MESOSCOPIC SIMULATION ON THE PHASE STRUCTURE OF PLURONIC P105 AQUEOUS SOLUTION

作者：Dong, Shijin; Zhang, Haitao; Cui, Xuejun; Sui, Zhenying; Xu, Jia; Wang, Hongyan^*

来源：Journal of Theoretical and Computational Chemistry, 2010, 9(4): 767-783.

DOI：10.1142/S0219633610005955

• MesoDyn
• Pluronic P105
• phase structure
• order parameter

The mesoscopic dynamic simulation (MesoDyn) has been carried out to investigate the phase structure and the aggregate properties of triblock copolymers (ethylene oxide)(37) (propylene oxide)(56) (ethylene oxide)(37) (P105) in aqueous solution. A Gaussian chain model is successfully built according to the equivalent chain method and the Flory-Huggins interaction parameters, chi, used for determining the repulsions between different chain segments are computed. Simulation results show that P105 can form several microstructures including spherical micelles, ellipsoid micellar cluster, worm-like micelles, defective bicontinuous phase, and bicontinuous phase with increasing concentration. A special transition phase structure of P105 is found in the spherical micellar region. The dynamic evolution processes of spherical micelles are investigated by observing the induction time before phase separation and the changing of isosurface during phase separation. The influence of P105 concentration on the density of micelles at equilibrium state is also discussed, which shows that the increase of P105 concentration will lead to the decrease of micelles' amount. Two kinds of growth mechanisms during phase separation are discussed by MesoDyn simulation.

• 出版日期2010-8
• 单位吉林大学