The hydrophobicity of nanostructured alkane and perfluoro alkane surfaces: A comparison by molecular dynamics simulation

Abstract

In this contribution we investigate the differences in the hydrophobicity of a perfluoro-n-eicosane crystal and the n-eicosane crystal by molecular dynamics simulation. The results were analysed in terms of density of water at the interface, the chemical potential of water at the interface and the orientational ordering of water at the interface. The perfluoro-n-eicosane crystal–water interface is found to have a less density, higher chemical potential and a weaker orientational ordering at the interface than the corresponding n-eicosane crystal.