疏水表面拓扑结构对其润湿状态影响的粗粒化模拟

doi:10.6023/A14070508

化学学报 ›› 2014, Vol. 72 ›› Issue (10): 1075-1078.DOI: 10.6023/A14070508 上一篇下一篇

研究通讯

疏水表面拓扑结构对其润湿状态影响的粗粒化模拟

全学波, 董佳奇, 周健

华南理工大学化学与化工学院广东省绿色化学产品技术重点实验室广州 510640

投稿日期:2014-07-04 修回日期:2014-10-08 发布日期:2014-10-08
通讯作者: 周健 E-mail:jianzhou@scut.edu.cn
基金资助:
项目受国家自然科学基金(Nos. 21376089， 91334202)资助.

Effect of Topology of Hydrophobic Surfaces on Their Wetting States by Coarse-grained Simulations

Quan Xuebo, Dong Jiaqi, Zhou Jian

School of Chemistry and Chemical Engineering, Guangdong Provincial Key Lab for Green Chemical Product Technology, South China University of Technology, Cuangzhou 510640

Received:2014-07-04 Revised:2014-10-08 Published:2014-10-08
Supported by:
Project supported by the National Natural Science Foundation of China (Nos. 21376089, 91334202).

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摘要/Abstract

采用BMW-MARTINI粗粒化分子动力学模拟方法研究了表面的拓扑结构对疏水性表面润湿状态的影响. 模拟结果表明，对于疏水性表面，增大表面的粗糙度对其疏水性影响不大，而主要是影响其润湿状态. 在一定范围内(柱间距不超过4.7 nm)，水珠在微柱结构疏水表面的润湿行为受到柱间距(d)和柱高(h)的双重影响. 柱间距一定时，存在一个临界的柱高，可以使得水珠在表面的润湿状态由Wenzel态向Cassie-Baxter态发生转变，并且该临界高度随着柱间距的增大而增大. 进一步分析发现，本文研究范围内，润湿状态的转变和柱间距与柱高的比值d/h有关，当d/h不超过2时，水珠呈Wenzel态，超过2时则由Wenzel态向Cassie-Baxter态发生转变. 通过能量分析，发现润湿状态的转变主要取决于水珠与表面之间的范德华作用. 本文研究结果可以为开发具有特定功能的疏水性材料提供参考.

关键词: 粗粒化, 分子动力学, 疏水表面, 表面拓扑结构, 润湿

Researches have showed that there are two factors that can affect the wettability of solid surface: the chemical composition and the surface roughness. In this communication, coarse-grained molecular dynamics simulations based on BMW-Martini force field were used to study the effect of surface topology of hydrophobic surfaces on their wetting states. Simulation results show that the increase of surface roughness has little effect on the hydrophobicity of a hydrophobic surface, but does have effect on its wetting state. For the studied pillar spacing ranges (d≤4.7 nm), the wetting behavior of water droplets on hydrophobic surfaces with pillared structure is affected by two factors, i.e., pillar spacing and pillar height. For each pillar spacing, there exists a critical pillar height; a wetting transition from the Wenzel state to the Cassie-Baxter state on pillared hydrophobic surface can be observed, and the critical pillar height increases with the pillar spacing. Through a further analysis for the studied surfaces, we find that the wetting transition is related to the ratio of pillar spacing to pillar height, when the ratio is no more than 2, the Wenzel wetting state can be observed; while when the ratio exceeds 2, the Cassie-Baxter state can be observed. Through energy analysis, we find that the wetting transition is mainly dependent on the Van der Waals interaction. When the roughness of a surface is below the critical value, the interaction between the water droplet and surface is very strong, so that water droplet can easily enter into the space between pillars on the surface to form Wenzel state; however, when exceeding the critical value, the interaction between water droplets and surface is weakened, and water droplet is difficult to enter into the gaps, so a Cassie-Baxter state can be observed. This work could provide some guidance for the development of hydrophobic materials.

Key words: coarse-graining, molecular dynamic simulation, hydrophobic surface, surface topology, wetting

引用此文

全学波, 董佳奇, 周健. 疏水表面拓扑结构对其润湿状态影响的粗粒化模拟[J]. 化学学报, 2014, 72(10): 1075-1078.

Quan Xuebo, Dong Jiaqi, Zhou Jian. Effect of Topology of Hydrophobic Surfaces on Their Wetting States by Coarse-grained Simulations[J]. Acta Chimica Sinica, 2014, 72(10): 1075-1078.

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疏水表面拓扑结构对其润湿状态影响的粗粒化模拟

Effect of Topology of Hydrophobic Surfaces on Their Wetting States by Coarse-grained Simulations

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