Experimental and molecular dynamics simulation study was used to clarify the hydrophilicity of substrate surfaces and hydrophobicity of as-prepared surfaces at molecular level. First, an easy one-step approach was utilized to construct superhydrophobic surfaces on different substrates such as steel, aluminum, glass, and silicon wafer. The superhydrophobicity of as-prepared surfaces were contributed to the fluorinated compositions and microstructures. A fluorinated surface was constructed as a model of the as-prepared superhydrophobic surface. Molecular dynamics simulations were utilized to elucidate the anti-wetting mechanism of as-prepared fluorinated surfaces on aluminum substrates. Compared with the compact hydrated layer on the aluminum substrate, the hydrated layer on the fluorinated surface were broader with a lower intensity, confirming the lower attractive force between surface and water molecules. The decreased van der Waals interaction with water molecules contributed to the hydrophobicity of the fluorinated surface. While, in an alkaline solution, the electrostatic interaction had a negative impact on hydrophobicity of a fluorinated surface.

通过实验和分子动力学模拟研究来阐明底物表面的亲水性和所制备表面在分子水平上的疏水性。首先，一种简单的一步方法被用于在不同的基材（例如钢，铝，玻璃和硅片）上构造超疏水表面。所制备表面的超疏水性有助于氟化组合物和微观结构。氟化表面被构造为所制备的超疏水表面的模型。利用分子动力学模拟阐明了铝基板上已准备好的氟化表面的抗湿机理。与铝基板上的致密水合层相比，氟化表面上的水合层更宽，强度更低；确认表面和水分子之间的吸引力较低。范德华与水分子的相互作用降低导致氟化表面的疏水性。而在碱性溶液中，静电相互作用对氟化表面的疏水性具有负面影响。