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Molecular dynamics simulations were carried out to investigate the aggregation behavior of anionic surfactant sodium dodecyl sulfate (SDS) on the surfaces of SiO 2 and CaCO 3 . The results indicate that SDS molecules formed a spherical micelle structure near the SiO 2 surface; moreover, there were more head groups near the SiO 2 surface. However, they could form a self-assemble film on the CaCO 3 surface. The self-assemble film of SDS on the CaCO 3 surface was more stable than that on the SiO 2 surface. Our simulation results have a certain significance to understand the aggregation behavior of SDS on different surfaces on molecular level.