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Dissipative particle dynamics simulation of the micellization–demicellization process and micellar shuttle of a diblock copolymer in a biphasic system (water/ionic-liquid)

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Soft Matter Vol - 8 Issue - 5

Dissipative particle dynamics simulation of the micellization–demicellization process and micellar shuttle of a diblock copolymer in a biphasic system (water/ionic-liquid)

Content Provider	Royal Society of Chemistry (RSC)
Author	Soto-Figueroa, César Rodríguez-Hidalgo, María del Rosario Vicente, Luis
Copyright Year	2012
Abstract	We simulated the thermoreversible micellization–demicellization process and micellar shuttle of a poly(N-isopropylacrylamide-block-ethylene-oxide) (PNIPAM–PEO) diblock copolymer in a water/ionic-liquid (1-butyl-3-methylimidazolium hexafluorophosphate, [BMIM][PF6]) system by means of dissipative particle dynamics (DPD). The evolution of diblock copolymer chains (micellization–transfer–demicellization) in both water and the ionic liquid phase by the temperature effect reveals that it is a physical phenomenon, dependent on the solubility and interaction parameters of all chemical species involved in the multicomponent system. With the aid of a Monte Carlo simulation we calculated the Flory–Huggins interaction parameters χ of all the species. At room temperature the PNIPAM–PEO copolymer chains are miscible in the aqueous phase. At a higher temperature of T = 303 K the diblock copolymer shows the formation of micelles (micellization process). The micellar transfer to the ionic liquid phase was observed at T = 333 K. A further increase in temperature provokes the demicellization at T = 346 K. The process is reversible: reversing the temperature now to 333 K, shows the formation of the micelles. A further decrease in temperature makes the micelles go back to the water phase. All the simulation outcomes are qualitatively consistent with the experimental results, demonstrating that the DPD methodology may provide a tool for the investigation and analysis of the micellar transfer process in immiscible environments.
Starting Page	1871
Ending Page	1877
Page Count	7
File Format	HTM / HTML PDF
ISSN	1744683X
Volume Number	8
Issue Number	6
Journal	Soft Matter
DOI	10.1039/c1sm07037a
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Monte Carlo method Huggins 1-Butyl-3-methylimidazolium hexafluorophosphate Monte Carlo Dissipative particle dynamics Micelle Miscibility Copolymer Flory Ionic liquid
Content Type	Text
Resource Type	Article
Subject	Chemistry Condensed Matter Physics

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