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.     

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     

The spreading behaviour of perfluoropolyether droplets on solid surfaces

The spread of perfluoropolyether （PFPE） droplets on solid surfaces has been measured from the top-down view through a microscope system. Effects of substrates, molecular weight and end-group functionality on spreading of the PFPE droplets have been studied experimentally and the results were compared with those by molecular dynamics （MD） simulations. Silicon wafer and diamond-like carbon （DLC） substrates were used to study the effect of substrates on spreading. Two types of PFPE, Z-dol and Z-tetraol, with the same chain structure and various molecular weights （2000 and 4000 g/mol） were employed in experiments. Effect of molecular weight has been investigated through comparing the spreading of Z-dol 2000 and Z-dol 4000, and it is found that the increase of molecular weight will decrease the mobility of PFPE. Comparison between spreading of Z-dol and Z-tetraol of the same molecular weight proved that functional end group plays a significant role on the spreading of PFPE, which confirmed the MD simulation results.     

纳米级润滑膜分子排列取向的拉曼光谱表征技术

利用激光拉曼散射技术,对剪切作用下受限于钢球与石英盘之间的纳米级液晶5 CB的分子排列取向进行研究. 结果表明,在特定的实验条件下,可以得到高信噪比的纳米级润滑膜的拉曼散射信号(20∶1). 同时发现,当激光偏振方向与剪切运动方向平行(垂直)时,所得拉曼信号强度达到最大(小)值,表明纳米级液晶5 CB分子在剪切诱导作用下,沿剪切运动方向趋于定向排列. 另外,当钢球与石英盘之间的剪切速度逐渐增大时,受限的纳米级液晶5 CB的拉曼信号强度也逐渐增大. 最后,利用根据相对光强干涉原理研制的纳米膜厚测量仪对纳米级 关键词： 薄膜润滑 分子排列取向 拉曼散射     

TiAl合金薄膜在冷却过程中结构变化的原子尺度计算研究

采用基于嵌入原子势模型的分子动力学方法模拟了熔融TiAl合金薄膜分别在急冷降温和连续降温两个冷却过程中微观结构的变化.通过应用原子平均能量、对分布函数和键对分析技术等对薄膜内原子局域结构进行的分析. 研究表明,在降温过程中,薄膜内局域结构出现分阶段变化的特点.在急冷降温过程中,薄膜结构的变化可以分为3个阶段,而在连续降温过程中,薄膜内局域结构的变化分为2个阶段. 关键词： 分子动力学 TiAl合金 薄膜 计算机模拟     

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     

固体表面液滴铺展与润湿接触线的移动分析

液滴在固体表面上的铺展行为与润湿特性对许多工业生产过程的研究具有重要意义.根据液滴在光滑表面上的受力情况,建立了液滴平壁铺展的动力学模型.应用润滑近似方法和二维Navier-Stokes方程,建立了液滴沿理想表面铺展的动量和连续性方程.根据建立的方程,应用数值解法求解并详细分析了液滴在铺展过程中膜厚、接触线铺展半径以及铺展速度随时间的变化关系.研究结果表明:液滴的铺展过程可分为扩展和收缩两个阶段,铺展过程伴随着表面能、动能以及各种势能的相互转化,液滴最终的铺展半径大小由固体基面固有的润湿特性所决定;液滴在铺展过程中出现的"坍塌效应"与弯曲液面处的Laplace压力差有关;铺展半径随时间变化的标定律近似满足"1/7"次方标度律.     

界面氢键对受限水结构和动态特性的影响

应用反应力场分子动力学方法, 模拟了水限制在全羟基化二氧化硅晶体表面间的弛豫过程, 研究了基底表面与水形成的界面氢键, 及其对受限水结构和动态特性行为的影响. 当基底表面硅醇固定时, 靠近基底表面水分子中的氧原子与基底表面的氢原子形成强氢键, 这使得靠近表面水分子中的氧原子比对应的氢原子更靠近基底表面, 从而水分子的偶极矩远离表面. 当基底表面硅醇可动时, 靠近基底表面水分子与基底表面原子形成两种强氢键, 一种是水分子中的氧原子与表面的氢原子形成的强氢键, 数量较少, 另一种是水分子中的氢原子与表面的氧原子形成的强氢键, 数量较多, 这使得靠近表面水分子中的氢原子比对应的氧原子更靠近表面, 从而水分子的偶极矩指向表面. 在相同几何间距下, 当基底表面硅醇可动时, 表面的活动性使得几何限制作用减弱, 导致了受限水分层现象没有固定表面限制下的明显. 此外, 固定表面比可动表面与水形成的界面氢键作用较强, 数量较多, 导致了可动表面限制下水的运动更为剧烈.     

