MesoDyn simulation study of phase behavior for dye–polyether derivatives in aqueous solutions

Abstract

Mesoscale simulation was carried out to investigate the phase behavior of dye–polyether derivatives in aqueous solutions. The effect of the concentration of dye–polyether derivatives on the morphology of micelles and the process of formation of micelles were studied. The simulation results presented that dye–polyether derivatives can form different morphologies at different volume fractions and three aggregate types, which were spherical micelles, worm-like micelles and micellar clusters, were observed. The kinetic process of the formation of micelles can be divided into three stages. For the spherical micelles and worm-like micelles, the long flexible PEO blocks dispersed in water formed the micellar corona, while the hydrophobic portion (dye and PPO blocks) formed the micellar cores with a very few water molecules presented in it. For the micellar clusters, the dye segment and PPO blocks still form the micellar cores, while the long PEO blocks wrapped multiple micellar cores in the form of continuous phase. This simulation results are essentially consistent with the experimental results. It is concluded that the mesoscale simulation method is a valuable adjunct to experiments and can provide important mesoscopic information not easily accessible from experiments.