Langevin dynamics of an interface near a wall

We study dynamical contact angles and precursor films using Langevin dynamics for SOS type models, near a wall which favors spreading. We first solve exactly the Gaussian model and discuss various asymptotic regimes. This is only appropriate to partial wetting. We then consider more general models. Using local equilibrium and scaling arguments, we derive the shape of the dynamical profile and the speed of the precursor film which exists when the spreading coefficient is strictly positive. Long-range potentials lead to a layered structure of the precursor film. We also consider the case of a meniscus in a capillary.     

剪切变稀液滴撞击不同浸润性壁面的数值模拟研究

基于有限元法,采用水平集方法捕捉相界面的移动,构建了液滴撞击固体壁面的数值模型.通过修正的幂律模型描述流体的非牛顿剪切变稀特性,探讨了剪切变稀特性对液滴撞击固体壁面后铺展行为的影响,分析了撞击不同浸润性壁面时剪切变稀特性对液滴撞击壁面行为的影响差异.研究结果表明:随着幂律指数m的减小,液滴撞击过程中的黏性耗散减小,液滴的形貌变化及无量纲参数变化更为显著.接触角为55°的情况下:当m降低至0.85时,液滴铺展过程中开始出现显著区别于牛顿流体液滴的振荡现象;当m降低至0.80时,液滴在回缩过程中会出现中心液膜断裂的情况.接触角为100°时,剪切变稀液滴均会出现振荡行为,振荡幅度随着m的减小而增大.接触角为160°时,牛顿流体液滴与剪切变稀液滴均会在回缩过程中弹起,但剪切变稀液滴的弹起速度更快.此外,基于数值计算结果,本文提出了接触角为55°情况下剪切变稀液滴撞击壁面后的最大无量纲铺展直径预测模型.     

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     

Simulation of impact of a hollow droplet on a flat surface

Despite many theoretical and experimental works dealing with the impact of dense continuous liquid droplets on a flat surface, the dynamics of the impact of hollow liquid droplets is not well addressed. In an effort to understand dynamics of the hollow droplet impingement, a numerical study for the impact of a hollow droplet on a flat surface is presented. The impingement model considers the transient flow dynamics during impact and spreading of the droplet using the volume of fluid surface tracking method (VOF) coupled with the momentum transport model within a one-domain continuum formulation. The model is used to simulate the hydrodynamic behaviour of the impact of glycerin hollow droplet. It is found that the impact and spreading of the hollow droplet on a flat surface is distinctly different from the conventional dense droplet and has some new hydrodynamic features. A phenomenon of formation of a central counter jet of the liquid is predicted. With the help of simulations the cause of this phenomenon is discussed. Comparison of the predicted length of the central counter jet and the velocity of the counter jet front shows good agreements with the experimental data. The influence of the droplet initial impact velocity and the hollow droplet shell thickness on the impact behaviour is highlighted.     

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.     

Isobar-hole doorway states and π-16O scattering

We describe and apply the isobar-hole approach to intermediate energy pion-nucleus reactions. Pion propagation, nucleon and isobar binding, Pauli restrictions and Δ propagation are calculated explicitly within a shell model framework. Intermediate coupling to multihole channels, for example through pion absorption, is treated phenomenologically through an isobar spreading potential. We find strongly collective Δ-hole states, leading to a reformulation of the approach in an extended schematic model. This entails systematic construction of a Δ-hole doorway state basis within which the Δ-hole propagator is evaluated. We find that this doorway space can be truncated at very low dimensionality while preserving accuracy, thereby simplifying the calculations appreciably. We make a detailed comparison between the theoretical results and recent data for π⁺ — ¹⁶O scattering in the pion energy range 50–340 MeV. Nonresonant πN interactions and the π-nucleus Coulomb interaction are included in the calculations. The data is reproduced quite well both below and in the resonance region, and we discuss in detail the role of various dynamical mechanisms. Above the resonance, the calculations are far less successful. We discuss possible shortcomings, stressing the role of inclusive pion-nucleus reactions for revealing the important dynamics. As a test of the Δ spreading potential used for describing elastic scattering, we calculate the total cross section for pion absorption. The result agrees reasonably well with the available data.     

