学边界条件

耗散粒子动力学(DPD)是一种针对介观流体的高效的粒子模拟方法,经过二十多年发展已经在诸如聚合物、红细胞、液滴浸润性等方面有了很多研究应用.但是因为其边界处理手段的不完善,耗散粒子动力学模拟仍局限于相对简单的几何边界问题中.本文提出一种能自适应各种复杂几何边界的处理方法,并能同时满足三大边界要求:流体粒子不穿透壁面、边界处速度无滑移、边界处密度和温度波动小.具体地,通过给每个壁面粒子赋予一个新的矢量属性—局部壁面法向量,该属性通过加权计算周围壁面粒子的位置得到;然后通过定义周围固体占比概念,仅提取固体壁面的表层粒子参与模拟计算,减少了模拟中无效的粒子;最后在运行中,实时计算每个流体粒子周围固体粒子占比,判断是否进入固体壁面内,如果进入则修正速度和位置.我们将这种方法应用于Poiseuille流动,验证了该方法符合各项要求,随后还在复杂血管网络和结构化固体壁面上展示了该边界处理方法的应用.这种方法使得DPD模拟不再局限于简单函数描述的壁面曲线,而是可以直接从各种设计图纸和实验扫描影像中提取壁面,极大地拓展了DPD的应用范围.     

液气共存的耗散粒子动力学模拟

传统的耗散粒子动力学方法(DPD)由于采用了纯排斥的守恒力相互作用,从而不能适应液气共存或者带有自由面流体的模拟.这里研究了DPD方法中新近提出的一种短程排斥、长程吸引相互作用,探索了这种改进势能对于DPD方法模拟液气共存的能力.模拟了这种新势能所形成的液气过渡界面,计算了过渡界面区的应力分布,发现应力分布与多体DPD方法所得结果一致.进一步对表面张力进行了研究,验证了这种势能所形成的界面满足Laplace定律,而通过理论公式与Laplace定律分别所得到的表面张力也彼此相符。     

Modulated phases and slow dynamics in attractive colloids

A system with a short-range attraction and a competing long-range screened repulsion is studied by using the self-consistent Hartree approximation and a replica approach. It is shown that by varying the parameters of the repulsive potential and the temperature yields a phase coexistence, a lamellar and a glassy phase. These results, which are confirmed by molecular dynamic simulations on a system of particles interacting via a DLVO potential, provide novel insights in the role of modulated phases in the slow dynamics of charged colloids in polymeric solutions.     

Dependence of thermodynamic properties of model systems on some dissipative particle dynamics parameters

The influence of systematic perturbation of input interaction parameters on thermodynamic equilibrium properties is studied employing dissipative particle dynamics (DPD) simulations. The values of both the excess pressure and the surface tension are found to be very sensitive to the values of the soft repulsion parameter between unlike DPD particles for high values of the coarse-graining level (number of water molecules per DPD particle). For the case in which a molecular surfactant is present at the interface we have determined the dependence of these properties on the values of the parameters that characterize the bonding force between polymer beads. No significant differences were found between linear and branched surfactants.     

Interactions between bright solitons in different species of Bose—Einstein condensates

The dynamics of a bright-bright vector soliton in a cigar-shaped Bose-Einstein condensate trapping in a harmonic potential is studied.The interaction between bright solitons in different species with small separation is derived.Unlike the interaction between solitons of the same species,it is independent of the phase difference between solitons.It may be of attraction or repulsion.In the former case,each soliton will oscillate about and pass through each other around the mass-center of the system,which will also oscillate harmonically due to the harmonic trapping potential.     

Modification of short-range repulsive interactions in ReaxFF reactive force field for Fe-Ni-Al alloy

The short-range repulsive interactions of any force field must be modified to be applicable for high energy atomic collisions because of extremely far from equilibrium state when used in molecular dynamics (MD) simulations. In this work, the short-range repulsive interaction of a reactive force field (ReaxFF), describing Fe-Ni-Al alloy system, is well modified by adding a tabulated function form based on Ziegler-Biersack-Littmark (ZBL) potential. The modified interaction covers three ranges, including short range, smooth range, and primordial range. The short range is totally predominated by ZBL potential. The primordial range means the interactions in this range is the as-is ReaxFF with no changes. The smooth range links the short-range ZBL and primordial-range ReaxFF potentials with a taper function. Both energies and forces are guaranteed to be continuous, and qualified to the consistent requirement in LAMMPS. This modified force field is applicable for simulations of energetic particle bombardments and reproducing point defects' booming and recombination effectively.     

Application of the dissipative particle dynamics method to magnetic colloidal dispersions

The validity of the application of the dissipative particle dynamics (DPD) method to ferromagnetic colloidal dispersions has been investigated by conducting DPD simulations for a two–dimensional system. First, the interaction between dissipative and magnetic particles has been idealized as some model potentials, and DPD simulations have been carried out using such model potentials for a two magnetic particle system. In these simulations, attention has been focused on the collision time for the two particles approaching each other and touching from an initially separated position, and such collision time has been evaluated for various cases of mass and diameter of dissipative particles and model parameters, which are included in defining the equation of motion of dissipative particles. Next, a multi–particle system of magnetic particles has been treated, and particle aggregates have been evaluated, together with the pair correlation function along an applied magnetic field direction. Such characteristics of aggregate structures have been compared with the results of Monte Carlo and Brownian dynamics simulations in order to clarify the validity of the application of the DPD method to particle dispersion systems. The present simulation results have clearly shown that DPD simulations with the model interaction potential presented here give rise to physically reasonable aggregate structures under circumstances of strong magnetic particle–particle interactions as well as a strong external magnetic field, since these aggregate structures are in good agreement with those of Monte Carlo and Brownian dynamics simulations.     

Influence of surface affinity of planar walls on effective interaction between the wall and colloids

Using density functional theory, we investigate the effective interaction between a big colloid immersed in a sea of small colloids and a wall which has different affinity to the small colloids. Steele 10-4-3 potential is introduced to mimic both short-range repulsive and long-range attractive interactions between the wall and the small colloids. It is found that the surface affinity of the wall has a significant influence on the effective interaction. In the short-range repulsive case, the repulsion greatly enhances the big colloid-wall effective attraction, which sensitively depends on the concentration of small colloids, and is not sensitive to the repulsive strength. In the long-range attractive case, both the concentration of small colloids and the attractive strength have great effect on the effective interaction, and with an increase of the attractive strength, a strong repulsion may be induced when the big colloid is close to the wall. In low density limit of small colloids, the present results agree well with those of the Asakura and Oosawa(AO) approximation.     

Lattice dynamics of molybdenum and tungsten

Summary The lattice dynamics of molybdenum and tungsten has been re-examined within the framework of the transition metal model potential by incorporating the local-field correction to the dynamical matrix for phonon dispersion relation. It is observed that the local-field correction can be represented by an attractive short-range potential which tends to cancel or ?screen? the Born-Mayer repulsion. The numerical calculations for molybdenum and tungsten show that the local-field correction plays a significant role and leads to a better agreement between the theoretically computed phonon dispersion curves and the experimental data.