Brownian Dynamics Simulations on Self-Assembly Behavior of H-Shaped Copolymers and Terpolymers.
Moultos, O (Moultos, Othonas); Gergidis, LN (Gergidis, Leonidas N.); Vlahos, C (Vlahos, Costas)
MACROMOLECULES, 43 (16): 6903-6911 AUG 24 2010
The micellization behavior of the H-shaped copolymers and terpolymers is studied by means of Brownian dynamics simulations. The critical micelle concentration, the micelle size distribution and the shape of micelles are examined as a function of the mass fraction of the solvophobic units. Three regimes were found. H-shaped copolymers with solvophobic content >= 50% form micelles with preferential aggregation number. Those with content << 10% do not aggregate at the simulation temperature. For the remaining content values the formation of micelles exhibits a wide variation of aggregation numbers. These regimes are in qualitative agreement with the experimental findings. H-shaped terpolymers form micelles with larger aggregation number than the respective H-shaped copolymers. Janus-like micelles or micelles with multi-compartment coronas are obtained.
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