Formation and Structure of Nanotubes in Imidazolium-Based Ionic Liquid Aqueous Solution

Self-assembled structures have attracted much attention for their potential applications in biological and electrochemical studies. Understanding the aggregation mechanism is necessary for utilizing the structures and improving the properties. In this study, the tubular cluster aggregations formed by the 1-dodecyl-3-methylimidazolium salicylate ([C12mim][Sal]) have been studied by molecular dynamics simulations. The rod-like and funnel-shaped structures were observed during the simulations, and finally, the nanotube structure enclosed by a bilayer membrane was formed. For the first time, the point cloud fitting method was used to obtain the axis equation of the tubular cluster. Based on the equation, the structure of tubular clusters was analyzed in detail. The imidazolium ring and anions were distributed at the ionic liquid-water interface, while the dodecyl groups were buried in the nanotube membrane away from the water. Electrostatic interactions between cations and anions played a dominant role in stabilizing the structure of the nanotube. The tubular cluster size, membrane thickness, and permeability of water molecules through the membrane of the cluster were also calculated. Furthermore, the orientation analysis revealed that multitudinous aggregation structures could be formed by the long alkyl chain in aqueous solution, which might be beneficial for the strengthening and separating processes.

Automated summary

Molecular dynamics simulations were used to study the tubular cluster aggregations formed by 1-dodecyl-3-methylimidazolium salicylate, revealing a nanotube structure enclosed by a bilayer membrane with distinct distributions of imidazolium ring and anions near the water interface. Electrostatic interactions played a key role in stabilizing the structure, while long alkyl chains in aqueous solution could lead to the formation of various aggregation structures.