Structure of the SDS/1-dodecanol surfactant mixture on a graphite surface: a computer simulation study.

Molecular dynamics simulations of mixtures of sodium dodecyl sulfate (SDS) and 1-dodecanol molecules on a graphite surface were carried out at low and high concentration to investigate the formation of aggregates on the solid plate. The simulations showed that at low concentration the surfactants were well adsorbed on the surface by forming layers structures or a hemicylinder aggregate for a slightly higher surfactant concentration whereas at the highest concentration the surfactants formed monolayer-like structures localized away from the graphite surface with a water bin between the monolayer and the graphite plate. Therefore, we obtained different arrays of those observed in recent simulations of pure SDS adsorbed on graphite at the same concentration reported in the literature. The unexpected water layer between the 1-dodecanol and the graphite surface, at the highest concentration, was explained in terms of the Hamaker constants. The present results suggest that the formation of aggregates on solid surfaces is a combined effect not only of the surfactant-surfactant and the surfactant-wall interactions but also of the surfactant concentration.