Computational Studies of the Aggregation Properties of Microbially Produced Rhamnolipids

Abstract

Surfactants are a vital part of modern life. Biosurfactants offer a number of advantages over conventional surfactants including biodegradability. Designing a surfactant molecule requires detailed knowledge of the molecules properties. In this dissertation, I have presented a comprehensive computational study on rhamnolipid surfactants in an attempt to characterize these properties. The first project covers the aggregation behavior of the monorhamnolipid Rha-C10-C10 in both the anionic and nonionic forms. The second project extends these results to study the ability of monorhamnolipid to trap nonpolar molecules. The next project covers the differences between the anionic and nonionic forms at the air-water and oil-water interfaces. While the final project examines the interfacial and micellar properties of another common rhamnolipid molecule and its variants, the dirhamnolipid. These studies provide fundamental atomistic understanding towards how these molecules aggregate and probe the differences between forms of rhamnolipid molecules.