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.     

微液滴动力学特性的耗散粒子动力学模拟

对传统的耗散粒子动力学方法进行了改进.改进的耗散粒子动力学方法采用了包含远程吸引力和近距排斥力的保守力势函数,从而使得用耗散粒子动力学方法模拟多相流动成为可能.应用改进的耗散粒子动力学方法,对微尺度下液滴的形成及液滴在微重力下的大幅度振荡变形进行了数值模拟.计算结果表明,改进的耗散粒子动力学(DPD)方法能够有效地描述微尺度下液滴的动力学特性,对研究复杂流体多相流动有着重要的意义. 关键词： 多相流 微液滴 耗散粒子动力学(DPD)方法 保守力势函数     

微粗糙结构表面液滴浸润特性的多体耗散粒子动力学研究

超疏水表面因其优异的自洁作用一直是表面科学领域关注的重点.本文使用多体耗散粒子动力学(many-body dissipative particle dynamics, MDPD)方法模拟研究了不同粗糙结构下液滴的浸润特性, 并与Cassie-Baxter理论进行了对比. 研究使用了一种具有长吸短斥作用的流固作用函数来获得不同的液滴浸润性, 并利用一种简洁的数值方法来测量接触角. 模拟结果表明本研究方法能够稳定地捕捉到液滴在粗糙表面的静态和动态特性. 模拟了粗糙结构对三相接触线运动的黏滞作用, 与物理实验结果相符合, 表明Cassie-Baxter理论在实际应用中尚存在一定局限性. 研究分析了在动态铺展过程中的能量转化关系, 并指出在低值表面容易引起液滴反弹.     

疏水表面蒸发液滴下气液界面形态演化研究

研究蒸发液滴下气液界面的形态演化可为换热表面性能改进提供指导。本文以单个微槽及槽内液滴下气液界面为研究对象,运用能量分析法确定了疏水微槽表面放置液滴下气液界面的初始形态,提出了蒸发液滴上下气液界面同步演变理论,并利用该理论对液滴下气液界面失稳的原因、条件及下气液界面曲率的变化规律进行了探讨。结果表明,放置在疏水微槽表面上的液滴,其初始下气液界面与槽壁形成的微观接触角会介于0和本征接触角之间,在形态上呈现为曲率圆。当蒸发液滴下气液界面与槽壁形成的微观接触角大于一定数值后,会引发液滴下气液界面失稳,失稳后的液滴下气液界面形态受槽壁与水平面夹角的影响较大。     

液气共存的耗散粒子动力学模拟

传统的耗散粒子动力学方法(DPD)由于采用了纯排斥的守恒力相互作用,从而不能适应液气共存或者带有自由面流体的模拟.这里研究了DPD方法中新近提出的一种短程排斥、长程吸引相互作用,探索了这种改进势能对于DPD方法模拟液气共存的能力.模拟了这种新势能所形成的液气过渡界面,计算了过渡界面区的应力分布,发现应力分布与多体DPD方法所得结果一致.进一步对表面张力进行了研究,验证了这种势能所形成的界面满足Laplace定律,而通过理论公式与Laplace定律分别所得到的表面张力也彼此相符。     

液滴在气固交界面变形移动问题的光滑粒子流体动力学模拟

为准确模拟液滴在气固交界面变形移动问题,对基于连续表面张力模型的表面张力光滑粒子流体动力学方法进行了改进.改进方法采用新的边界处理方式和界面法向修正方法,即将固体边界虚粒子色函数值根据液面的位置进行相应设定以保证气-液-固三相交界处流体粒子的界面法向沿接触线法线方向,引入Brackbill提出的壁面附着力边界条件处理方法,对在气-液-固三相交界处的流体粒子及部分固体边界虚粒子的界面法向进行修正,修正前后保持法向模值不变,得到了含壁面附着力边界条件的表面张力算法.模拟了受壁面附着力影响的水槽中液面的变化过程、液滴润湿壁面过程和剪切气流驱动液滴在固体表面变形脱落过程,并与流体体积函数方法进行了对比.结果表明,该方法在处理壁面附着力问题时精度较高,稳定性较好,适合处理工程中液滴在气固交界面变形移动问题.     

平衡接触角对受热液滴在水平壁面上铺展特性的影响

壁面温度是影响壁面润湿性的重要外部条件. 为解决液滴铺展中三相接触线处应力集中问题, 已有研究多采用预置液膜假设, 但无法探究壁面温度对润湿性的影响. 本文针对受热液滴在固体壁面上的铺展过程, 基于润滑理论建立了演化模型, 通过数值模拟, 从平衡接触角角度分析了温度影响壁面润湿性及铺展过程的内部机理. 研究表明: 随温度梯度增大, 液滴所受Marangoni效应增强, 致使液滴向低温区的铺展速率加快; 铺展过程中, 位于高温区的接触线与液滴主体部分间形成一层薄液膜, 重力与热毛细力先后主导该区域的铺展; 当液-固或气-液界面张力对温度的敏感度高于另两个界面时, 低温区方向的平衡接触角不断增大, 使壁面润湿性恶化, 导致液滴铺展减慢; 而当气-固界面张力对温度的敏感度高于其他两个界面时, 低温区方向上的平衡接触角将减小, 由此改善壁面润湿性, 加快液滴铺展; 在温度影响壁面润湿性和液滴铺展过程中, 平衡接触角起关键作用.     

