Self-assembled Conformations of a Core-shell Comb-like Chain with Adjustable Architectural Parameters.

Combining Brownian dynamics simulations and self-consistent field theory, we demonstrate that the architectural parameters of core-shell comb-like chains have a decisive influence on their final self-assembled conformations. When the ratio of hydrophilic and hydrophobic segments is N_g,g:N_g,r = 3:1, no core-shell structure is observed, and unsegregated chains or clusters are substituted. When N_g,g:N_g,r = 3:2 or 3:3, the core-shell comb-like chains can be assembled into single micelles or structures where several small micelles are strung together by the backbone, which is similar to the pearl-necklace structure formed by the polyelectrolytes in poor solvent. With the increase of backbone length or grafting density, the probability of forming single micelles becomes lower, but the structures of two, three or more small micelles strung together are more observed. Our results indicate how to obtain the desired self-assembled structures of core-shell comb-like chains by regulating the architectural parameters, which could provide insights for the optimization of molecular design in various applications. [ABSTRACT FROM AUTHOR]