Real-time degradation dynamics of hydrated per- and polyfluoroalkyl substances (PFASs) in the presence of excess electrons
Sharma S. R. K. C. Yamijala, Ravindra Shinde, Bryan M. Wong
Abstract
Per- and polyfluoroalkyl substances (PFASs) are synthetic chemicals that are harmful to both the environment and human health. Using self-interaction-corrected Born-Oppenheimer molecular dynamics simulations, we provide the first real-time assessment of PFAS degradation in the presence of excess electrons. In particular, we show that the initial phase of the degradation involves the transformation of an alkane-type C-C bond into an alkene-type C[double bond, length as m-dash]C bond in the PFAS molecule, which is initiated by the trans elimination of fluorine atoms bonded to these adjacent carbon atoms.
Topics & Concepts
Degradation (telecommunications)ChemistryAlkeneMoleculeMolecular dynamicsFluorineChemical physicsCarbon fibersAlkanePhotochemistryComputational chemistryMaterials scienceOrganic chemistryHydrocarbonComputer scienceCatalysisComposite materialTelecommunicationsComposite numberPer- and polyfluoroalkyl substances researchAtmospheric chemistry and aerosolsCarbon Dioxide Capture Technologies