Self-assembly of dumbbell-shaped supramolecules with simulated annealing and Monte Carlo simulation

The self-assembly structures of dumbbell-shaped supramolecules are investigated using a simple sphere-rod-sphere (SRS) model. Through the simulated annealing Monte Carlo simulation under NVT condition, two variations of this model, i.e. the rigid/semi-rigid model, are compared by their order parameters. We found that, by varying the interactions of this SRS model, various nanostructures such as cross-linked networks, clusters phases, bundle-like nanowires and other order phases are discovered. The formation mechanism of these novel nanostructures is discussed.