ABSTRACT The 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… Click to show full abstract
ABSTRACT The 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. GRAPHICAL ABSTRACT
               
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