Surface wetting of liquid nanodroplets: droplet-size effects

The spreading of liquid nanodroplets of different initial radii R0 is studied using molecular dynamics simulation. Results for two distinct systems, Pb on Cu(111), which is nonwetting, and a coarse-grained polymer model, which wets the surface, are presented for Pb droplets ranging in size from approximately 55,000 to 220,000 atoms and polymer droplets ranging in size from approximately 200,000 to 780 000 monomers. In both cases, a precursor foot precedes the spreading of the main droplet. This precursor foot spreads as r(2)(f)(t) = 2D(eff)t with an effective diffusion constant that exhibits a droplet-size dependence D(eff) approximately R(1/2)(0). The radius of the main droplet r(b)(t) approximately R(4/5)(0) is in agreement with kinetic models for the cylindrical geometry studied.     

Pulsated free jets with polydisperse spray injection: Experiments and numerical simulations

In the present contribution, we consider acoustically pulsated free jets with a polydisperse spray injection in an axisymmetrical configuration. The acoustic excitation creates periodical large vortical structures, which are representative of the dynamics of gaseous flows in more complex configurations, and a strong interaction with the injected spray. In this context, we provide a series of detailed experimental measurements using laser diagnostics; we analyze droplet size distributions, associated size-conditioned dynamics and evaporation, for three liquids, leading to various droplet preferential concentrations due to the vortices. Besides the achievements in terms of diagnostics, we use the Eulerian multi-fluid model and dedicated robust numerical schemes in order to conduct simulations in the chosen configuration. Detailed comparisons between numerical simulations and experimental measurements are provided in terms of spray velocity and number density. Size-conditioned preferential concentration of both non-evaporating and evaporating sprays are observed and reproduced by the numerical simulations, which eventually yields a validation of the proposed model.     

Hybrid phase transitions of spreading dynamics in multiplex networks

In this paper, we study the spreading dynamics of social behaviors and focus on heterogenous responses of individuals depending on whether they realize the spreading or not. We model the system with a two-layer multiplex network, in which one layer describes the spreading of social behaviors and the other layer describes the diffusion of the awareness about the spreading. We use the susceptible-infected-susceptible (SIS) model to describe the dynamics of an individual if it is unaware of the spreading of the behavior. While when an individual is aware of the spreading of the social behavior its dynamics will follow the threshold model, in which an individual will adopt a behavior only when the fraction of its neighbors who have adopted the behavior is above a certain threshold. We find that such heterogenous reactions can induce intriguing dynamical properties. The dynamics of the whole network may exhibit hybrid phase transitions with the coexistence of continuous phase transition and bi-stable states. Detailed study of how the diffusion of the awareness influences the spreading dynamics of social behavior is provided. The results are supported by theoretical analysis.     

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.     

Self-diffusion and ‘visited’ surface in the droplet condensation problem (breath figures)

We study experimentally and theoretically new aspects of condensation, growth and coalescence of droplets on a substrate. We address in particular the dynamics of a ‘marked’ droplet which undergoes coalescences with neighbouring droplets. We find that the number of coalescences of the droplet grows as log t (t is time) and that the traveled distance increases as 〈R(t)〉, the average radius of the droplets at time t. The fraction of the surface which was never covered by any droplet (an important quantity for applications, such as drug spreading or surface decontamination), decays as t^−θ, showing that completion occurs only slowly. Heuristic arguments, accurate numerical simulations on simplified models (which neglect polydispersity) and an exact solution reported elsewhere [A. Bray, B. Derrida and C. Godréche, Europhys. Lett. 27 (1994) 175] strongly support these findings, and show that this power law decay is a generic feature, common to many different situations. Finally, the contour of the ensemble of ‘dry’ sites appears fractal with dimension $\text{d}{}_{\mathrm{ƒ}}\text{⋍ 1.22}$, an experimental result not reproduced by the simplified models.     

