纳米水滴在纳米粗糙壁面上润湿行为的分子动力学模拟

发布时间：2018-08-27 09:18

【摘要】：接触角是固体表面润湿性能的重要参数之一,主要取决于固体的表面化学性质和表面几何构型。今采用分子动力学模拟技术,探讨纳米水滴在纳米粗糙壁面上的润湿行为。模拟结果表明,当壁面粗糙度因子相同时,纳米水滴在纳米栏栅形或纳米方柱矩阵形粗糙壁面上的接触角相差不大。对于疏水粗糙壁面,随着粗糙度因子增加,接触角增加到某一值,然后基本保持不变;随着相面积分数的增加,接触角基本不变,当相面积分数达到0.7,接触角逐渐减小。对于中性粗糙壁面,随着粗糙度因子或相面积分数的增加,纳米水滴的接触角变化不大,纳米水滴为Wenzel接触模式。对于亲水粗糙壁面,纳米水滴的接触角随着粗糙度因子或相面积分数的增加而减小,纳米水滴为Wenzel接触模式。
[Abstract]:Contact angle is one of the most important parameters for the wettability of solid surface, which mainly depends on the surface chemical properties and surface geometry of solid. In this paper, the wetting behavior of nano-water droplets on the surface of nano-rough wall was investigated by molecular dynamics simulation technique. The simulation results show that when the roughness factor of the wall is the same, the contact angle of the nano-water droplets on the nanoscale or nano-square matrix rough wall is not different. For the hydrophobic rough wall, the contact angle increases to a certain value with the increase of roughness factor, and then remains unchanged; with the increase of the phase area fraction, the contact angle is basically unchanged, and the contact angle decreases gradually when the integral number of the phase surface reaches 0.7. For the neutral rough wall, the contact angle of nano-water droplets does not change much with the increase of roughness factor or phase area fraction, and the contact mode of nano-water droplets is Wenzel. For hydrophilic rough wall, the contact angle of nano-water droplets decreases with the increase of roughness factor or phase area fraction, and the contact mode of nano-water droplets is Wenzel.
【作者单位】：大连理工大学精细化工国家重点实验室化工学院化学工程系;
【基金】：国家自然科学基金(51376030)
【分类号】：O647.1

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