自潔仿生薄膜吸附模擬研究

Simulation of the adsorption properties of self-cleaning bionic film

摘要: 固體表面的自清潔性一直深受研究人員的關(guān)注，但對其微觀機理尚缺乏深入研究。文章利用分子動力學(xué)原理，對以ZnO為基底的納結(jié)構(gòu)表面自清潔效果進行了模擬仿真，探討了方柱狀納結(jié)構(gòu)尺寸對其自清潔性能的影響規(guī)律，進而優(yōu)化納結(jié)構(gòu)模型。結(jié)果表明，自潔效果最好的納結(jié)構(gòu)表面尺寸為：柱高度7.05，柱邊長7.38，柱側(cè)邊距2.16，最大接觸角140.8°；同時，與Wenzel模型相比，模擬接觸角與Cassie模型的預(yù)測值更能保持一致。

Abstract: The self-cleaning of the solid surface is an attracting field, and so far there is not enough knowledge about its microscopic mechanism. In this paper, with ZnO as the substrate, the influence of the nanostructure size on its self-cleaning capability is discussed and the optimal nanostructure model is obtained by using the molecular dynamics simulation to simulate the self-cleaning effect on the nanostructure. It is found that the optimal sizes of the pillar-type solid surfaces for self-cleaning are 7.05 Å, 7.38 Å, 2.16Å as the pillar height, the pillar side length and the pillar side margin, respectively, while the contact angle is 140.8°. The result also shows that the simulated contact angle agrees better with the predicted contact angle in the Cassie model than that in the Wenzel model.