纳米狭缝孔道中毛细浸润现象的分子动力学模拟

纳米固体表面的润湿性对于控制和设计纳米流体器件十分关键．本文使用分子动力学模拟研究了不同固液界面相互作用强度、温度、矩形孔道深宽比（H/L）、梯形孔道上下底之比（U/D）以及表面粗糙度等参数对液体浸入纳米狭缝通道动态过程的影响．结果表明，液体浸入狭缝的完全润湿时间受固液相互作用强度和狭缝形状以及尺寸的影响；纳米狭缝孔道粗糙结构对液体的浸入有抑制作用，表面粗糙度越大，抑制作用越明显．本研究可为纳米流体器件的设计提供一定的模拟信息．

A Molecular Dynamics Study of Capillary Wetting in Nanometer-Scale Slit Pore

The wetting behavior of nanometer-scale solid surfaces is critical for controlling and designing nanofluidic devices. In this paper, molecular dynamics with Lennard-Jones potential is adopted to investigate the effects of liquid–solid interactions, temperature, the ratio of depth to width of the rectangle pore(H/L), the ratio of topline to baseline of the trapezoid pore(U/D) and the capillary roughness on the dynamic process of the liquid molecules imbibing into the Nanometer-Scale slit pore, in which the capillary roughness is modeled using a random distribution function. The simulated results show that the completing time of liquid molecules immersed into the pore is related to the liquid–solid interaction intensity, as well as the shape and size of the slit pore. The roughness of the surface prevents fluid entering into pores, with a larger roughness leading to stronger prevention effect. The research can provide some useful numerical information for designing of nanofluidic device.