基于范德瓦尔斯表面张力模式液滴撞击疏水壁面过程的研究

液滴撞击疏水壁面过程的研究在介观流体力学和微流体作用材料科学的研究中具有重要的理论意义和工程价值. 论文在SPH方法中引入范德瓦尔斯状态方程处理液滴表面张力, 考虑流体粒子之间远程吸引, 近程排斥的内部作用力, 提出了流体粒子与疏水壁面粒子间势能函数与表面张力相结合的作用模式. 通过模拟真空条件下两个静止的等体积液滴相互融合的过程, 验证了计算模式在模拟液滴的表面张力中的有效性. 采用该模式模拟的液滴撞击疏水壁面过程, 不仅能够有效地模拟液滴撞击壁面后的变形过程, 而且清晰地模拟出液滴的回弹、腾空以及二次撞壁现象的完整过程. 模拟结果与液滴撞击疏水壁面的实验结果以及VOF模拟结果符合较好, 表明本文所提出的表面张力和疏水壁面作用力处理模式对模拟液滴撞壁过程具有实际应用价值.     

Conservative Langevin dynamics of solid-on-solid interfaces

We study the dynamics of an interface between two phases in interaction with a wall in the case when the evolution is dominated by surface diffusion. For this, we use an SOS model governed by a conservative Langevin equation and suitable boundary conditions. In the partial wetting case, we study various scaling regimes and show oscillatory behavior in the relaxation of the interface toward its equilibrium shape. We also consider complete wetting and the structure of the precursor film.     

低温光滑壁面上水滴撞击结冰行为

采用高速摄像技术测试低温光滑壁面上水滴撞击结冰过程, 分析了撞击速度、壁面温度和材料热导率对水滴撞击铺展、振荡及结冰行为的影响规律. 结果表明, 低温壁面造成水滴最大铺展直径缩小, 且结冰时间随温度降低而缩短; 当撞击We数提高时, 水滴最大铺展直径增大, 而振荡和结冰时间减小; 同时材料热导率越高, 最大铺展直径越小, 结冰越迅速. 另外, 从热力学角度推导出水滴撞击结冰时间的理论公式, 预测误差<5.3%.     

Droplet actuation induced by coalescence: Experimental evidences and phenomenological modeling

This paper considers the interaction between two droplets placed on a substrate in immediate vicinity. We show here that when the two droplets are of different fluids and especially when one of the droplet is highly volatile, a wealth of fascinating phenomena can be observed. In particular, the interaction may result in the actuation of the droplet system, i.e. its displacement over a finite length. In order to control this displacement, we consider droplets confined on a hydrophilic stripe created by plasma-treating a PDMS substrate. This controlled actuation opens up unexplored opportunities in the field of microfluidics. In order to explain the observed actuation phenomenon, we propose a simple phenomenological model based on Newton’s second law and a simple balance between the driving force arising from surface energy gradients and the viscous resistive force. This simple model is able to reproduce qualitatively and quantitatively the observed droplet dynamics.     

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.     

The earthquakes network: the role of cell size

It is demonstrated by molecular dynamics simulations that liquids interacting via the Buckingham potential are strongly correlating, i.e., have regions of their phase diagram where constant-volume equilibrium fluctuations in the virial and potential energy are strongly correlated. A binary Buckingham liquid is cooled to a viscous phase and shown to have isomorphs, which are curves in the phase diagram along which structure and dynamics in appropriate units are invariant to a good approximation. To test this, the radial distribution function, and both the incoherent and coherent intermediate scattering function are calculated. The results are shown to reflect a hidden scale invariance; despite its exponential repulsion the Buckingham potential is well approximated by an inverse power-law plus a linear term in the region of the first peak of the radial distribution function. As a consequence the dynamics of the viscous Buckingham liquid is mimicked by a corresponding model with purely repulsive inverse-power-law interactions. The results presented here closely resemble earlier results for Lennard-Jones type liquids, demonstrating that the existence of strong correlations and isomorphs does not depend critically on the mathematical form of the repulsion being an inverse power law.     

水滴撞击结冰过程的分子动力学模拟

利用三维分子动力学模拟方法,研究了纳米尺度水滴撞击冷壁面的结冰过程.数值模拟中,统计系统采用微正则系综,势能函数选用TIP4P/ice模型,温度校正使用速度定标法,牛顿运动方程的求解采用文莱特算法,水滴内部结冰过程则通过统计垂直方向水分子温度分布来判定.研究发现,当冷壁面温度降低时,水滴完全结冰的时间减小,但水滴降至壁面温度的时间却增大;同时随着壁面亲水性降低,水滴内部热传递速度减慢(尤其是冷壁面与水滴底端分子层间),水滴内部温度趋于均匀,但水滴完全结冰时间延长.