自洁仿生薄膜吸附模拟研究
Simulation of the adsorption properties of self-cleaning bionic film
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摘要: 固体表面的自清洁性一直深受研究人员的关注，但对其微观机理尚缺乏深入研究。文章利用分子动力学原理，对以ZnO为基底的纳结构表面自清洁效果进行了模拟仿真，探讨了方柱状纳结构尺寸对其自清洁性能的影响规律，进而优化纳结构模型。结果表明，自洁效果最好的纳结构表面尺寸为：柱高度7.05，柱边长7.38，柱侧边距2.16，最大接触角140.8°；同时，与Wenzel模型相比，模拟接触角与Cassie模型的预测值更能保持一致。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.
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