Molecular-dynamic simulation of aliphatic alcohols distribution between the micelle of 3-methyl-1-dodecylimidazolium bromide and their aqueous surrounding A Physicochemical and engineering aspects

The molecular dynamics simulation of micellization of 3-methyl-1-dodecyl imidazolium bromide in its aqueous solution was carried out. Structural parameters of micelle and the degree of counterions binding were estimated. The simulation of the distribution of normal alcohols (ethanol, butanol-1, octanol-1) at various concentrations between micelle and its aqueous surrounding was carried out. The influence of alcohol additives on the structural characteristics of the micelle was studied, the distribution coefficients were estimated and their dependencies on the alcohols concentrations were defined. The calculated characteristics are in a good agreement with the available experimental data. Evidently, the applied methods of calculations can be extended to the description of the behavior of different dialkylimidazolim ionic liquids in water and to the estimations of the solubilization of a wide range of substances by these ionic liquids (ILs).