The mechanism underlying the transitions between stripes, helices, and stacked toroids in the cylindrical shell formed by AB diblock copolymers on a long nanocylinder

Abstract

The self-assembly of block copolymers on nanocylinders has attracted a lot of interest due to its potential application in biomedicine and other fields. In this study, the self-assembly phase behavior of AB diblock copolymers on long nanocylinders in soft confinement has been studied by using a simulated annealing method. A square phase diagram of the morphology was constructed by increasing the number of chains of copolymers (cn) and the cylindrical diameter (D). As a result, morphological transitions from striped to helical and axially stacked toroids, as well as reversible transitions, started to appear. By analyzing the chain packing in a fan-shaped region and calculating the mean-square end-to-end distance (DEE2) of the copolymers and number of AB contacts, both types of transitions were found to be driven by the competition between conformational entropy and AB interfacial energy. The number of stripes increased and the helical angle decreased with the increase in cylinder diameter. The chirality of the helix was found to be random.