水平均质表面上液滴聚合过程的可视化实验研究

对水平均匀表面上液滴的聚合过程及特性进行了可视化实验研究,获得了液滴半径和液滴物性等参数对液滴聚合过程中液滴液桥半径和接触角变化特性的影响规律。实验结果表明:液滴聚合中液桥半径和接触角都呈衰减振荡变化; 聚合前液滴半径越小,液桥半径振荡频率越大,振幅越小,振荡时间越短;液滴的粘度越大,液桥半径的振荡频率越小, 振幅越小,振荡时间越短;液滴聚合前的接触角明显大于聚合液滴静止后的接触角,其差值与固体界面状况和气、固、液物性相关。     

带凹槽的微通道中液滴运动数值模拟

运用改进的耗散粒子动力学方法模拟了液滴在由凹槽所构成的粗糙表面微通道内的运动行为.改进的耗散粒子动力学方法采用新近提出的一种短程排斥、长程吸引相互作用势能函数,从而可以模拟带有自由面的流体,如液滴等.模拟了新势能函数下液滴与固体壁面的静态接触角,并用2次多项式拟合了"接触角-a_wf/a_f"变化曲线.研究了液滴在带凹槽的微通道中运动时,微通道壁面浸润性、外场力、液滴温度对液滴流动特性的影响.研究表明壁面浸润性和外场力对液滴流动特性的影响较大,液滴温度对液滴流动特性的影响较小.研究结果对运用耗散粒子动力学方法模拟并分析微流体在复杂微通道的流动有一定的参考价值.     

液滴冲击液膜问题的光滑粒子动力学模拟

本文对传统的光滑粒子动力学方法进行了改进．改进的光滑粒子动力学方法对传统粒子方法中的核梯度进行了修正,采用了一种新型的耦合边界条件,添加了表面张力和人工应力的计算程序．应用改进的光滑粒子动力学方法对液滴冲击液膜问题进行了数值模拟．得到了不同时刻液滴内部的压力变化特征,精细地捕捉了不同时刻的自由面,从机理上分析了液滴产生飞溅的条件,探讨了韦伯数,表面张力对液滴冲击液膜问题的影响．计算结果表明,改进光滑粒子动力学方法能够有效地描述液滴冲击液膜的动力学特性和自由表面变化特征,能够得到稳定精度的结果．     

Molecular-Dynamics Simulations of Droplets on a Solid Surface

By using a semi-empirical Lennard-Jones embedded-atom-method potential, we study the influence of many-body forces and atomic size mismatch on the wetting behavior of nano droplets on a solid surface. With molecular dynamics simulations, we find that the contact angle decreases with increasing many-body forces. The increase of atomic size mismatch between solid and liquid results in the decrease of contact angles. Our calculation also shows that the interface structure is strongly affected by the interaction between liquid and solid as well as the atomic size mismatch. For weak solid-liquid interaction, the interface layer of the droplet nearest to the solid exhibits a typical simple liquid structure regardless of the size mismatch. For strong solid-liquid interaction, evident ordering in the interface layer is observed for well matched cases.     

Oscillation and decay of particle current due to a quench and dephasing in an interacting fermionic system

We study the response of a particle current to dissipative dephasing in an interacting, few body fermionic lattice system. The particles are prepared in the many-body interacting ground state in presence of an artificial magnetic gauge field, which is subsequently quenched to zero. The initial current decays non-trivially in the dissipative environment and we explore the emerging dynamics, time scales and their dependence on the various system parameters.     

Coarse-grain modelling using an equation-of-state many-body potential: application to fluid mixtures at high temperature and high pressure

ABSTRACT

A many-body, coarse-grain model, termed the product gas mixture model, is presented that accurately describes the thermodynamic behaviour of molecular mixtures. The coarse-grain model is developed by first approximating the mixture as a van der Waals one-fluid, and subsequently applying an exponential-6 equation-of-state to describe the forces and energies between particles in the spirit of the many-body model pioneered by Pagonabarraga and Frenkel. Isothermal dissipative particle dynamics simulations are carried out at thermochemical states that occur during decomposition of a prototypical energetic material, RDX (1,3,5-trinitro-1,3,5-triazinane). The product gas mixture model performance is assessed by comparing to an explicit-molecule model and a hard-core coarse-grain model based on the exponential-6 pair potential. Overall, the many-body, coarse-grain model is shown to accurately capture the structural and thermodynamic properties for the wide variety of thermochemical states considered, while the hard-core coarse-grain model cannot. The many-body, coarse-grain model overcomes the issues of transferability, scaling consistency and unphysical ordered phase behaviour that often afflict coarse-grain models. While specific thermochemical conditions related to RDX decomposition are considered, the results are generally applicable to the thermodynamic behaviour of other fluid mixtures at both moderate and extreme conditions.     

