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.