Molecular dynamics simulations of aggregation behavior of sodium dodecyl sulfate on SiO2 and CaCO3 surfaces

Abstract

Molecular dynamics simulations were carried out to investigate the aggregation behavior of anionic surfactant sodium dodecyl sulfate (SDS) on the surfaces of SiO2 and CaCO3. The results indicate that SDS molecules formed a spherical micelle structure near the SiO2 surface; moreover, there were more head groups near the SiO2 surface. However, they could form a self‐assemble film on the CaCO3 surface. The self‐assemble film of SDS on the CaCO3 surface was more stable than that on the SiO2 surface. Our simulation results have a certain significance to understand the aggregation behavior of SDS on different surfaces on molecular level.