Molecular dynamics simulation of a reversible hydrophobic-hydrophilic functionalized surface

In this work, a molecular dynamics simulation was performed to investigate a reversible hydrophobic-hydrophilic properties of a surface model as a function of external electric potential. The surface is composed of a self-assembled monolayer (SAM) of a functionalized carbon chains that are immobilized on a supporting metal surface. The simulation shows that the change of SAM configuration can be reversibly done by switching the sign of electric potential. The influence of carbon chain length and the atomic density of supporting surface toward the surface hydrophobicity, which is expressed quantitatively in term of contact-angle of water droplet on the surface, are subjects of investigation.