The left-over of perfluorooctanoic ammonium (PFOA) in environment is responsible for recent water contamination cases in several states in the US. The EPA established the advisory level of PFOA in drinking water to be 70 ng/L. However, the limitations of traditional removal techniques e.g. activated carbon development of novel removal methods stimulate the interest in understanding the mechanism of PFOA micelle self-assembly. In this study, the self-assembly of PFOA micelle in water is systematically investigated using molecular dynamics simulations. Since ethanol is one the most commonly used cosolvents, the interplay between added ethanol and micelles is studied as a function of ethanol concentrations. The influence of other additive molecules, including urea, cyclodextrin, <i>etc</i> on the micelle morphology is also investigated. To understand the mechanistic interplay between PFOA and co-solvent characteristics, the dipole moment of model solvent additives is systematically veried to modify co-solvent hydrophobicity/hydrophilicity. The phase diagram with respect to scaled co-solvent properties and weight fraction of co-solvent has been derived.

Influence of Co-solvents on the structure of perfluorooctanoic acid micelles in water: Molecular dynamics simulation study

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.