Surfactant molecules play an important role in biological systems and industrial applications. Among other uses, surfactants are important in the remediation of oil spills. Molecular structure defines function, and through computational chemistry a more informed model of structure/property relationships in surfactants can be applied to the molecular design of new surfactant molecules. The focus of this study is to computationally model various surfactant molecules at an organic-water interface, and determine how their structures influence interfacial properties. Classical molecular dynamic simulations were run to evaluate interfacial properties such as how the presence or absence of a bulky group adjacent to the surfactant head group affects accomodation at the interface. Specifically, simulations at various concentrations of Dodecyl Sulfonate(DDS), Dodecyl Benzene Sulfonate(DBS), Dodecyl Carboxylate(DDC), and Dodecyl Benzene Carboxylate(DBC) surfactant molecules were simulated for 20ns then visualized and quantitatively analyzed. We performed a density analysis that produced a plot of density as a function of depth to provide insight into interfacial width, as well as average depth of headgroups. Radial pair distribution (RPD) analysis were also utilized in order to understand more about lateral packing surface density and structure at the interface.

Crowding or accommodation: How a surfactants structure and orientation affect an organic-water interface

2019 Spring National Meeting

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