Molecular dynamic simulation of lubricant spreading： effect from the substrate and endbead

Molecular dynamic simulations based on a coarse-grained, bead-spring model are adopted to investigate the spreading of both nonfunctional and functional perfluoropolyether (PFPE) on solid substrates. For nonfunctional PFPE, the spreading generally exhibits a smooth profile with a precursor film. The spreading profiles on different substrates are compared, which indicate that the bead-substrate interaction has a significant effect on the spreading behaviour, especially on the formation of the precursor film. For functional PFPE, the spreading generally exhibits a complicated terraced profile. The spreading profiles with different endbeads are compared, which indicate that the endbead-substrate interaction and the endbead--endbead interaction, especially the latter, have a significant effect on the spreading behaviour.     

Sonoprocessing of wetting of SiC by liquid Al: A thermodynamic and kinetic study

The sonoprocessing of droplet spreading during the wetting process of molten aluminum droplets on SiC ceramic substrates at 700 °C is investigated in this paper. When wetting is assisted by a 20 kHz frequency ultrasonic field, the wettability of liquid metal gets enhanced, which has been determined by the variations in thermodynamic energy and wetting kinetics. Wetting kinetic characteristics are divided into two stages according to pinning and depinning states of substrate/droplet contact lines. The droplet is static when the contact line is pinning, while it is forced to move when the contact line is depinning. When analyzing the pinning stage, high-speed photography reveals the evidence of oxide films being rapidly crushed outside the aluminum droplet. In this work, atomic models of spherical Al core being wrapped by alumina shell are tentatively built, whose dioxide microstructures are being transformed from face-centered cubic into liquid at the atomic scale. At the same time, the wetting experiment reveals that the oxide films show changes in the period of sonoprocessing from 3rd to 5th second.During the ultrasonic spreading behavior in the late stage, there is a trend of evident expansion of the base contact area. The entire ultrasonic process lasts for no longer than 10 s. With the aid of ultrasonic sinusoidal waves, the wettability of metal Al gets a rapid improvement. Both molecular dynamic (MD) investigations and the experiments results reveal that the precursor film phenomenon is never found unless wetting is assisted by ultrasonic treatments. However, the precursor film appears near the triple line after using ultrasonics in the droplet wetting process, whose formation is driven by ultrasonic oscillations. Due to the precursor film, the ultrasonic wetting contact angle is lower than the non-ultrasonic contact angle. In addition, the time-variant effective ultrasonic energy has been quantitatively evaluated. The numerical expressions of thermodynamic variables are well verified by former ultrasonic spreading test results, which altogether provide an intrinsic explanation of the fast-decreasing contact angle of Al/SiC.     

液滴碰撞Janus颗粒球表面的行为特征

为研究液滴碰撞Janus颗粒(双亲性)球表面的独特行为特征,以粒径为5.0 mm铜球为材料制备了Janus颗粒,用直径为2.0 mm的液滴,在韦伯数(We)为2.7,10,20,30的测试情况下对Janus颗粒球表面进行了碰撞实验.结果表明:液滴碰撞Janus颗粒球表面后的运动可分为铺展、回缩、振荡和回弹4个过程.在不同We下,液滴碰撞Janus颗粒后的运动状态主要与表面润湿性相关,在Janus颗粒亲水侧表现为铺展特性且铺展系数γ随着时间t的增大而逐渐增大并趋于稳定;但在疏水侧,表现为回弹现象,铺展系数γ会出现类似"抛物线"形状;当液滴碰撞Janus颗粒球表面亲-疏水分界线时,液滴铺展和回弹同时发生.基于能量平衡和受力分析发现,液滴动能和表面能的互相转化是液滴铺展的关键,液滴会在重力、惯性力、表面张力、黏性力、接触力等力的综合作用下展现其独特的行为特征并最终达到平衡状态.     

非晶态合金表面的水润湿动力学

采用分子动力学模拟方法研究了改进的Simple pointcharge模型SPC/E水滴在Cu_(50)Zr_(50)非晶薄膜上的润湿行为和铺展过程.通过与CuZr(110)和(100)晶面对比研究发现,水滴在Cu_(50)Zr_(50)非晶薄膜表面上表现出较高的铺展速度.水滴在非晶合金表面的铺展过程中形成了明显的吸附层;而在晶态表面,水滴铺展前沿呈脚状形态.分析结果表明非晶表面的水分子在吸附层内呈现完全无序的单层排列方式,而在晶态表面,特别是(100)晶面,吸附层水分子呈双层有序排列.这种吸附层结构的差异导致了吸附层内水分子方向的差异:非晶表面吸附层内水分子方向倾向平行于表面,而晶态基底上吸附层内的水分子倾向于指向液滴内部.由此造成了非晶表面吸附层中的水分子与液滴内部以相对较弱的氢键相互作用,这使得上层水分子能够较容易扩散至吸附层前沿,促进液滴铺展.     

