Computational studies on the behaviour of anionic and nonionic surfactants at the SiO2 (silicon dioxide)/water interface

Abstract

Molecular dynamics simulations to study the behaviour of anionic (Sodium Dodecylsulfate, SDS) and nonionic (Monooleate of Sorbitan, SPAN80) surfactants close to a SiO2 (silicon dioxide) surface were carried out. Simulations showed that a water layer was first adsorbed on the surface and then the surfactantswere attached on that layer. Moreover, it was observed that water behaviour close to the surface influenced the surfactant adsorption since a semi-sphericalmicelle was formed on the SiO2 surface with SDS molecules whereas a cylindricalmicelle was formed with SPAN80 molecules. Adsorption of the micelles was conducted in terms of structural properties (density profiles and angular distributions) and dynamical behaviour (diffusion coefficients) of the systems. Finally, it was also shown that some water molecules moved inside the solid surface and located at specific sites of the solid surface.