Study of Friction between Liquid Crystals and Crystalline Surfaces by Molecular Dynamic Simulations

The lubrication characteristics of liquid crystal (LC) molecules sheared between two crystalline surfaces obtained from molecular dynamics (MD) simulations are reported in this article. We consider a coarse-grained rigid bead-necklace model of the LC molecules confined between two atomic surfaces subject to different shearing velocities. A systematic study shows that the slip length of LC lubrication changes significantly as a function of the LC-surface interaction energy, which can be well described though a theoretical curve. The slip length increases as shear rate increases at high LC-surface interaction energy. However, this trend can not be observed for low interaction energy. The orientation of the LC molecules near the surface is found to be guided by the atomics surfaces. The influence of temperature on the lubrication characteristics is also discussed in this article.     

Evaluating the effects of loading parameters on single-crystal slip in tantalum using molecular mechanics

This study is aimed at developing a physics-based crystal plasticity finite element model for body-centred cubic (BCC) metals, through the introduction of atomic-level deformation information from molecular dynamics (MD) investigations of dislocation motion at the onset of plastic flow. In this study, three critical variables governing crystal plasticity mediated by dislocation motion are considered. MD simulations are first performed across a range of finite temperatures up to 600K to quantify the temperature dependence of critical stress required for slip initiation. An important feature of slip in BCC metals is that it is not solely dependent on the Schmid law measure of resolved shear stress, commonly employed in crystal plasticity models. The configuration of a screw dislocation and its subsequent motion is studied under different load orientations to quantify these non-Schmid effects. Finally, the influence of strain rates on thermal activation is studied by inducing higher stresses during activation at higher applied strain rates. Functional dependence of the critical resolved shear stress on temperature, loading orientation and strain rate is determined from the MD simulation results. The functional forms are derived from the thermal activation mechanisms that govern the plastic behaviour and quantification of relevant deformation variables. The resulting physics-based rate-dependent crystal plasticity model is implemented in a crystal plasticity finite element code. Uniaxial simulations reveal orientation-dependent tension–compression asymmetry of yield that more accurately represents single-crystal experimental results than standard models.     

高压下液态硝基甲烷的分子动力学模拟

 对高压下液态硝基甲烷的性质进行经典和基于第一性原理计算的Car-Parrinello分子动力学（CPMD）模拟。利用经典势的分子动力学（MD）模拟研究了高压压缩状态下液态硝基甲烷的结构和热力学性质,得到了高达14.2 GPa压力下的理论Hugoniot数据。对于一些热力学函数,如总能和粒子速度,经典势模拟给出了很好的总趋势,基本特征和实验观测一致。但是在给定的密度下,经典模拟预言的Hugoniot压力偏高。在几个选定的密度下,进行了CPMD模拟,得到了二体相关函数、速度自相关函数、振动光谱和其它的热力学性质,并与经典模拟结果进行了比较。对二体相关函数的分析表明经典势的短程部分的刚性可能太强,从而导致了比实验值高的理论压力值。对于某些二体相关函数,CPMD模拟和经典模拟结果差别很大,可以归结为量子效应。当压力增高时,量子模拟得到的振动光谱向高频部分移动的现象与实验观测相符合。     

纳米通道滑移流动的分子动力学模拟研究

本文采用非平衡分子动力学方法对平板纳米通道滑移流动进行了非平衡分子动力学模拟,获得了不同壁面势能和不同温度时流体的速度分布及密度分布。研究结果表明滑移速度在很大程度上决定于流体温度和壁面吸引力作用强度的大小。由于不同壁面吸引力时流体的密度分布受温度的影响规律不同,使得不同壁面吸引力时流体的滑移速度受温度影响规律也不一致。而且,流体结构受壁面流速的影响要受到壁面势能的制约。     

纳米通道粗糙内壁对流体流动行为的影响

纳米流动系统具有高效、经济等优势,在众多领域具有广泛的应用前景.因该类系统具有极高的表面积体积比,致使界面滑移效应对流动具有显著影响.本文采用分子动力学方法以两无限大平行非对称壁面组成的Poiseuille流动为对象,分析了壁面粗糙度与润湿性变化对通道内流体流动的影响.对于不同结构类型的壁面,需要通过水动力位置来确定固液界面位置,准确计算固液界面位置有助于更好地分析界面滑移效应.研究结果表明,上下壁面不对称会引起通道内流场参数分布的不对称,壁面粗糙度及润湿性的变化会影响近壁面附近流体原子的流动特性,由于壁面凹槽的存在,粗糙壁面附近的数密度分布低于光滑壁面一侧.壁面粗糙度及润湿性的变化会影响固液界面位置,肋高变化及壁面润湿性对通道中速度分布影响较大,界面滑移速度及滑移长度随肋高和润湿性的增大而减小;肋间距变化对通道内流体流动影响较小,界面滑移速度和滑移长度基本保持恒定.     

