(86c) Binary Solute Adsorption in Surfactant Bilayers with Gibbs Ensemble Monte Carlo Simulations

Solute uptake into microstructured soft materials is a complex phenomenon with applications spanning the delivery of therapeutics to the release of personal care products. Previous attempts to simulate this process have successfully estimated the critical density of solute that could load into a surfactant system, but determining structural details at the molecular level has proved challenging. Using configurational-bias Monte Carlo simulations in the osmotic Gibbs ensemble, we have been able to determine the loading of unary n-nonane and 1-hexanol into a triethylene glycol mono-n-decyl ether (C10E3) surfactant bilayer, as well as the resulting structural effects caused by each solute. However, due to solute interactions, adsorption becomes more complex in multicomponent systems. Here, we apply a similar method to the binary adsorption of both n-nonane and 1-hexanol into the same surfactant bilayer system, allowing us to determine the partial molar properties of each solute and compare the favorability of molecular interactions within this bilayer system. We further investigate these solute interactions by comparing simulation to the behavior predicted by Ideal Adsorbed Solution Theory.