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Citation: ZHANG Xiu-Qing, YUAN Shi-Ling, XU Gui-Ying, LIU Cheng-Bu. Mesoscopic Simulation of the Phase Separation on Triblock Copolymer in Aqueous Solution[J]. Acta Physico-Chimica Sinica, ;2007, 23(02): 139-144. doi: 10.1016/S1872-1508(07)60011-4 shu

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

1.
Key Laboratory of Colloid and Interface Chemistry, Ministry of Education, Shandong University, Jinan 250100, P. R. China;Institute of Theoretical Chemistry, Shandong University, Jinan 250100, P. R. China

Received Date: 18 July 2006
Available Online: 30 January 2007

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 steady equilibrium.
- block copolymer,
- Mesoscopic simulation,
- Micelle
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