微液滴在不同能量表面上润湿状态的分子动力学模拟

微小液滴在不同能量表面上的润湿状态对于准确预测非均相核化速率和揭示界面效应影响液滴增长微观机理具有重要意义. 通过分子动力学模拟, 研究了纳米级液滴在不同能量表面上的铺展过程和润湿形态. 结果表明, 固液界面自由能随固液作用强度增加而增加, 并呈现不同液滴铺展速率和润湿特性. 固液作用强度小于1.6的低能表面呈现疏水特征, 继续增强固液作用强度时表面变为亲水, 而固液作用强度大于3.5的高能表面上液体呈完全润湿特征. 受微尺度条件下非连续、非对称作用力影响, 微液滴气液界面存在明显波动, 呈现与宏观液滴不同的界面特征. 统计意义下, 微小液滴在不同能量表面上铺展后仍可以形成特定接触角, 该接触角随固液作用强度增加而线性减小, 模拟结果与经典润湿理论计算获得的结果呈现相似变化趋势. 模拟结果从分子尺度为核化理论中的毛细假设提供了理论支持, 揭示了液滴气液界面和接触角的波动现象, 为核化速率理论预测结果和实验测定结果之间的差异提供了定性解释.     

Mg-Al合金熔体中固液界面结构的分子动力学研究

本文采用分子动力学研究了Mg-3%Al合金熔体中固液界面结构及界面附近原子的扩散行为.计算结果表明,该二元合金的固液界面为粗糙界面.垂直于界面方向的数密度分布,表现出复杂波动的特征,这种波动一直延伸到液体中.在界面附近的区域,扩散系数的三个不同方向的分量表现出了明显的各向异性,并且这种各向异性一直持续到液相当中.对界面二维结构的分析表明,界面附近液相原子的二维排列呈现出从长程有序逐渐过渡到短程有序的变化.     

Molecular origin and dynamic behavior of slip in sheared polymer films

The behavior of the slip length in thin polymer films subject to planar shear is investigated using molecular dynamics simulations. At low shear rates, the slip length extracted from the velocity profiles correlates well with that computed from a Green-Kubo analysis. Beyond chain lengths of about N=10, the molecular weight dependence of the slip length is dominated strongly by the bulk viscosity. The dynamical response of the slip length with increasing shear rate is well captured by a power law up to a critical value where the momentum transfer between wall and fluid reaches its maximum.     

Dynamics of dewetting at the nanoscale

We use large-scale molecular dynamics simulations to model the dewetting of solid surfaces by partially wetting thin liquid films. As observed experimentally and in previous simulations, the films recede at an initially constant speed, creating a growing rim of liquid with a constant receding dynamic contact angle. Film recession is faster on the more poorly wetted surface to an extent that cannot be explained solely by the increase in the surface tension driving force. Furthermore, the rates of recession of the thinnest films are found to increase with decreasing film thickness. These results suggest not only that the mobility of the liquid molecules adjacent to the solid increases with decreasing solid-liquid interactions, but also that the mobility adjacent to the free surface of the film is higher than in the bulk, so that the average viscosity of the film decreases with thickness. Recent simulations of films with a wide range of solid-liquid interactions lend support to this view.     

Multiscale simulation from atomistic to continuum – coupling molecular dynamics (MD) with the material point method (MPM)

A new multiscale simulation approach is introduced that couples atomistic-scale simulations using molecular dynamics (MD) with continuum-scale simulations using the recently developed material point method (MPM). In MPM, material continuum is represented by a finite collection of material points carrying all relevant physical characteristics, such as mass, acceleration, velocity, strain and stress. The use of material points at the continuum level provides a natural connection with the atoms in the lattice at the atomistic scale. A hierarchical mesh refinement technique in MPM is presented to scale down the continuum level to the atomistic level, so that material points at the fine level in MPM are allowed to directly couple with the atoms in MD. A one-to-one correspondence of MD atoms and MPM points is used in the transition region and non-local elastic theory is used to assure compatibility between MD and MPM regions, so that seamless coupling between MD and MPM can be accomplished. A silicon single crystal under uniaxial tension is used in demonstrating the viability of the technique. A Tersoff-type, three-body potential was used in the MD simulations. The coupled MD/MPM simulations show that silicon under nanometric tension experiences, with increasing elongation in elasticity, dislocation generation and plasticity by slip, void formation and propagation, formation of amorphous structure, necking, and final rupture. Results are presented in terms of stress–strain relationships at several strain rates, as well as the rate dependence of uniaxial material properties. This new multiscale computational method has potential for use in cases where a detailed atomistic-level analysis is necessary in localized spatially separated regions whereas continuum mechanics is adequate in the rest of the material.     

