화학공학소재연구정보센터
Chemical Physics Letters, Vol.531, 155-159, 2012
Mesoscopic simulation of micellar-shuttle pathway of PB-PEO copolymer in a water/[BMIM][PF6] system
In this work, the micellar shuttle pathway of poly(1,2-butadiene)-poly(ethylene-oxide) (PB-PEO) copolymer in a (water/[BMIM][PF6]) biphasic system as a function of temperature is investigated using dissipative particle dynamics (DPD) simulations. The micellar transfer presents four stages: (1) formation and stabilization of PB-PEO micelles in the watery phase, (2) migration of PB-PEO micelles toward water/ionic-liquid interface, (3) diffusion of PB-PEO micelles into the ionic-liquid phase and (4) complete diffusion of PB-PEO micelles into the ionic liquid phase. The process shows thermo-reversibility and this was confirmed with DPD simulation. Our results are compared positively with experimental observations. (C) 2012 Elsevier B.V. All rights reserved.