纳米通道内液体流动的分子动力学研究

本文采用分子动力学方法模拟液体在定截面及变截面纳米通道内的三维Poiseuille流动,研究液体浸润性及通道截面变化对纳米通道内液体流动的影响.研究结果表明:液体对壁面不湿润时,壁面处有速度滑移存在,并且随接触角的增大而增大,液体对壁面湿润则不存在速度滑移;同时,摩擦阻力系数随接触角的减小而增大.通道截面形状的变化对流场的影响随着远离变截面位置而迅速减弱,对流体通道平直处的流体速度相对值分布影响不大,对摩擦阻力系数影响较大.     

非对称纳米通道内流体流动与传热的分子动力学

采用分子动力学方法研究了流体在非对称浸润性粗糙纳米通道内的流动与传热过程,分析了两侧壁面浸润性不对称对流体速度滑移和温度阶跃的影响,以及非对称浸润性组合对流体内部热量传递的影响.研究结果表明,纳米通道主流区域的流体速度在外力作用下呈抛物线分布,但是纳米通道上下壁面浸润性不对称导致速度分布不呈中心对称,同时通道壁面的纳米结构也会限制流体的流动.流体在流动过程中产生黏性耗散,使流体温度升高.增强冷壁面的疏水性对近热壁面区域的流体速度几乎没有影响,滑移速度和滑移长度基本不变,始终为锁定边界,但是会导致近冷壁面区域的流体速度逐渐增大,对应的滑移速度和滑移长度随之增大.此时,近冷壁面区域的流体温度逐渐超过近热壁面区域的流体温度,流体出现反转温度分布,流体内部热流逆向传递.随着两侧壁面浸润性不对称程度增加,流体反转温度分布更加明显.     

纳米尺度下毛细流动的分子动力学模拟

采用分子动力学模拟研究纳米尺度下壁面润湿性对毛细流动的影响,主要考虑纳米通道两侧壁面润湿性相同与不同两种情况。研究表明：两侧壁面润湿性相同条件下,毛细流动随着壁面润湿性增强而加快, 毛细高度随时间的变化早期偏离Lucas-Washburn理论,但后期与其预测符合。在纳米通道两侧壁面润湿性不同的情况下,液面会发生振荡,两侧壁面毛细高度也不相等,且液面振荡的幅度和两侧壁面毛细高度差都随着两侧壁面润湿性差异的增大而增大。基于能量转化分析,提出两侧壁面湿润性不同情况下纳米通道中毛细流动发生的条件以及毛细流动快慢的判别依据。研究结果加深了对纳米尺度下毛细流动机理的认识,并为相关工程应用提供理论参考。     

纳米颗粒吸附岩心表面的强疏水特征

通过将疏水的纳米颗粒吸附在岩心微通道壁面,可以形成具有类荷叶表面的双重微结构表面,从而在注水开发的过程中在岩心微通道壁面产生水流滑移,达到降低注水压力、增加注水量的目的.研究纳米颗粒吸附岩心切片表面的强疏水特征对纳米颗粒吸附法减阻技术具有重要的意义.本文简要叙述了荷叶、蚊子腿以及水黾腿的超疏水特征;介绍了制备具有亚微米、纳米双重微结构的强疏水表面的纳米颗粒吸附法;给出了规则排列时纳米颗粒吸附岩心切片表面的强疏水特征的物理机制,根据真实的纳米颗粒吸附岩心切片,给出了接触角的范围,计算结果与实验数据一致.岩心流动实验结果表明,经纳米颗粒分散液处理后,岩心的平均水相渗透率提高94%.     

复杂微通道内气泡在浮力作用下上升行为的格子Boltzmann方法模拟

本文采用气-液两相流格子Boltzmann方法模拟了复杂微通道内气泡在浮力作用下的上升过程,主要研究障碍物表面润湿性、浮力大小、障碍物尺寸和气泡初始位置对气泡变形、分裂、合并的动力学行为以及对气泡上升速度、终端速度和气泡剩余质量的运动特性的影响.研究发现,障碍物表面接触角较小时气泡能够完整地通过障碍物通道,随着障碍物表面接触角增加,气泡通过障碍物通道时严重变形,并会发生分裂行为,使得部分气泡黏附在障碍物表面,从而导致气泡到达终端时质量减少.相应地,气泡上升速度以及终端速度也随着微通道表面接触角的增加而减小.另一方面,随着浮力的增加,气泡在上升过程中更容易发生分裂和合并现象,且气泡剩余质量和终端速度随着浮力的增加呈对数形式增加.此外,随着微通道障碍物半径增加,气泡剩余质量首先缓慢减小然后快速减小,而气泡终端速度近似呈线性减小.最后,数值结果还表明当气泡初始位置偏离管道中间时,其上升速度、气泡剩余质量以及气泡终端速度都与初始位置在管道中间时的变化趋势一致,然而对应的数值均减小,且气泡在上升过程中变形更严重.     

