ALCANOLS DISTRIBUTION BETWEEN MICELLES OF 3-METHYL-1-DODECYL BROMIDE AND THEIR AQUEOUS SURROUNDING. MOLECULAR DYNAMICS SIMULATION
Molecular dynamics (MD) simulations of micellization of 3-methyl-1-dodecyl-imidazole bromide in its aqueous solutions were carried out using the parameters of the all atoms force field. Structural parameters of the counterions binding with the micelles were evaluated. MD simulations of the distribution of ethanol, n-butanol and n-octanol at different concentrations between the micelles and their aqueous environment were carried out. The influence of alcohol additives on the structural characteristics of the micelles was estimated, alcohols distribution coefficients were calculated, dependencies of these coefficients on the alcohol concentrations were established. The calculated characteristics are in a good agreement with the experimental data. The parameters applied can be used in MD simulations of various dialkylimidazolium ionic liquids behavior in water, and also in estimations of solubilization of a wide range of substances by their micelles.