Modelling the effect of heterogeneous vaccination on metapopulation epidemic dynamics

Vaccination as an epidemic control strategy has a significant effect on epidemic spreading. In this paper, we propose a novel epidemic spreading model on metapopulation networks to study the impact of heterogeneous vaccination on epidemic dynamics, where nodes represent geographical areas and links connecting nodes correspond to human mobility between areas. Using a mean-field approach, we derive the theoretical spreading threshold revealing a non-trivial dependence on the heterogeneity of vaccination. Extensive Monte Carlo simulations validate the theoretical threshold and also show the complex temporal epidemic behaviours above the threshold.     

Time-dependent thermodynamic properties of the Ising model from damage spreading

The relationship between damage spreading and static thermodynamic properties in the Ising model developed by Coniglioet al. is here extended to include time-dependent thermodynamic quantities. We exploit this new result to measure the time-dependent spin correlation function from damage spreading in the Ising model with heat bath and Glauber dynamics. Until now, only static thermodynamic quantities have been correctly determined from damage spreading, and even then, only with heat bath dynamics. We also show that there are significant differences between the kinetics of damage spreading as found in heat bath and Glauber dynamics.     

Damage spreading in a single-component irreversible reaction process: Dependence of the system's immunity on the Euclidean dimension

The spreading of a globally distributed damage, created in the stationary regime, is studied in a single-component irreversible reaction process, i.e., the BK model [Browne and Kleban,Phys. Rev. A 40, 1615 (1989)]. The BK model describes one variant of the A+AA₂ reaction process on a lattice in contact with a reservoir of A species. The BK model has a single parameter, namely the rate of arrival of A species to the lattice (Y). The model, exhibits an irreversible phase transition between a stationary reactive state with production of A₂ species and a poisoned state with the lattice fully covered by A species. The transition takes place at critical points (Y _C ) which solely depend on the Euclidean dimensiond. It is found that the system is immune ford=1 andd=2, in the sense that even 100% of initial damage is healed within a finite healing period (T _H ). Within the reactive regime,T _H diverges when approachingY _C according toT _H (Y _C –Y)^–, with 1.62 and 1.08 ford=1 andd=2, respectively. Ford=3 a frozen-chaotic transition is found close toY _s 0.4125, i.e., well inside the reactive regime 0YY _C 0.4985. Just atY _S the damageD(t) heals according toD(t) t ^–, with 0.71. For the frozen-chaotic transition atd=3 the order parameter critical exponent 0.997 is determined.     

Simulation of grain boundary effect on characteristics of ZnO thin film transistor by considering the location and orientation of grain boundary

The grain boundaries (GBs) have a strong effect on the electric properties of ZnO thin film transistors (TFTs). A novel grain boundary model was developed to analyse the effect. The model was characterized with different angles between the orientation of the grain boundary and the channel direction. The potential barriers formed by the grain boundaries increase with the increase of the grain boundary angle, so the degradation of the transistor characteristics increases. When a grain boundary is close to the drain edge, the potential barrier height reduces, so the electric properties were improved.     

Effect of twin boundary on nanoimprint process of bicrystal Al thin film studied by molecular dynamics simulation

The effects of a twin boundary(TB) on the mechanical properties of two types of bicrystal Al thin films during the nanoimprint process are investigated by using molecular dynamics simulations.The results indicate that for the TB direction parallel to the imprinting direction,the yield stress reaches the maximum for the initial dislocation nucleation when the mould directly imprints to the TB,and the yield stress first decreases with the increase of the marker interval and then increases.However,for the TB direction perpendicular to the imprinting direction,the effect of the TB location to the imprinting forces is very small,and the yield stress is greater than that with the TB direction parallel to the imprinting direction.The results also demonstrate that the direction of the slip dislocations and the deformation of the thin film caused by spring-back are different due to various positions and directions of the TB.     

MgO（001）表面上沉积MgO薄膜过程的分子动力学模拟

采用分子动力学方法模拟了MgO分子连续沉积于MgO（001）表面上的薄膜生长过程,分析了衬底温度和分子入射能对MgO分子在衬底表面上的扩散能力以及对衬底表面覆盖率的影响.模拟结果表明,随着衬底温度的升高,在衬底表面上沉积的MgO分子扩散能力增强,MgO薄膜层中空位缺陷变少.低温下,分子入射能的增大有助于提高衬底表面覆盖率;高温下,表面覆盖率随入射能增大到3.0 eV时达到最大值,入射能继续增大,表面覆盖率减小. 关键词： MgO薄膜生长 分子动力学 计算机模拟 表面扩散     