正癸烷纳米液滴润湿特性的分子动力学研究

流体液滴在固体表面的浸润性对其润滑性能至关重要.本文利用分子动力学方法研究了正癸烷纳米液滴在铜表面上的润湿特性.结果表明：在平坦光滑表面上,壁面的厚度和分子数目对润湿效果影响不大.随着壁面能量势阱参数εs 增大,接触角线性减小.随着温度升高,液滴的接触角减小.在沟槽粗糙表面上,随着粗糙度因子增大,对于疏液表面,接触角增大到一定值后基本保持不变,符合Cassie理论;中性和亲液表面接触角则会减小,为Wenzel润湿模式.当表面分数增大时,疏液与亲液表面接触角整体呈减小的趋势,对中性表面影响不大.当温度升高时,粗糙疏液表面接触角会增大,润湿效果更差,而粗糙中性和亲液表面液滴润湿性会更好.     

分子动力学模拟纳米通道内混合气体流动的温度效应

温度对纳米通道内流体的流动有显著的作用。运用分子动力学方法,模拟了不同温度下气体混合物在纳米通道内的Poiseuille流动。结果表明:气体混合物化学成分和物理结构都是非均匀的,固壁附近亲水粒子密度随着温度的升高而降低,疏水粒子随着温度的升高逐渐能够到达固壁附近。纳米通道内混合气体在温度较低时有明显的分层现象,而随着温度的升高,密度分布趋于一致。同时在固体壁面从温度较低时的无表观滑移到表观滑移速度随着温度的升高而逐渐增大,而在通道中心混合气体的流动速度随着温度的升高而降低。     

微通道内流动沸腾气泡生长特性数值研究

利用FLUENT软件,采用VOF多相流模型对水在矩形微通道内流动沸腾过程中气泡的生长进行了数值模拟,分析了壁面热流密度、入口质量通量和接触角对气泡生长速率的影响,并得到了气泡周围的温度和压力分布。结果表明,壁面热流密度和质量通量的增大导致气泡生长速度的增加,而最小的接触角有最大的气泡生长速度,气泡边界上的温度梯度和压力梯度都较大。     

纳米通道内高分子稀溶液的分子动力学模拟

运用分子动力学方法对纳米通道内的高分子稀溶液进行了模拟,分析了通道宽度、壁面性质和链长对高分子链构象参数和质心密度分布的影响。模拟结果表明:随着通道宽度和壁面接触角的增大,回转半径逐渐减小,高分子链实现了从二维构象向三维构象的转变;通道宽度的减小和壁而接触角的增大,均导致高分子链远离壁面;在通道宽度一定时,长链高分子易呈伸展状且远离壁面,而短链易呈团聚状且移向壁面.     

倾斜壁面附近上升气泡的直接数值模拟

本文利用基于Front Tracking的3D直接数值模拟方法对高粘度流体中倾斜壁面附近上升的气泡进行了直接数值模拟,以研究气泡与壁面相互作用以及壁面附近气泡运动的机理.在不同的壁面倾斜角(10°,30°和50°)下针对Eo数分别等于0.7和10的两种典型工况计算了气泡的变形、运动轨迹和上升速度并与实验进行了对比.发现倾斜壁面使得气泡被压扁,在较大的倾斜角下气泡不对称变形程度更大、由此导致的流场不对称性也更大,表明壁面垂直方向的速度受到抑制是壁面引发升力的原因.对于不同的倾角,气泡最终都会沿着倾斜表面滑动,而且倾角越大,气泡中心越接近壁面.气泡的上升速度则随着倾角的增大而单调减小,同实验结果的对比吻合良好.     

Hydrocarbons imbibition for geometrical characterization of porous media through the effective radius approach

Surface energetic characterization of porous solids usually requires the determination of the contact angle. This quantity is deduced by imbibition experiments carried out in such media with high surface tension liquids. Now then, this methodology needs the geometrical characterization of the porous medium by means of the deduction of its effective radius. Normally, this is made by imbibition experiments with n-alkanes, liquids whose surface tension is low enough as to suppose their contact angles with the solid surface are null. However, this last procedure is not free from some criticisms. Among them, the possible influence of the imbibition velocity on the contact angle, the effect of the precursor liquid film ahead the advancing liquid front on the driving force that gives rise to the movement, or the dependence of the effective radius on the length of the hydrocarbon chain of the n-alkanes. In an attempt of going deeply in these questions, imbibition experiments with n-alkanes have been carried out in porous columns of powdered calcium fluoride. These experiments have consisted of the measurement of the increase in the weight of the columns caused by the migration of the liquids through their interstices. The analysis of their results has been carried out by means of a new procedure based on the study of the velocity profile associated to the weight increase. This analysis has permitted us to conclude that, at least in the calcium fluoride columns, the contact angle of the n-alkane is not influenced by the capillary rise velocity, it taking in fact a null value during the process. On the other hand, it has been also proved that the driving force of the movement is caused by the replacement of the solid-vapour interface by the solid-liquid interface that happens during the imbibition, which means that only the Laplace's pressure, and not the precursor liquid film, contributes to the development of the phenomenon. Finally, it has been compared the values of the effective radius associated to each n-alkane, similar values being found independently from the particular liquid employed in the experiments, fact that indicates that the porous solid can be considered as a bunch of cylindrical and parallel capillaries of the same radius.     