润滑膜全氟聚醚的稳定性

采用基于粗粒珠簧模型的分子动力学模拟方法，考察了非极性和极性全氟聚醚(perfluoropolyether， PFPE)膜在固体表面的稳定性. 随着时间推移，非极性PFPE膜的表面形貌没有明显变化，呈现稳定的状态；而强极性PFPE膜的部分润滑分子发生局域集聚，使润滑膜的表面粗糙度随时间而增大，呈现不稳定的状态. 通过比较具有不同极性端基PFPE润滑膜的表面形貌变化，结果发现：极性端基与极性端基的作用是导致润滑膜不稳定的根本原因，极性端基与固体表面的作用对润滑膜稳定性影响不大. 关键词： 全氟聚醚膜 分子动力学模拟 稳定性     

基于椭圆偏振显微镜的纳米级磁头润滑膜观测方法

针对磁头飞行导致液体润滑膜的转移研究以及润滑膜在磁头上的动态变化特性观测问题,基于改进的垂直物镜的椭圆偏振显微镜,提出起偏器相移方法的磁头表面润滑膜厚度计算模型,实现了润滑膜厚度的测量。实验以非极性润滑剂Z03覆盖的磁头为样品对椭圆偏振显微镜进行标定,以极性润滑剂Zdol4000作为样品,对其在磁头表面的去湿现象进行观察。该方法测量精度可达0.37 nm,分辨力约0.36 μm,可为其他纳米级薄膜观测提供一定的技术参考。     

受激布里渊散射介质——全氟聚醚的温度特性研究

受激布里渊散射(SBS)介质——全氟聚醚(PFPE)不仅具有低吸收高负载的SBS特性,还具有低的流点或高的沸点,可适合于较宽温度范围之内工作.通过分析PFPE的化学结构,对PFPE具有良好的SBS特性及独特物理化学特性进行了解释.在连续Nd:YAG种子注入激光系统中选用HT230,DET和HS260三种PFPE进行了不同温度下SBS特性研究.结果表明,PFPE不仅具有良好的SBS特性,还可以在低温或高温条件下工作,这为不同温度下研究SBS相位共轭镜打下了良好的基础.     

Pb液滴在Ni基底润湿铺展行为的分子动力学模拟

采用分子动力学方法研究了Pb液滴在Ni(100)晶面、(110)晶面和(111)晶面的铺展润湿行为. 结果表明: Pb液滴在Ni(100)及(111)基底上的润湿铺展现象呈各向同性, 而在Ni(110)基底上的润湿铺展现象呈明显的各向异性, 且这种各向异性源于Ni(110)晶面点阵结构上Pb原子沿不同晶向的扩散机制及速度的明显差异; Pb液滴在Ni(111)晶面上铺展时, 未发生表面合金化, 液滴铺展动力学描述近似满足 R² ∝ t, 而液滴在(100)晶面和(110)晶面上铺展时表面产生合金化现象, 铺展动力学关系近似满足 R⁴ ∝ t, 且液滴在(100)晶面上的铺展速度高于(110)晶面上的铺展速度. 关键词： 分子动力学 润湿各向异性 铺展膜 扩散机制     

磁盘润滑膜全氟聚醚的分子动力学模拟研究

纳米润滑膜全氟聚醚(perfluoropolyether，简称PFPE)在固体表面的结构和迁移特性对于计 算机磁盘磁头驱动系统的可靠性具有重要的作用. 采用基于粗粒珠簧模型的分子动力学模拟 方法，考察了不同壁面和端基极性对于PFPE膜静态特性（如分子构型、单体密度分布、端基 密度分布）以及动态特性（如自扩散系数）的影响. 静态特性的模拟结果表明，非极性PFPE 膜在壁面附近具有单层厚度为一个单体直径的层状结构，而极性PFPE膜则具有复杂的层状结 构. 动态特性的模拟结果表明，PFPE膜的扩散能力因壁面作用而增强并因端基极性作用而减 弱. 关键词： 全氟聚醚膜 分子动力学模拟 薄膜润滑 固液界面结构     

GaN nucleation on (0 0 0 1)-sapphire via ion-induced nitridation of gallium

The growth of epitaxial GaN films on (0 0 0 1)-sapphire has been investigated using X-ray photoelectron spectroscopy (XPS) and low energy electron diffraction (LEED). In order to investigate the mechanism of the growth in detail, we have focused on the nitridation of pre-deposited Ga layers (droplets) using ion beam-assisted molecular beam epitaxy (IBA-MBE). Comparative analysis of XPS core-level spectra and LEED patterns reveals, that nitride films nucleate as epitaxial GaN islands. The wetting of the surface by GaN proceeds via reactive spreading of metallic Ga, supplied from the droplets. The discussed growth model confirms, that excess of metallic Ga is beneficial for GaN nucleation.     

