摘要
Many aspects of the behavior of surfactants have not been well understood due to the coupling of many different mechanisms.Computer simulation is,therefore,attractive in the sense that it can explore the effect of different mechanisms separately.In this paper,the shapes,structures and sizes of sodium dodecylbenzenesulfonate(SDBS)micelles under different con-centrations in an oil/water mixture were studied via molecular dynamics(MD)simulations using a simplified atomistic model which basically maintains the hydrophile and lipophile properties of the surfactant molecules.Above the critical micellar concentration(cmc),surfactant molecules ag-gregate spontaneously to form a wide variety of assemblies,from spherical to rodlike,wormlike and bilayer micelles.Changes in their ratios of the principle moments of inertia(g1/g3,g2/g3)in-dicated the transition of micelle shapes at different concentrations.The aggregation number of micelle is found to have a power-law dependence on surfactant concentration.
基金
supported by the National Natural Science Foundation of China(Grant Nos.20336040 and 20221603)
the Chinese Academy of Sciences(Grant No.INF105-SCE-2-07).
