Abstract
ABSTRACTThe system of alcohol (C8OH) and hexadecyl trimethyl ammonium bromide (CTAB) was studied by molecular dynamics simulation, and the cylindrical (or rod-like) micelles with different endcaps were obtained. The simulation results presented the different terminal structures of the cylindrical (rod-like) micelles. According to the critical packing parameters of the micellar stability theory, the microscopic structures of cylindrical (or rod-like) micelles with different endcaps were analyzed. The shorter rod-like micelle was constituted by the cylindrical body and two swelling spherical endcaps, while the longer cylindrical (or rod-like) micelle had two spherical crown endcaps less than the hemisphere. The models of the cylindrical (rod-like) micelles were presented in detail based on the simulation results and the micellar stability theory.
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