Molecular dynamics simulations of surfactants at the silica-water interface: Anionic vs nonionic headgroups

► Molecular dynamics of ionic SDS and non-ionic C12E6 on silica substrates were studied. ► Competitive adsorption between water and surfactants is observed. ► Competitive adsorption limits the sodium dodecyl sulfate on the silica surfaces. ► Coulombic interactions between the substrate and C12E6 headgroups dictate the surfactant behavior. ► These interactions define the adsorbed aggregate morphology of the adsorbed surface aggregate.