In this study, computational chemistry modeling tools are used to simulate oil-water systems containing one of two structurally related surfactants, sodium dodecyl sulfonate (SDS) and sodium dodecylbenzene sulfonate (SBS). The objective of this study is to understand how the addition of a benzene ring near the head group (hydrophilic end) of SBS will change its behavior relative to SDS at the interface between water and an immiscible organic solvent. The modeling tool used is Amber MD, a chemical simulation tool suite based on classical molecular dynamics. In addition to Amber MD, various analysis tools have been developed to perform secondary analytics on the resultant molecular trajectory files. We seek to elucidate the structural differences of SBS and SDS at the interface and the consequent changes to the interface properties using various metrics, including interfacial tension and molecular ordering.

Elbow room: How surfactant proportions modify interfacial properties

249th National Meeting (2015)

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