Mean-field coarse-grained model for poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) triblock copolymer systems

Langmuir : the ACS Journal of Surfaces and Colloids
Fabián A García DazaAllan D Mackie

Abstract

The microscopic modeling of surfactant systems is of the utmost importance in understanding the mechanisms related to the micellization process because it allows for prediction and comparison with experimental data of diverse equilibrium system properties. In this work, we present a coarse-grained model for Pluronics, a trademarked type of triblock copolymer, from simulations based on a single-chain mean-field theory (SCMF). This microscopic model is used to quantify the micellization process of these nonionic surfactants at 37 °C and has been shown to be able to quantitatively reproduce experimental data of the critical micelle concentration (CMC) along with other equilibrium properties. In particular, these results correctly capture the experimental behavior with respect to the lengths of the hydrophobic and hydrophilic moieties of the surfactants for low and medium hydrophobicities. However, for the more highly hydrophobic systems with low CMCs, a deviation is found which has been previously attributed to nonequilibrium effects in the experimental data (Garcı́a Daza, F. A.; Mackie, A. D. Low Critical Micelle Concentration Discrepancy between Theory and Experiment. J. Phys. Chem. Lett. 2014, 5, 2027-2032).

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Jun 5, 2014·The Journal of Physical Chemistry Letters·Fabián A García Daza, Allan D Mackie
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Citations

Jul 1, 2015·Colloids and Surfaces. B, Biointerfaces·Tiago Elias Allievi FrizonAlexandre Gonçalves Dal Bó
Jun 14, 2017·Langmuir : the ACS Journal of Surfaces and Colloids·Fabián A García DazaAllan D Mackie
Jul 1, 2017·Physical Review Letters·Fabián A García DazaAllan D Mackie
Jun 3, 2021·Polymers·J Javier Burgos-Mármol, Alessandro Patti
Apr 18, 2018·The Journal of Physical Chemistry. B·Maisa VuorteMaria Sammalkorpi

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