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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 Ng,g:Ng,r = 3:1, no core-shell structure is observed, and unsegregated chains or clusters are substituted. When Ng,g:Ng,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]

We study the conformation of an amphiphilic comb-like copolymer in a selective solvent by using Brownian dynamics simulations. Our results demonstrate that, there is an optimal total degree of polymerization to form spherical micelles. Only when the total degree of polymerization is less than the optimal total degree of polymerization, a unimolecular spherical micelle can be formed, otherwise, the spherical micelle will be transformed into a cylindrical micelle. When the total degree of polymerization is less than the optimal total degree of polymerization, the radius of gyration and the stretching factor meet an exponential relationship, where the power exponent decreases with the increase of the length of hydrophilic side chains. The fundamental principles uncovered here afford insights for the optimization of molecular design of amphiphilic comb-like copolymers in various applications. [ABSTRACT FROM AUTHOR]