Nanorods self-assembled from polyaromatic compounds: A molecular dynamics study [1]

In this work, we probed the self-assembly of polyaromatic (PA) compounds into one-dimensional (1D) nanorods, and addressed the effect of solvent and solute compositions on the self-assembly. Two kinds of solutes, a single type of PA compounds and a mixture of four types of PA compounds, were simulated in toluene, n-heptane and heptol (a mixture of toluene and n-heptane). Through analyzing the molecular geometries, the solution conditions that favor the formation of 1D nanorods were proposed.