In this project, we use molecular dynamics simulations to study the behavior of dendrimers, a class of branched polymers, in an aqueous solution of hydrocarbons. Previous experimental studies have suggested that dendrimers can be used for oil spill remediation and water purification. Both these applications depend on how the dendrimers interact with the hydrocarbons present in the oil spill as well as the water contaminants. In our study, we focus on elucidating the molecular mechanisms through which the dendrimers associate with different types of hydrocarbons. Specifically, we use all-atom and coarse-grained models to study the association of dendrimers with aromatic hydrocarbons like naphthalene and linear hydrocarbons like octane. We have investigated the effect of dendrimer size, and hydrocarbon concentration on the association behavior. Our studies reveal new pictures of dendrimer-hydrocarbon association and provide insights that can be used to engineer dendrimers for effective use in water purification applications.
Barton, David; Jacobs, Danielle; DeFever, Ryan; and Sarupria, Sapna, "Dendrimers for Water Purification Applications: Molecular Dynamics Studies" (2015). Focus on Creative Inquiry. 119.