粗糙通道中纳米前驱膜的流体动力学模拟
Hydrokinetic simulations of nanoscopic precursor films in rough channels
摘要：
我们报告的模拟高润湿性流体在纳米通道和无障碍物的毛细管填充。我们使用原子（分子动力学）和流体动力学（晶格玻尔兹曼）的方法，指出了明确的证据，形成的薄前体膜，移动的主要毛细管前。前体膜的动力学被发现服从平方根定律作为主要的毛细管前沿，z^2（t）~ t，尽管具有较大的前因子，我们发现对于不同的几何形状（2D-3D）在检查下取相同的值。这两种方法显示出定量的协议，这表明薄前体的形成和传播可以处理在介观/流体动力学水平。这可以被认为是晶格玻尔兹曼（LB）方法的验证，并打开了使用流体动力学方法来探索时空尺度和直接实验相关的复杂几何形状的可能性。然后，LB方法被用来研究纳米通道中的流体行为时，前体膜遇到一个正方形的障碍。一个完整的参数分析表明，薄膜前体的纳米通道涂层策略的效率可能有重要的影响。
英文摘要：
We report on simulations of capillary filling of high-wetting fluids in nano-channels with and without obstacles. We use atomistic (molecular dynamics) and hydrokinetic (lattice-Boltzmann) approaches which point out clear evidence of the formation of thin precursor films, moving ahead of the main capillary front. The dynamics of the precursor films is found to obey a square-root law as the main capillary front, z^2(t) ~ t, although with a larger prefactor, which we find to take the same value for the different geometries (2D-3D) under inspection. The two methods show a quantitative agreement which indicates that the formation and propagation of thin precursors can be handled at a mesoscopic/hydrokinetic level. This can be considered as a validation of the Lattice-Boltzmann (LB) method and opens the possibility of using hydrokinetic methods to explore space-time scales and complex geometries of direct experimental relevance. Then, LB approach is used to study the fluid behaviour in a nano-channel when the precursor film encounters a square obstacle. A complete parametric analysis is performed which suggests that thin-film precursors may have an important influence on the efficiency of nanochannel-coating strategies.
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