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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。
The self-cleaning of solid surface has always been the concern of researchers, but its microscopic mechanism is still lack of in-depth study. In this paper, the principle of molecular dynamics is used to simulate the self-cleaning effect of nanostructured ZnO nanostructures. The influence of square nanostructure size on the self-cleaning performance is discussed, and then the nanostructure model is optimized. The results show that the best self-cleaning nanostructured surface dimensions are: column height 7.05, column edge length 7.38, column side margin 2.16 and maximum contact angle 140.8 °. At the same time, compared with the Wenzel model, the simulated contact angle and Cassie model The predicted value more consistent.