Effects of pressure and temperature on the isothermal bulk modulus of CaO

Molecular dynamics (MD) simulations have been performed to investigate the effects of pressure and temperature on the isothermal bulk modulus of CaO using pair-wise interactions that include polarization effects through the shell model (SM). The dependence of isothermal bulk modulus B_T of CaO on the compression ratio V/V₀ and pressure P have been obtained from MD runs at T=300 K, and compared with the available experimental data and other theoretical results. A good agreement between theory and experiment is obtained. Meanwhile, B_T dependence on temperature T at zero pressure is investigated. At extended pressure and temperature ranges, SM-MD method has also been carried out for predicting the P-V-T equation of state and isothermal bulk modulus at different temperatures along the isotherms 0, 1000, 2000, 3000, and 4000 K, and at different pressures along the isobars 5, 15, 30, 40, and 50 GPa for CaO, respectively.     

Hetero-phase fluctuations in the pre-melting region in ionic crystals

The theory of the pre-melting phenomena in ionic crystals on the basis of the concept of the hetero phase fluctuation has been applied to KCl and AgCl crystal. The large scale molecular dynamics simulations (MD) in KCl and AgCl crystals are also performed to examine the ionic configuration in premelting region in the vicinity of their melting points. The size of the liquid like clusters are estimated by the theory and MD. The structural features of liquid like clusters are discussed by MD results using the Lindemann instability condition. The ionic conductivities in the pre-melting region are also discussed on the same theoretical basis.     

电场下液滴合并自弹跳行为的分子动力学研究

在工程上通常利用滴状冷凝提高冷凝换热效率、进而强化传热。而当冷凝液滴发生合并自弹跳时,冷凝换热系数是传统滴状冷凝的1.3至1.5倍,因此液滴合并自弹跳现象对冷凝传热强化的贡献是非常大的。一些宏观实验和理论研究表明,加入外电场能进一步促进冷凝液滴合并自弹跳的频率和高度,但在纳米尺度下是否仍遵守这一规律还未可知,因此本文使用分子动力学模拟方法,探究了在超疏水表面上电场的方向和强度对纳米纯水液滴合并自弹跳行为的影响,模拟结果表明垂直向上方向电场会抑制液滴合并自弹跳,垂直向下方向存在一个电场促进弹跳的区间,在此区间内电场强度越大,弹跳速度越大.     

Sol–gel derived zinc oxide films: Effect of deposition parameters on structure, microstructure and photoluminescence properties

ZnO films were prepared by sol–gel method and deposited onto glass substrates with spin coating system. XRD patterns and FESEM analysis were used to investigate the effect of deposition parameters such as spin speed and molar concentration on the crystallinity and surface morphology of the films. XRD patterns show that ZnO films are polycrystalline with type-wurtzite hexagonal structure. The film which is deposited at 4000 rpm and with 0.5 M sol has the best crystallinity. The FESEM micrographs showed that the surface morphology of the films was not significantly affected from the spin speed. FESEM micrographs showed that the crystallite sizes of 1000, 4000 and 5000 rpm are almost same. But 2000 and 3000 rpm have lower crystallite sizes than the others. Also, the amount of voids in the 1 M was found higher. The effect of spin speed and molar concentration on the optical properties of ZnO films was investigated by PL spectroscopy. The electrical properties of the ZnO films were investigated by using two probe methods in dark. The highest conductivity values were obtained for ZnO films prepared by 4000 spin speed and 0.5 M of concentration.     

