(749j) Molecular Modeling of Microstructure, Solubilization and Micro-Emulsion of Block Copolymer Micelles By iSAFT
AIChE Annual Meeting
2017
2017 Annual Meeting
Engineering Sciences and Fundamentals
Directed and Self Assembly of Colloids
Thursday, November 2, 2017 - 5:30pm to 5:45pm
iSAFT is demonstrated to predict different influences of hydrophobic tail and hydrophilic head of block copolymer surfactants on the size and CMCs of micelles. iSAFT showed that radii and CMCs of micelles are strongly dependent on the length of hydrophobic tail but not for the length of hydrophilic head. This agrees with experimental finding of Pluronic micelles. iSAFT also predicts the radii of triblock surfactant micelles is smaller than of diblock copolymer surfactants with the same head and tail groups. Similar agreement between theory and experiment results is also found for the CMCs of micelles of triblock and diblock copolymer surfactants.
Structure of solubilized micelles is similar to a surfactant micro-emulsion. By predicting the distribution of solute, solvent and surfactants within micelles by iSAFT, we are able to show the enhanced solubility of hydrocarbon in water with surfactants. iSAFT predicts the different solubility of normal alkanes and branched alkanes with different carbon numbers when using different surfactants.