Improvement of Ca2+-tolerance by the introduction of EO groups for the anionic surfactants: Molecular dynamics simulation

The influence of Ca2+ on the aggregation of sodium dodecyl sulfate (SDS), sodium dodecyl oxyethylene sulfate (SDES), sodium dodecyl benzene sulfate (SDBS) and sodium dodecyl benzene oxyethylene sulfate (SDBES) at air–water interface were compared to investigate the role of oxyethylene unit by means of the molecular dynamics simulation. In the SDES and SDBES systems, the interaction between OSO3− groups and Na+ions decreases, the diffusion coefficient of Na+ increases, while the interaction between surfactants and Ca2+ ions increases, and the diffusion coefficient of Ca2+ ions decreases. Unlike SDS and SDBS systems, the EO groups introduced may bind Ca2+ ions and the interaction between Ca2+ ions OSO3− groups is weakened, consequently, the precipitation of anionic surfactant by Ca2+ ion is restrained, i.e., the Ca2+-tolerance of anionic surfactants via the introduction of EO groups may be improved. The present results could help in choosing of anionic surfactants used in aqueous solution with inorganic salts.