分子量对氟苯-聚-α-甲基苯乙烯乳液固化速率的影响

为研究分子量对聚-α-甲基苯乙烯(PAMS)空心微球的乳液微封装制备过程中乳液固化速率的影响,实验采用分子量为300~800kg·mol-1的3种PAMS作为油相,测量在聚乙烯醇(PVA)和聚丙烯酸(PAA)两种外水相环境下,PAMS/氟苯(FB)乳液直径、油相浓度和FB扩散通量随固化时间的变化。结果表明,随PAMS分子量减小,PAMS油相浓度上升趋势变慢,FB扩散通量的峰值在分子量为300kg·mol-1时达到最小。因此,可通过降低PAMS分子量的方式来延长乳液的固化时间,从而降低FB的扩散速率,使乳液有足够时间调整形变有利于获得良好的微球球形度。     

The fusion of ethylene oxide polymers

Summary Calorimetric measurements by DSC technique have been made in pure polyethylene glycol (PEG) and oxide (PEO) polymers having a very wide molecular-weight range (from 600 to 4000 000) and in PEO (MW 600 000)-NaSCN complexes. It was found that the melting temperature increases with increasing molecular weight, ranging from 293 K in the polymer with MW=600 to 340 K in that with MW=4000 000. The behaviour of the heats of fusion with increasing molecular weight reflects the trend expected in systems, in which the increase of the main chain length produces a relevant growth of the degree of crystallinity. A distinct maximum of the heat of fusion has been found at about MW=10000, this result being an evidence of the high amount of crystalline regions building up the structure of that system. The dependence of the melting temperature on molecular weight has been nicely accounted for by using the expression of Flory, deduced from the statistical theory of polymers having the most probable molecular-weight distribution. The addition of sodium thiocyanate to PEO modifies the morphology of the host polymer and, for salt concentrations higher than 0.03 molar fraction, gives rise to the formation of a PEO-salt crystalline complex characterized by a high melting temperature. Paper presented at the I International Conference on Scaling Concepts and Complex Fluids, Copanello, Italy, July 4–8, 1994.     

Surface plasmon resonance study of the spreading of a liquid-crystal smectic- a droplet on a gold substrate

We report a study of the spreading of liquid-crystal smectic- A droplets which completely wet a gold substrate. After the initial spreading of a molecular precursor layer, the droplets develop a complex terraced structure consisting of several monolayers and one bilayer spreading at different rates. During the late stage of spreading the droplet height decreases via a series of layer-by-layer shrinkages until a final state is reached which consists of a single dense monolayer.     

单晶ZnO纳米线的合成和生长机理研究

用化学气相输运(CVT)方法合成了直径在20～120nm呈单晶结构的ZnO纳米线.利用场发射扫描电 镜(FESEM)、高分辨透射电镜(HRTEM)以及选区电子衍射(SAED)等技术对ZnO纳米线的生长机理和结构进行 了系统研究,结果表明,纳米线的成核与Au Zn合金催化颗粒的饱和度有直接的关系,先饱和的颗粒上纳米线首 先成核.纳米线顶端合金颗粒组成的变化是导致纳米线生长终止的重要原因,大量纳米线的生长不是同时进行 的.本工作提供了支持纳米线气液固(V L S)生长机理的新实验证据,提出了氧化物纳米线的生长机理.     

Water droplets interaction with super-hydrophobic surfaces

Static and dynamic behavior of water droplets on various super-hydrophobic (SH) surfaces were investigated. First, SH plant leaves were used as samples and we found out that surface nanostructure has a great influence on the droplets dynamic behavior. Then, we made biomimetic structures by depositing SH films through microwave-plasma enhanced chemical vapor deposition (MPECVD). Next, SH surfaces were fabricated by covering previously roughened SiOx films with self-assembled monolayers (SAMs). The substrates were then charged with static electricity, and water droplets falling on tilted charged surfaces leaped up or run uphill at high speeds, proving that not only the surface nanostructure but also its chemical endgroups have a great effect on the water droplets motion on SH surfaces.     

Patterning of polypyrrole using a fluoropolymer as an adsorption-protecting molecule

Patterning of the conducting polymer polypyrrole (PPy) was achieved using perfluoropolyether (PFPE) as a mask material. The fluoropolymer PFPE has both hydrophobic and oleophobic properties that allowed the generation of passivated patterns against PPy deposition. We exploited these properties to achieve the selective micropattern deposition of PPy, by simple chemical oxidation in an aqueous solution. Using a microcontact printing method, circle patterns with exposed carboxyl groups were prepared, while other region was protected by PFPE. Chemical oxidation of PPy on the patterned substrate resulted in selective deposition of PPy onto only the carboxylate-terminated regions, with little deposition on the PFPE layer. Cross-sectional analysis of the pattern revealed that the PFPE layer would form a hole-like structure around the carboxylate-terminated surfaces, with PPy deposition only in the holes. The PFPE layer had little influence on surface smoothness, compared to other self-assembled monolayers. These results suggest that PFPE can be used as a protective material for the surface modification and patterning of various materials.