Electric field induced switching of poly(ethylene glycol) terminated self-assembled monolayers: A parallel molecular dynamics simulation

The study of the effects of electric field on the structure of poly(ethylene glycol) terminated alkanethiol self-assembled monolayer (SAM) on gold using parallel molecular dynamics method was presented. The SAM were synthesized at artifically large lattice constant to facilitate conformational transitions. It was shown that the electric field triggers a conformational transition from all-trans to a mostly gauche conformation. It was observed that the polarity of the electric field has a significant effect on the surface structure of PEG leading to a profound effect on the hydrophilicity of the surface.