Solute uptake in microstructured soft materials is a reoccurring theme across several fields. In drug design, for example, one may be interested in development of an optimal vehicle to transport a relatively non-polar pharmaceutical compound through an aqueous medium. For personal care or household cleaning formulations, one may be concerned with controlling uptake of additives. Regardless of application, however, several questions arise about the challenge of tuning solute uptake: How does solute uptake affect micellar and mesophase structure? How do these changes vary with the chemical functionality of surfactants and solutes? How does introduction of additional components influence solute uptake and micellar stability? The present work addresses these questions through the use of configurational-bias Monte Carlo simulations in the osmotic Gibbs ensemble that allow for prediction of solute uptake at a given bulk concentration and concomitant change of the micellar structure. Specifically, loading of different solutes of nonpolar and polar additives in a bilayer system containing nonionic surfactants will be discussed.  Simulation results are presented for systems represented by coarse-grained and united-atom force fields.

Partitioning of organics into surfactant bilayers

251st National Meeting (2016)

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