Mean-field coarse-grained model for poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) triblock copolymer systems.
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).
†Departament d'Enginyeria Química, ETSEQ, Universitat Rovira i Virgili, Avinguda dels Països Catalans 26, 43007 Tarragona, Spain.
Fabián A
FA
García Daza
‡Department of Chemical Engineering, Northeastern University, 360 Huntington Avenue, Boston, Massachusetts 02115-5000, United States.
Alexander J
AJ
Colville
†Departament d'Enginyeria Química, ETSEQ, Universitat Rovira i Virgili, Avinguda dels Països Catalans 26, 43007 Tarragona, Spain.
Allan D
AD
Mackie
D057927:Hydrophobic and Hydrophilic Interactions; D008823:Micelles; D008958:Models, Molecular; D008968:Molecular Conformation; D011092:Polyethylene Glycols / Q000737:chemistry*; D011409:Propylene Glycols / Q000737:chemistry*; D013501:Surface-Active Agents / Q000737:chemistry; D013696:Temperature; D014867:Water / Q000737:chemistry
D008823:Micelles; C116176:PEO-PPO-PEO; D011409:Propylene Glycols; D013501:Surface-Active Agents; D014867:Water; D011092:Polyethylene Glycols