A new laser shadowgraphy method for measurements of dynamic contact angle and simultaneous flow visualization in a sessile drop

A new laser shadowgraphy method is presented to measure the dynamic contact angle of a sessile drop on a nontransparent metal substrate and simultaneously visualize flow motions inside the drop. A collimated laser beam is refracted into the drop, then reflected on the substrate surface and finally refracted out of the drop to form a shadowgraphic image on a screen. The instant diameters of the refracted-shadowgraphic image, cooperated with the corresponding instant contact-diameters of the drop measured from the magnified top view, are used to determine the instant contact angles of the sessile drop. At the same time, flow motions, if any, in the drop can be visualized from the refracted-shadowgraphic image. The new method is demonstrated to be a very simple, accurate, and unique optical technique for simultaneous measuring of the dynamic contact angle of a liquid drop spreading on a nontransparent metal substrate with flow visualization in the drop.     

The debate on the dependence of apparent contact angles on drop contact area or three-phase contact line: A review

A sessile drop is an isolated drop which has been deposited on a solid substrate where the wetted area is limited by the three-phase contact line and characterized by contact angle, contact radius and drop height. Although, wetting has been studied using contact angles of drops on solids for more than 200 years, the question remains unanswered: Is wetting of a rough and chemically heterogeneous surface controlled by the interactions within the solid/liquid contact area beneath the droplet or only at the three-phase contact line? After the publications of Pease in 1945, Extrand in 1997, 2003 and Gao and McCarthy in 2007 and 2009, it was proposed that advancing, receding contact angles, and contact angle hysteresis of rough and chemically heterogeneous surfaces are determined by interactions of the liquid and the solid at the three-phase contact line alone and the interfacial area within the contact perimeter is irrelevant. As a consequence of this statement, the well-known Wenzel (1934) and Cassie (1945) equations which were derived using the contact area approach are proposed to be invalid and should be abandoned. A hot debate started in the field of surface science after 2007, between the three-phase contact line and interfacial contact area approach defenders. This paper presents a review of the published articles on contact angles and summarizes the views of the both sides. After presenting a brief history of the contact angles and their measurement methods, we discussed the basic contact angle theory and applications of contact angles on the characterization of flat, rough and micropatterned superhydrophobic surfaces. The weak and strong sides of both three-phase contact line and contact area approaches were discussed in detail and some practical conclusions were drawn.     

微通道中高分子溶液Poiseuille流的耗散粒子动力学模拟

利用耗散粒子动力学(dissipative particle dynamics, DPD)方法模拟了微通道中高分子溶液的Poiseuille流动.研究表明, 微通道中的高分子溶液呈现非牛顿流体特性, 可以用幂律流体来描述流动行为, 高分子浓度越大, 幂律指数n 越小. 高分子链与壁面的流体动力学相互作用以及布朗扩散率梯度控制着高分子链的横向迁移. 由于传统的DPD方法中壁面诱导的流体动力学作用部分被屏蔽, 高分子链将向壁面方向迁移, 并且随着流场增强, 高分子链向壁面方向迁移越明显. 未被屏蔽的流体动力学相互作用和布朗扩散率梯度相互竞争, 使高分子链在微通道内的质心分布呈双峰状, 通道中心处高分子浓度出现局部最小值. 当通道宽度减小、强受限时, 壁面与高分子链间的流体动力学相互作用可能全部被屏蔽, 而布朗扩散运动弱, 高分子向壁面方向有微弱的迁移. 关键词： 耗散粒子动力学 高分子溶液 非牛顿流体 横向迁移     

耗散粒子动力学GPU并行计算研究

研究了耗散粒子动力学基于计算统一设备架构的图形处理器(GPU)并行计算的实施.对其中涉及的算法映射模型、Cell-List法数组的并行化更新、随机数生成、存储器访问优化、负载平衡等进行了详细的讨论.进一步模拟了Poiseuille流动和突扩突缩流动,从而验证了GPU计算结果的正确性.计算结果表明,相对于基于中央处理器的串行计算,在耗散粒子动力学中实施GPU并行计算可以获得约20倍的加速比.     

有结构壁面上液滴运动特征的耗散粒子动力学模拟

本文采用耗散粒子动力学方法, 研究了恒定外力驱动下液滴在有结构壁面上的运动过程. 通过研究液滴在通过壁面结构时前缘接触点和前进角的变化, 分析了液滴的运动特征. 研究结果表明, 在不同润湿性或不同外力驱动下, 存在使液滴运动最快的“最优”壁面结构, 并对其机理进行了讨论. 本文还探讨了壁面润湿性、热涨落以及外力对液滴运动状态的影响. 关键词： 微流体 有结构壁面 润湿性 耗散粒子动力学(DPD)