液态Ag薄膜在修饰的石墨烯表面的形态演变及其界面性质

利用分子动力学方法模拟了纳米尺度下液态Ag在表面修饰的石墨烯表面的界面现象.研究表明:Ag液滴在石墨烯表面发生反润湿现象,势函数参数、基体表面结构、Ag液膜厚度以及液膜形状对液膜的润湿性及形态变化均有显著影响,这些条件的改变都将会影响液滴的反润湿性,使液滴的脱离时间和脱离速度发生改变.此外,通过设置双液膜体系,研究了两液膜的桥接、断裂或融合、脱离过程.该研究对深入认识超疏水表面以及如何控制液滴的收缩和融合具有重要意义.     

悬空石墨烯对其表面金纳米膜形貌的影响

石墨烯与金属间的相互作用是石墨烯器件研究中的关键问题之一,其涉及石墨烯器件的电学接触、锂离子电池石墨烯电极、石墨烯金属光学等方面.本文重点研究了不同层数的悬空石墨烯表面金纳米膜退火前后的形貌演化过程,观测到两个重要的现象:1)排除基底影响后的悬空石墨烯层数可以通过金纳米膜的形貌特征进行确认,但其随层数的变化趋势与有基底支撑的石墨烯正好相反;2)退火处理后的悬空石墨烯上的金纳米膜形貌演化过程具有类似水滴在荷叶上的行为.对悬空石墨烯表面金属纳米膜在退火前后的形貌变化规律及其现象背后的物理机理进行了详细的讨论和理论解释.     

混合润湿性柱状纳米结构对铜板上纳米氩膜沸腾传热的影响

混合润湿性对固/液相互作用有显著影响,因此对提高相变过程中的传热速率有积极作用.采用分子动力学模拟方法研究了柱状纳米结构表面混合润湿性对池沸腾传热的影响.分析了混合润湿性和纳米结构柱高对液体起始沸腾时间和温度的影响及其机理.结果表明,疏水比例和柱高会影响爆沸的起始温度和时间.与纯亲水壁相比,增加疏水比改变了固液界面性质,可以降低沸腾温度,更容易突破势能壁垒,使液体起始沸腾时间提前,并且随着疏水比的增加,不同柱高下的沸腾温度降低;当疏水比相同时,增加柱高扩大了混合润湿性的影响,也能降低沸腾起始温度并使液体起始沸腾时间提前.这为设计微纳粗糙结构和混合润湿表面以强化沸腾传热提供了思路.     

湿空气相平衡的分子动力学模拟研究

本文采用分子动力学模拟方法对湿空气两相平衡问题进行了研究.根据气液相平衡理论,建立了湿空气相平衡模型.水分子、空气分子的相互作用分别采用TIP4P势函数和L-J势函数,水分子与空气分子的相互作用采用L-J势函数.模拟中选取的水分子数为5488,空气分子数为512.模拟研究了湿空气相平衡过程两相中各成分的变化规律,模拟发现气液界面处存在空气分子富集现象,其浓度高于气相和液相的.基于此模型可以确定温度、压力等对气相含湿量和液相溶解度的影响.     

SiO2纳米颗粒单层膜流变特性的双Wilhelmy片法研究

本文采用两个互相垂直的Wilhelmy片对不同润湿性的SiO₂纳米颗粒单层膜的表面压和黏弹性进行了研究, 并利用Brewster角显微镜(BAM)对单层膜的形貌演变进行了观测. 实验发现, 当水面完全被颗粒覆盖时, 单层膜的表面压具有明显的各向异性, 中等润湿性(34%SiOH)的颗粒膜其表面压各向异性最大. 压缩模量E和剪切模量G均在中等润湿性时出现最大值. 这些结果表明, 单层膜的流变性能与泡沫的稳定性密切相关. 疏水性最强(20%SiOH)的颗粒膜具 关键词： 纳米颗粒 单层膜 表面压 流变     

不同温度条件下单层石墨烯纳米带弛豫性能的分子动力学研究

分别采用Tersoff-Brenner势和AIREBO势,对三种长宽比的单层石墨烯纳米带在不同热力学温度(0.01—4000 K)下的弛豫性能进行了分子动力学模拟.对基于两种势函数模拟的石墨烯纳米带弛豫的能量曲线和表面形貌进行了分析对比,研究了石墨烯纳米带在弛豫过程中的动态平衡过程.模拟结果表明:单层石墨烯纳米带并非完美的平面结构,边缘处和内部都会呈现一定程度的起伏和皱褶,这与已有的实验结果相符合;石墨烯纳米带的表面起伏程度随长宽比的减小而减小,并且在不同温度条件下,系统动能对石墨烯纳米带的弛豫变形的影响很大,即系统温度越高,石墨烯纳米带的弛豫变形幅度愈大;高长宽比纳米带在一定温度条件下甚至会出现卷曲现象.最后,对采用Tersoff-Brenner势和AIREBO势进行石墨烯的分子动力学模拟进行了深入分析.     

