433865 Partitioning of Organics into Surfactant Bilayers

Thursday, November 12, 2015: 4:03 PM
255A (Salt Palace Convention Center)
Rebecca K. Lindsey1, Sumanth N. Jamadagni2, David Eike2, Peter Koenig2 and J. Ilja Siepmann1, (1)Department of Chemistry and Chemical Theory Center, University of Minnesota, Minneapolis, MN, (2)Computational Chemistry, Modeling, and Simulation, The Procter & Gamble Company, West Chester, OH

The ability of surfactants to self-assemble and structure liquids is frequently leveraged in the design of many products, such as those for personal care and household cleaning.  In order for these products to be effective, the influence of the hydrophobic molecules which partition into these micellular structures (e.g., perfumes) needs to be considered. For example, solute loading can lead to a loss in the desired microstructure and subsequently, the macroscopic properties of a surfactant solution. In this work, configurational-bias Monte Carlo simulations in the Gibbs ensemble employing coarse- grained and united-atom models are used to study the partitioning of small organic molecules into a C10E3/water bilayer system.  The solubility, spatial distribution, and impact of the small organic molecules on the structure of the bilayer system are discussed.

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