A simulation study on the self-assembly of rod–coil–rod triblock copolymers within nanoslits

Abstract

Self-assembly of rod-coil-rod R4C12R4 triblock copolymers within a nanoslit is investigated by using dissipative particle dynamics simulations. Perpendicular lamellae (L⊥) in nonselective or weak selective slits and parallel lamellae (L∥) in coil-selective slits are observed, and both are almost independent of the slit thickness. However, in the rod-selective slits, the assembled structures are strongly dependent on the slit thickness. With an increase in the slit thickness, we sequentially observe hexagonally packed cylinders (HC) of rod blocks perpendicular to surfaces in thin slits, parallel wavy lamellae, orderly packed alternating cylinders in moderate slits, a mixture structure of HC near surfaces and L⊥ in the interior region, and finally L∥ in wide slits. Our simulation results reveal that the rod block and surface properties play an important role in the assembly of confined rod-coil-rod triblock copolymers. Results also illustrate the competition between the slit thickness and the length scale of lamellae in bulk for the confined copolymers in nanoslits.

Theoretical simulations of nanostructures self-assembled from copolymer systems

“…In addition, because of the intramolecular interactions between the two rod blocks of the same polymer chain, the rod-coil-rod prefers to adopt loops with a folded conformation, which was confirmed by Huang et al using a DPD simulation. 88 Consequently, the lamellar structure of rod-coil-rod triblock copolymers is not stable for a high volume fraction of the rod component, in contrast to coil-rod-coil triblock copolymers.…”

Self-assembly of rod-coil-rod triblock copolymers: A route toward hierarchical liquid crystalline structures

“…Currently, there are several investigations on the self-assembly of rod-coil-rod copolymers in dilute solutions and bulks by theoretical calculations and computer simulations. [41][42][43][44][45] Note that these studies are concentrated on the rod-coil-rod copolymers with identical kinds of two end rod blocks and hierarchical LC structures cannot be formed. Therefore, computer simulation study on the self-assembly of rod-coil-rod copolymers into hierarchical LC structures is still lacking.…”