纳米结构超疏水表面冷凝现象的三维格子玻尔兹曼方法模拟

采用三维多相流格子玻尔兹曼方法 (lattice Boltzmann method, LBM),对纳米结构超疏水表面液滴的冷凝行为进行模拟研究.通过Laplace定律和光滑表面的本征接触角理论对三维LBM模型进行定量验证.模拟分析了超疏水表面纳米阵列的几何尺寸和润湿性的局部不均匀性对冷凝液滴形核位置和最终润湿状态的影响规律.结果表明,较高的纳米阵列使液滴在纳米结构间隙的上部侧面和底部优先形核长大,通过采用上下不均匀的间隙可避免液滴在底部形核长大,而在上部侧面形核的冷凝液滴在生长过程中向上运动,其润湿状态由Wenzel态转变为Cassie态;较低的纳米阵列使液滴在纳米结构底部优先形核长大,液滴的最终润湿状态为Wenzel态;润湿性不均匀的纳米结构表面使液滴在阵列顶端亲水位置处优先形核长大,成为Cassie态.冷凝液滴在不同几何尺寸的纳米结构表面上的最终润湿状态的模拟结果与文献报道的实验结果符合良好.通过模拟还发现,冷凝液滴在生长过程中的运动行为与液滴统计平均作用力的变化有关.本文的LBM模拟再现了三维空间中液滴的形核、长大和润湿状态转变等物理现象.     

液晶环境下金纳米柱的表面等离子体特性研究

为了有效研究液晶环境对金属纳米结构表面等离子体的调制作用,基于时域有限差分方法,对液晶环境下金纳米柱结构进行了建模,上下边界采用完全吸收边界条件,四周为周期边界条件.数值模拟了液晶厚度、倾角、光栅距离以及周期结构等参数对金纳米柱的消光特性的调制作用.分析结果表明:随着液晶光轴角度增加,谐振波长出现红移现象,且调制范围为40nm;光栅距离越大,金纳米柱之间的相互作用越弱,谐振波长越小;增加周期长度,谐振波长红移,且随着周期长度增加,次峰作用越明显.利用液晶光学性质可调节金属纳米结构的表面等离子体特性,结果对液晶环境中表面等离子体结构在新的光子器件等方面的研究提供了理论依据.     

应用激光蚀刻不同微织构表面的润湿性

运用激光微织构技术, 通过控制微凹坑形状、间距、深度等参数, 在45#钢表面制备了一组表面算术平均偏差S_a相同但表面微观结构不同的试件. 使用Talysulf CCI Lite 非接触式三维光学轮廓仪对表面进行测量, 采用ISO 25178三维形貌表征参数对其形貌进行表征. 在SL200 KS光学法固液接触角和界面张力仪上针对32#汽轮机油进行润湿性试验, 分析了温度、液滴体积、表面结构特征等因素对润湿性的影响, 并借助ISO25178中部分参数对固体表面形貌随机特征与其润湿性之间的关联性进行了量化研究. 基于固液本征接触角为锐角, 研究结果表明: 固液接触角在润湿过程中先迅速减小, 之后逐渐趋于稳定; 固液平衡接触角随温度的升高而减小, 随液滴体积的增大先增大后减小; 激光微织构能够改变表面润湿性, S_a相同的表面, 微织构形状、方向均影响表面润湿性, 当槽状微织构表面的槽方向与液滴铺展方向一致时, 润湿效果最优. ISO25178系列三维形貌表征参数中幅度参数(S_ku, S_sk)、空间参数(S_tr, S_al)、混合参数(S_dq, S_dr)与表面润湿性之间具有较强的关联性: S_ku, S_al, S_dr越大, S_sk, S_tr, S_dq 越小的表面, 固液平衡接触角越小, 表面润湿性越好.     

