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OALib Journal期刊
ISSN: 2333-9721
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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
DOI: 10.6023/A14070508, PP. 1075-1078
Keywords: 粗粒化,分子动力学,疏水表面,表面拓扑结构,润湿
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4.7nm)，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.
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