气相沉积法制备聚酰亚胺薄膜的热环化研究

采用两种单体同时蒸发沉积聚合方法制备得到聚酰亚胺（PI）薄膜。对不同温度下和不同恒温时间的聚酰胺酸（PAA）薄膜进行了红外分析,将300 ℃恒温3 h以上的薄膜脱膜,用白光干涉仪测量了PI薄膜热环化前后表面质量。采用热重分析仪在不同升温速率条件下对薄膜进行了分析。结果表明,在热环化过程中,随着温度增加亚胺化程度逐渐增加。在300 ℃时随着恒温时间增加亚胺化程度逐渐增加,恒温3 h以上薄膜亚胺化较为完全,可以获得完整且不易破损的自支撑薄膜。在热环化过程中,升温速率较低时薄膜的亚胺化程度在低温区转化率提高,过量单体蒸发更完全,故一般选择较小的升温速率,约10 ℃/min甚至更低。采用上述热环化工艺得到了亚胺化程度较高且不易破损的PI薄膜,其表面均方根粗糙度为9.8 nm。     

超薄膜生长的Monte Carlo模拟研究

利用Monte Carlo(MC)方法模拟研究了薄膜生长的初始阶段岛的形貌和岛的尺寸与基底温度和入射粒子剩余能量之间的关系.模型中考虑了粒子的沉积、吸附粒子的扩散和蒸发等过程.结果表明当基底温度从200K变化到260K时,岛的形貌经历了一个从分散生长逐渐过渡到分形生长的过程,并且在较低温度(200K)下,随入射粒子剩余能量的增加,岛的形貌也经历了同样的变化过程.进一步研究证明,随着基底温度的升高或入射粒子剩余能量的增加,沉积粒子的扩散能力显著增强,从而使岛的形貌发生了改变.     

Magnetization reversal process in Fe/Si (001) single-crystalline film investigated by planar Hall effect

A planar Hall effect(PHE) is introduced to investigate the magnetization reversal process in single-crystalline iron film grown on a Si(001) substrate.Owing to the domain structure of iron film and the characteristics of PHE,the magnetization switches sharply in an angular range of the external field for two steps of 90° domain wall displacement and one step of 180°domain wall displacement near the easy axis,respectively.However,the magnetization reversal process near the hard axis is completed by only one step of 90° domain wall displacement and then rotates coherently.The magnetization reversal process mechanism near the hard axis seems to be a combination of coherent rotation and domain wall displacement.Furthermore,the domain wall pinning energy and uniaxial magnetic anisotropy energy can also be derived from the PHE measurement.     

Ab initio path-integral molecular dynamics and the quantum nature of hydrogen bonds

The hydrogen bond(HB) is an important type of intermolecular interaction, which is generally weak, ubiquitous,and essential to life on earth. The small mass of hydrogen means that many properties of HBs are quantum mechanical in nature. In recent years, because of the development of computer simulation methods and computational power, the influence of nuclear quantum effects(NQEs) on the structural and energetic properties of some hydrogen bonded systems has been intensively studied. Here, we present a review of these studies by focussing on the explanation of the principles underlying the simulation methods, i.e., the ab initio path-integral molecular dynamics. Its extension in combination with the thermodynamic integration method for the calculation of free energies will also be introduced. We use two examples to show how this influence of NQEs in realistic systems is simulated in practice.     

生长初期Ta膜的表面动态演化行为

用磁控溅射方法在单晶Si衬底上沉积膜厚为15—250nm的Ta膜.基于原子力显微镜获得的薄膜表面形貌，用动力学标度理论量化表征薄膜表面动态演化行为.结果表明：当膜厚d<50nm时，薄膜生长指数β≈0.17，而d>50nm后β≈0.45；随着d增加，粗糙度指数α由0.24逐渐增加到0.69，且在d>50nm后趋于稳定.Ta膜的表面动态演化行为揭示了其由小岛聚合结构向连续膜演化的生长过程.与自阴影等非局域效应引起的非稳定行为不同的是，当d<50nm时，薄膜表面动态演化的非稳定行为来源于生长初期的小岛聚合，表面小岛沿膜面切向的生长优于沿法向的生长.随着d继续增加，薄膜以连续膜形式生长，表面动态演化趋于稳定.     

The effect of deposition temperature on the intermixing and microstructure of Fe/Ni thin film

The physical vapour deposition of Ni atoms on α-Fe(001) surface under different deposition temperatures were simulated by molecular dynamics to study the intermixing and microstructure of the interfacial region. The results indicate that Ni atoms hardly penetrate into Fe substrate while Fe atoms easily diffuse into Ni deposition layers. The thickness of the intermixing region is temperature-dependent, with high temperatures yielding larger thicknesses. The deposited layers are mainly composed of amorphous phase due to the abnormal deposition behaviour of Ni and Fe. In the deposited Ni-rich phase, the relatively stable metallic compound B₂ structured FeNi is found under high deposition temperature conditions.