Interactions between Per- and Polyfluoroalkyl Substances (PFAS) at the Water-Air Interface.

Per- and polyfluoroalkyl substances (PFAS)─so-called "forever chemicals"─contaminate the drinking water of about 100 million people in the U.S. alone and are inefficiently removed by standard treatment techniques.

Molecular Dynamics Simulation Prediction of the Partitioning Constants (, , ) of 82 Legacy and Emerging Organic Contaminants at the Water-Air Interface.

The tendency of organic contaminants (OCs) to partition between different phases is a key set of properties that underlie their human and ecological health impacts and the success of remediation efforts. A significant challenge associated with these efforts is the need for accurate partitioning data for an ever-expanding list of OCs and breakdown products. All-atom molecular dynamics (MD) simulations have the potential to help generate these data, but existing studies have applied these techniques only to a limited variety of OCs.