Mesoscopic Simulation of the Phase Separation on Triblock Copolymer in Aqueous Solution

Abstract

The microphase separation dynamics of triblock copolymer surfactant [(ethylene oxide) 27(propylene oxide) 61(ethylene oxide) 27] (P104) in aqueous solution was simulated by a dynamic variant of mean-field density functional theory for Gaussian chains. Different morphologies depending on the simulation concentration and time were shown in low concentration (ϕ<35%). With the increase of the concentration, the self-assemble aggregates changed from spherical micelles, micellar clusters, to disk-like micelles. (1) In the spherical micellar region (5%–10%, ϕ), the result of the simulation was similar to that of the experiment in that micelle was a dense core consisting mainly of PPO and a hydrated PEO swollen corona. (2) Due to the coalescence among spherical micelles, larger micellar clusters are formed in a concentration ranging from 11% to 15% (ϕ). (3) Owing to the attractions between the PEO coronas of micellar clusters, series of disk-like micelles were found above the concentration 16% (ϕ). The order parameters showed that the phase separation of spherical micelles was easily formed, while the micellar cluster or disk-like micelles required a longer time to acquire a steady equilibrium.