Stabilization of oil-dispersible nanoparticles in water via surfactant interdigitation: a computational study

Oleyl-capped nanoparticles are generally dispersible in non-polar media and would not be stable with polar solvents. Their dispersibility in water media can however be enabled by the use of auxiliary surfactants, via formation of a bilayer between the surfactant tails and the capping ligands of these hydrophobic nanoparticles. For a detailed assessment of this dispersibility effect, long-range comprehensive molecular dynamics runs were performed on oleyl-capped gold nanoclusters in water. Cetyl trimethyl ammonium bromide (CTAB) is proved as auxiliary surfactant to stabilize these hydrophobic nanoclusters in water. The present simulations results provide an insightful overview about the stabilization of oleyl-capped nanoparticles in aqueous dispersions.