Mean-Field Coarse-Grained Model for Poly(ethylene oxide)-Poly(propylene oxide)-Poly(ethylene oxide) Triblock Copolymer Systems

摘要

The microscopic modeling of surfactant systems is of the utmost importance in understanding the mechanisms related to the xnicellization process because it allovis for prediction and comparison with experimental data of diverse equilibrium system properties. In thiS work, we present a coarse-grained model for Plutonics, a trademarked type of tribldck topolyiner, 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 degrees 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 exrperimental 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 (Garcia Daza, F. A.; Mackie, A. D. Low,Critical Micelle Concentration Discrepancy between Theory and Experiment. J. Phys. Chem. Lett. 2014, 5, 2027-2032).