利用In0.82Ga0.18As与InP衬底之间的应力制作结构材料的缓冲层

采用低压金属有机化学气相淀积(LP-MOCVD)技术,在InP(100)衬底上生长In0.82Ga0.18As,研究生长温度对In0.82Ga0.18As材料表面形貌、结晶质量和电学性能的影响.利用InP(100)衬底与In0.82Ga0.18As材料晶格失配所产生的应变,在不同的生长温度下应变释放程度不同,进而在In...     

A model for solid-state dewetting of a fully-faceted thin film

Owing to their extremely aspect ratios, most thin films are unstable and when they are heated, they will dewet or agglomerate to form islands. This process can occur in the solid state through capillary-driven surface self-diffusion. A key feature of the dewetting process is the retraction of the edges of the film, either natural edges, patterned edges, or edges where holes have formed. Models of edge retraction have been previously developed for isotropic materials and anisotropic materials with differentiable surfaces, but the effects of faceting in highly anisotropic materials have been largely unexplored. Here, we present a two-dimensional model of edge retraction for highly anisotropic, fully-faceted thin films. This model shows generally good agreement with experimental results for edge retraction of single-crystal Ni films on MgO. In both experiments and the model, rims form as the edges retract. The effects of adjusting various physical parameters on the edge retraction rate and the evolving rim geometry were explored using the model. The film thickness, surface self-diffusivity on the top facet of the rim, the equivalent contact angle of the film on the substrate, and the absolute value of the surface energies were found to be the factors that have the greatest influence on the edge retraction rate. In isotropic models and some experimental systems, valleys form ahead of the retracting rims and deepen to contact the substrate and cause pinch-off. Our model suggests that this form of pinch-off will not occur when the rim is fully faceted and the top surface is an equilibrium facet. However, pinch-off can occur through film thinning and for films with top surfaces that do not form flat equilibrium facets.     

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.     

Current investigations in theoretical studies of nanostructure–liquid interfaces

Wettability of surfaces is a significant factor affecting properties like water dispersion, spreading, evaporation, dissociation and etc. Surface wettability and wetting behavior of a surface are a subject of broad interest, there is then a great interest to understand better liquid–solid interfaces and water contact angle, in addition to the potential applications in micro- and nano fluidics. This subject is interesting as the growing attractions on the wetting and dynamical properties of water on 2D materials. Also, two clearly defined rigid water layers on solid surfaces are a well-known phenomenon and have been described on several surfaces. Detailed molecular dynamic simulation studies on the origin of this phenomenon are also of general interest. In this current review, recent attempts concerning to the wettability of graphene, graphene oxide and also some metal surfaces obtained by theoretical are presented. Their result contents, therefore, is of interest in order to understand the behavior of water nano-droplets when physisorbed on different substrates. The information is relevant for experimental teams working in this subject, with application in areas as catalysis, friction, surface chemistry, adsorption, etc.     

A mesoscopic model for (de)wetting

We present a mesoscopic model for simulating the dynamics of a non-volatile liquid on a solid substrate. The wetting properties of the solid can be tuned from complete wetting to total non-wetting. This model opens the way to study the dynamics of drops and liquid thin films at mesoscopic length scales of the order of the nanometer. As particular applications, we analyze the kinetics of spreading of a liquid drop wetting a solid substrate and the dewetting of a liquid film on a hydrophobic substrate. In all these cases, very good agreement is found between simulations and theoretical predictions.     

Asymmetric wetting hysteresis on chemical defects

Using the Wilhelmy plate technique, the role of chemical defects in hysteretic wetting behavior was investigated. The wetting and dewetting work differ significantly, depending on the defect energy (i.e., high or low energy with respect to the matrix). For one, or an array of high-energy defects, advancing measurements departed from equilibrium theory, while the receding data were in close agreement. Conversely for low-energy defects, only the receding measurements showed significant departure from theory. We propose that distinct wetting mechanisms for high- and low-energy defects explain the phenomenon of asymmetric hysteresis, where the advancing or receding contact angle deviates more strongly from the equilibrium angle.     

Spreading and two-dimensional mobility of long-chain alkanes at solid/gas interfaces

Long-chain n alkanes on solid surfaces can form partially wetting liquid alkane droplets coexisting with solid multilayer terraces. We propose a diffusivelike alkane flow between terrace edge and droplet perimeter through a molecularly thin "precursorlike" film. Depending on the (uniform!) sample temperature, either droplet or terrace edge are not in thermodynamic equilibrium. This leads to a chemical potential gradient, which drives the reversible alkane flow. The gradient can be adjusted and calculated independently from the phenomenological diffusion coefficient.     