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     

Effects of non-flat contact and interference on self-assembled monolayers under sliding friction

The nanotribology mechanism of alkanethiol self-assembled monolayers (SAM) chemisorbed on a gold surface under a non-flat contact by a tilt plane was studied using molecular dynamics (MD) simulations. The molecular trajectories, tilt angles, normal forces, shear forces, and frictional coefficient of the SAM were evaluated during the friction and relaxation processes for various parameters, including the tilt angle of the slider, interference magnitude, and SAM length. At the nanoscale, the magnitude of interface interactional forces is strongly dependent on the magnitude of the contact area, not on the surface geometry. The contact area and the exerted normal force of the SAM increase with decreasing the tilt angle of the slider at the same contact interference. In contrast, the periods in both normal force and shear force are gradually delayed as the tilt angle of the slider increases. Once the contact interference increases, the normal force and shear force increase together. During the sliding friction process with a smaller tilt slider angle, SAM molecules can maintain a better collective ordered structure. Short SAM molecules are more sensitive to a compressive loading and react to a larger normal force under the same contact interference due to the deformation of a larger tilt angle and decrease in chain length. The friction coefficient of SAM is significantly more dependent on the tilt angle of the slider than the contact interference.     

Difference of Directions Between External Driving Force and MovementDirection of Center of Mass

Driven dynamics of a two-dimensional Frenkel-Kontorova model is studied in the paper. In our numerical simulations, it is found that the movement direction of the center of mass is not consistent with that of the external driving force except for some special symmetric directions at the lower driving force. Our results also indicate that the movement direction of the center of mass strongly depends on both the magnitude and the direction of the external driving force as well as the misfit angle between two layers.     

Characteristics and self-cleaning effect of the transparent super-hydrophobic film having nanofibers array structures

Transparent super-hydrophobic films were fabricated using the PDMS method and silane process, based on anodization in phosphoric acid. Contact angle tests were performed to determine the contact angle of each film according to the anodizing time. Transmittance tests also were performed to obtain the transparency of each TPT (trimethylolpropane propoxylate triacrylate) replica film according to the anodizing time. The contact angle was determined by studying the drop shape, and the transmittance was measured using a UV-spectrometer. The contact angle increases with increasing anodizing time, because increasing pillar length can trap more air between the TPT replica film and a drop of water. The transmittance falls with increasing anodizing time because the increasing pillar length causes a scattering effect. This study shows that the pillar length and transparency are inversely proportional. The TPT replica film having nanofibers array structures was better than other films in aspect of self-cleaning by doing quantitative experimentation.     

Molecular dynamics study on the field effect ion transport in carbon nanotube

We investigated potassium ion transport in the (5, 5) carbon nanotube by using classical molecular dynamics simulations under applying external force fields. This can be applied to nanoscale ionic-field-effect devices. As the applying external force field increases, the potassium ions rapidly go through the nanochannel. Under the low external force fields, the thermal fluctuation of the nanochannel affected on the tunneling of the potassium ions, whereas the effects of the thermal fluctuation were negligible under the high external force fields.     

Novel strategy in increasing stability and corrosion resistance for super-hydrophobic coating on aluminum alloy surfaces

A novel super-hydrophobic coating was prepared by chemical modification on the anodized aluminum alloy surface. The surface structure was characterized by water contact angle measurement, scanning electron microscopy (SEM), and the composition was measured by X-ray photoelectron spectroscopy (XPS). The corrosion behavior of the super-hydrophobic coating was evaluated by the polarization curve and the electrochemical impedance spectroscopy (EIS). It was found that the static water contact angle on the surface of super-hydrophobic coating was as high as 167.7 ± 1.2°, and the sliding angle was 5°. The super-hydrophobic coating resulted in excellent corrosion resistance property and the super-hydrophobic coating showed a good stability.     

方波驱动下双气泡的动力学行为*

探索方波驱动下双气泡的脉动规律,能够促进方波在声空化工程中的实际应用。本文通过数值求解双气泡耦合方程组,研究了方波驱动下双气泡的动力学行为,得到了多种条件下不同时刻两个气泡半径的数值,并以此计算出气泡间的次Bjerknes力。研究表明,增大驱动频率会使得两个气泡膨胀时能达到的最大半径和次Bjerknes力减小。当两个气泡的平衡半径不同时,其中一个气泡的剧烈收缩会使得另一个气泡产生一个振动方向相反的声脉冲。随着两个气泡平衡半径差距的增加,气泡收缩的时间间隔增大。此外,当驱动声压幅值逐渐增大时,气泡脉动规律也会发生很大的变化。