Structure of the interface between water and self-assembled monolayers of neutral, anionic and cationic alkane thiols

Molecular dynamics simulations of self-assembled monolayers (SAMs) of alkanethiol derivatives interfaced with water reveal the structure of the interface and show how it influences the properties of water. Three SAMs of different character (neutral, anionic and cationic) are compared: 6-hexanethiol, 11-mercaptoundecanoic acid and 11-amino-1-undecanethiol. The simulation captures phenomena such as the hydrophobic gap, local increase of the density of water near the interface and ordering of water into layers.