From Micelles to Vesicle and Membrane Structures of Double-Strand Ionic Liquids in Water: Molecular Dynamics Simulation

The structures of novel double-strand imidazolium iodide ionic liquids (ILs)-based lipid in the water phase have been studied in this research. We report the effect of alkyl chain length of 1,3-dimethyl-4,5-dialkyl-imidazolium iodide([2(Me)2(C _n)im]I, n = 7, 11, 15) ILs on their structures in the aqueous solution by molecular dynamics simulation. The structure details of IL clusters lead to the various aggregation forms by increasing the alkyl chain length of ILs. The ILs with n = 7 and 11 can help develop micelle structures of different sizes, and the IL with n = 15, the benign IL, feasible to develop lipidlike vesicle. To obtain more details about bilayer properties, [2(Me)2(C₁₅)im]I IL is investigated by different IL/water ratios in this study exclusively. The [2(Me)2(C₁₅)im]I IL bilayer thickness and deuterium order parameters are compared with lipid membrane, and they reveal a small difference. The energies, radial distribution functions, spatial distribution function, cluster size, number density, and membrane properties all prove that the stable IL vesicle is formed in the dilute solution but the membrane is formed in the concentrated aqueous solution of [2(Me)2(C₁₅)im]I.