Persistent droplet motion in liquid-liquid dewetting

When a nonvolatile liquid film dewets from a partly compatible liquid substrate, the advancing dewetting front leaves behind droplets formed through a Rayleigh instability mechanism at its rim. We have found that these droplets continue to move in the direction of the dewetting front for extended periods (of order one day) with an initial droplet velocity varying linearly with the droplet size, and a displacement varying logarithmically with time. We attribute this persistent motion to a transient surface tension gradient on the substrate liquid surface trailing the dewetting front.     

金属纳米薄膜在石墨基底表面的动力学演化

采用分子动力学方法研究了金属Au和Pt纳米薄膜在石墨(烯)基底表面的动力学演化过程,探讨了金属薄膜和石墨(烯)基底间的相互作用对金属纳米薄膜在固态基底表面的去湿以及脱附的动力学演化的影响.研究结果表明,在高温下,相同层数的Au和Pt纳米薄膜在单层石墨基底表面上存在不同的去湿现象,主要表现为厚度较小的Pt纳米薄膜在去湿过程中有纳米空洞形成,而同样厚度的Au薄膜在去湿过程中没有形成空洞.Au和Pt两种金属薄膜在高温下都去湿形成纳米液滴,这些液滴最终都以一定的速度脱离基底.在模拟的薄膜厚度范围内(0.2—2.3 nm),Au和Pt纳米液滴脱离基底的速度随厚度增加表现出不同的变化规律.Pt纳米液滴的脱离速度随薄膜初始厚度的增加先增加后减少,而Au脱离速度随厚度的增加先减少,达到一个临界厚度后脱离速度突然迅速增加.利用薄膜与基底间相互作用的不同导致去湿过程中的黏滞耗散不同,定性分析了这种变化规律的原因.此外,进一步研究还发现金属液滴的脱离时间与薄膜厚度和模拟温度的依赖关系,发现脱离时间随薄膜厚度的增加而增加,随模拟温度的升高而减小.这些研究结果可以为金属镀膜、浮选、表面清洁、器件表面去湿等工业生产过程提供理论指导.     

三维倾斜平板液氧降膜润湿数值模拟研究

建立三维倾斜平板降膜模型,利用VOF两相流模型计算了液氧降膜的润湿情况,研究了工质物性、倾斜角、液膜入口高度对润湿面积的影响。结果表明:Weber数(We)相同时,液氧和水的润湿比均随Kapitza数(Ka)增大而减小;相同Ka下,液氧和水的润湿比均随We增大而增大,而液氧润湿比一直小于水润湿比,两者的差值也随We增大而增大。拟合得到液氧在液膜入口高度0.4 mm、接触角70°时的界面润湿比经验关联式,拟合值和模拟值相对误差≤±20%;在We=0.76时,液氧的润湿比随倾斜角增大而减小,但降低速率随Ka增大而减小;在倾斜角为90°时,易出现液膜脱离壁面的现象;当We固定时,液氧的润湿比随液膜入口高度增大而增大。     

Modelling thin-film dewetting on structured substrates and templates: Bifurcation analysis and numerical simulations

We study the dewetting process of a thin liquid film on a chemically patterned solid substrate (template) by means of a thin-film evolution equation incorporating a space-dependent disjoining pressure. Dewetting of a thin film on a homogeneous substrate leads to fluid patterns with a typical length scale, that increases monotonously in time (coarsening). Conditions are identified for the amplitude and periodicity of the heterogeneity that allow to transfer the template pattern onto the liquid structure ("pinning") emerging from the dewetting process. A bifurcation and stability analysis of the possible liquid ridge solutions on a periodically striped substrate reveal parameter ranges where pinning or coarsening ultimately prevail. We obtain an extended parameter range of multistability of the pinning and coarsening morphologies. In this regime, the selected pattern depends sensitively on the initial conditions and potential finite perturbations (noise) in the system as we illustrate with numerical integrations in time. Finally, we discuss the instability to transversal modes leading to a decay of the ridges into rows of drops and show that it may diminish the size of the parameter range where the pinning of the thin film to the template is successful.Received: 29 January 2003, Published online: 15 July 2003PACS: 68.15.+e Liquid thin films - 81.16.Rf Nanoscale pattern formation - 47.20.Ky Nonlinearity (including bifurcation theory)