粗糙纳通道内流体流动与传热的分子动力学模拟研究

为研究粗糙表面对纳尺度流体流动和传热及其流固界面速度滑移与温度阶跃的影响,本文建立了粗糙纳通道内流体流动和传热耦合过程的分子动力学模型,模拟研究了粗糙通道内流体的微观结构、速度和温度分布、速度滑移和温度阶跃并与光滑通道进行了比较,并分析了固液相互作用强度和壁面刚度对界面处速度滑移和温度阶跃的影响规律. 研究结果表明,在外力作用下,纳通道主流区域的速度分布呈抛物线分布,由于流体流动导致的黏性耗散使得纳通道内的温度分布呈四次方分布. 并且,在固体壁面处存在速度滑移与温度阶跃. 表面粗糙度的存在使得流体剪切流动产生了额外的黏性耗散,使得粗糙纳通道内的流体速度水平小于光滑通道,温度水平高于光滑通道,并且粗糙表面的速度滑移与温度阶跃均小于光滑通道. 另外,固液相互作用强度的增大和壁面刚度的减小均可导致界面处速度滑移和温度阶跃程度降低. 关键词： 速度滑移 温度阶跃 流固界面 粗糙度     

冲击加载下铝中氦泡和孔洞的塑性变形特征研究

通过分子动力学模拟研究了在相同冲击加载强度下单晶铝中氦泡和孔洞的塑性变形特征,结果发现氦泡和孔洞的塌缩是由发射剪切型位错环引起的,而没有观测到棱锥型位错环发射. 氦泡和孔洞周围的位错优先成核位置基本一致,但是氦泡周围发射的位错环数目比孔洞多,位错环发射速度明显比孔洞快. 且氦泡和孔洞被冲击波先扫过部分比后扫过部分发射位错困难. 通过滑移面上的分解应力分析发现,氦泡和孔洞周围塑性特征的差别是由于氦泡内压引起最大分解应力分布改变造成的. 氦泡和孔洞被冲击波先后扫过部分塑性不对称是因为冲击波扫过时引起形状变化, 关键词： 分子动力学 冲击波 氦泡 孔洞     

纳米通道内液体流动的滑移现象

采用分子动力学模拟方法研究了液态氩在铂纳米通道内的流动，通过改变流体和壁面之间的势能作用获得了流体和通道表面之间浸润性质不同时的滑移现象. 研究发现：液体分子在亲水性通道表面附近呈类固体性质，数密度和有序性较大，而在疏水性表面附近的平均数密度降低，形成一个低密度层；液体流动在固体表面的速度滑移随着液体与表面势能作用的增强而减小，当液体和表面的浸润性不同时可以发生滑移、表观无滑移和负滑移现象；液体在固体表面的表观滑移是液体在固体表面的速度滑移、粘附和流体内部滑移的综合作用的结果. 关键词： 纳米尺度流动 速度滑移 浸润性 分子动力学模拟     

Microscopic relationship between colloid–colloid interactions and the rheological behaviour of suspensions: a molecular dynamics-stochastic rotation dynamics investigation

ABSTRACT

We investigate the dependence of the shear viscosity of suspensions of spherical colloids as a function of the volume fraction of the suspension, the colloid–colloid interactions and the shear rate. We couple molecular dynamics to describe the motion of the colloids with stochastic rotation dynamics (MD–SRD) for the fluid environment by means of stochastic collisions, in order to incorporate hydrodynamics effects leading to non-newtonian responses. The shear viscosity is computed using non-equilibrium simulations by imposing explicit velocity gradients. The impact of the colloid–colloid interactions is examined by modelling the inter-colloid pair potential with a repulsive power law, that allows interpolating different degrees of colloidal softness. The general rheological behaviour of our suspensions can be described with a Krieger–Dougherty like equation, which must be corrected to account for the variations in the maximum packing fraction and non-equilibrium effects arising from the flux of momentum imposed to the suspension, which appear when varying the softness of the inter-colloidal interactions. We further show evidence for non-newtonian behaviour at high Péclet numbers, characterised both by shear thinning and shear thickening, and thus demonstrate these effects can be successfully captured using MD–SRD methods.     

