(189aw) Molecular Modeling of Microstructure and Solubilization of Single and Multiple Micelles

Block copolymer micelles have been the interest of both academia and industry over decades for its extensive applications in micellar filtration, cosmetic products, and drug delivery. A few chemical potential models have been developed to predict sizes, aggregation number, solubilization ability, critical micelle concentration(CMC) etc. Most of the theories are phenomenological equation of state types of theories and thus cannot fully capture the physics at molecular level.

Interfacial Statistical Associating Fluid Theory(iSAFT) in this work is demonstrated to predict different influences of hydrophobe and hydrophile of block copolymer surfactants on the size and CMCs of a single micelle. Current theory can successfully predict micelles formed from triblock and diblock copolymers. These results agree with the experimental results of non-ionic micelles. We also studied the distribution of solute, solvent and surfactants within micelles using iSAFT. By taking advantage of a novel solution method, we also present results for semi-dilute self-assembled systems that contain multiple micelles and forms crystal-like structure.