Molecular Modeling Gives Insight into Nonionic Surfactants

Abstract

Abstract This paper describes the study of a nonionic surfactant through the use of molecular modeling software. The surfactant was decyl alcohol capped with 8 moles of ethylene oxide. This nonionic surfactant is a strong water-wetting agent as well as a good aqueous foaming agent. Four molecular dynamics studies of a single surfactant molecule were conducted under the following conditions: at a water surface at 80°F in bulk water at 260°F in bulk hexane at 80°F at a hexane/water interface at 80°F The conformations of the surfactant were observed and compared to known solubility data. The results from molecular modeling dynamics calculations will provide new insights into the behavior of surfactant molecules at surfaces and interfaces. This methodology was also extended to aggregates of surfactants to promote understanding of wetting behavior and non-emulsification behavior. In this paper, two studies were performed involving aggregates: one in bulk water at 80°F and another in bulk water at 260°F.