冲击加载下孔洞贯通的微观机理研究

利用分子动力学方法计算模拟了沿〈100〉晶向冲击加载下单晶铜中双孔洞的贯通过程.发现孔洞周围发射剪切型位错环是孔洞塌缩和增长的原因.在拉伸阶段,孔洞首先分别独立增长,随后其周围塑性变形区开始交叠和相互作用,最后两个孔洞开始直接贯通.这种贯通模式和实验对延性材料中孔洞贯通过程的显微观察结果一致.对四种不同θ值（θ为两个孔洞中心连线与冲击加载方向之间的夹角）的模型分别进行了计算模拟,发现在相同的冲击加载强度下,θ＝0°和θ＝30°的孔洞之间没有相互贯通; 关键词： 纳米孔洞 分子动力学 冲击加载 贯通     

沿〈111〉晶向冲击加载下铜中纳米孔洞增长的塑性机制研究

 用分子动力学方法计算模拟了沿〈111〉晶向冲击加载过程中，单晶铜中纳米孔洞（直径约1.3 nm）的演化及其周围区域发生塑性变形的过程。模拟结果表明，在沿〈111〉晶向冲击加载后，在面心立方（fcc）结构中的4族{111}晶面中有3族发生了滑移。伴随孔洞的增长，在所激活的3族{111}晶面上，观察到位错在孔洞表面附近区域成核，然后向外滑移，其中在剪切应力最大的〈112〉方向上，其位错速度超过横波声速，其它〈112〉方向的位错速度低于横波声速。模拟得到的位错阻尼系数范围与实验值基本符合。由于孔洞周围产生的滑移在空间比较对称，孔洞增长形貌接近球形。在恒定的冲击强度下，孔洞半径增长速率近似保持恒定，其速率随着冲击强度的增加而增大。     

碳纳米管-聚乙烯复合材料界面力学特性分析

本文采用分子动力学模拟办法对碳纳米管-聚乙烯复合材料的界面力学特性进行了模拟和分析. 通过对单壁碳纳米管从无定形聚乙烯中抽出过程进行模拟, 研究了界面剪切应力随碳管滑移速度、聚乙烯分子链长和碳纳米管管径之间的变化关系, 并对界面的滑移机理进行了讨论. 模拟结果发现, 随着聚合物分子链长的增加, 界面临界剪切应力有显著增大, 而滑移剪切应力略显增加; 界面临界剪切应力和滑移剪切应力随着碳纳米管管径的增大而明显增加. 本文同时对界面应力的变化机理进行了模拟和讨论.     

Quasi-coarse-grained dynamics: modelling of metallic materials at mesoscales

A computationally efficient modelling method called quasi-coarse-grained dynamics (QCGD) is developed to expand the capabilities of molecular dynamics (MD) simulations to model behaviour of metallic materials at the mesoscales. This mesoscale method is based on solving the equations of motion for a chosen set of representative atoms from an atomistic microstructure and using scaling relationships for the atomic-scale interatomic potentials in MD simulations to define the interactions between representative atoms. The scaling relationships retain the atomic-scale degrees of freedom and therefore energetics of the representative atoms as would be predicted in MD simulations. The total energetics of the system is retained by scaling the energetics and the atomic-scale degrees of freedom of these representative atoms to account for the missing atoms in the microstructure. This scaling of the energetics renders improved time steps for the QCGD simulations. The success of the QCGD method is demonstrated by the prediction of the structural energetics, high-temperature thermodynamics, deformation behaviour of interfaces, phase transformation behaviour, plastic deformation behaviour, heat generation during plastic deformation, as well as the wave propagation behaviour, as would be predicted using MD simulations for a reduced number of representative atoms. The reduced number of atoms and the improved time steps enables the modelling of metallic materials at the mesoscale in extreme environments.     

微通道疏水表面滑移的耗散粒子动力学研究

了解疏水表面的滑移规律对其在流动减阻方面的应用至关重要.利用耗散粒子动力学(dissipative particle dynamics, DPD)方法研究了微通道疏水表面的滑移现象.采用固定住的粒子并配合修正的向前反弹机制,构建了DPD固体壁面边界模型,利用该边界模型模拟了平板间的Couette流动.研究结果表明,通过调整壁面与流体间排斥作用强度,壁面能实现从无滑移到滑移的转变,壁面与流体间排斥作用越强,即疏水性越强,壁面滑移越明显,并且滑移长度与接触角之间存在近似的二次函数关系.无滑移时壁面附近密度分布均匀,有滑移时壁面附近存在低密度区域,低密度区域阻碍了动量传递,致使壁面产生滑移.     

Effect of pressure on the thermal expansion of MgO up to 200~GPa

Constant temperature and pressure molecular dynamics (MD) simulations are performed to investigate the thermal expansivity of MgO at high pressure, by using effective pair-wise potentials which consist of Coulomb, dispersion, and repulsion interactions that include polarization effects through the shell model (SM). In order to take into account non-central forces in crystals, the breathing shell model (BSM) is also introduced into the MD simulation. We present a comparison between the volume thermal expansion coefficient α dependences of pressure P at 300 and 2000~K that are obtained from the SM and BSM potentials and those derived from other experimental and theoretical methods in the case of MgO. Compared with the results obtained by using the SM potentials, the MD results obtained by using BSM potentials are more compressible. In an extended pressure and temperature range, the α value is also predicted. The properties of MgO in a pressure range of 0--200~GPa at temperatures up to 3500~K are summarized.