Self-assembled nanostructures of bottle-brush polyelectrolytes with oppositely charged surfactants: a computational simulation study

Recent experiments have revealed several morphologies of complexes formed by the self-assembly of bottle-brush polyelectrolytes (BPEs) and oppositely charged surfactants. We report herein a computational study of the formation and transition of self-assembled BPE/surfactant complexes with varying the backbone stiffness and amount of added surfactant. We characterize five complex shapes distinguished on the basis of BPE conformations and aggregate morphologies. Our simulations suggest that for cases of single adsorbed aggregate with an almost complete contact with the BPE, the backbone adopts a helical conformation regardless of the molecular details, while the helical fashion shows a dependence on the investigated parameters. Moreover, a spiral aggregate is observed at high backbone stiffness and BPE/surfactant charge ratio. The present results provide a valuable complement to experiment in exploring the possible structural phases of BPE/surfactant complexes at a molecular level.