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Real-Time Degradation Dynamics of Hydrated Perfluoroalkyl Substances (PFASs) in the Presence of Excess Electrons

preprint
submitted on 17.01.2020 and posted on 20.01.2020 by Sharma Yamijala, Ravindra Shinde, Bryan Wong
Perfluoroalkyl 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=C bond in the PFAS molecule, which is initiated by the trans elimination of fluorine atoms bonded to these adjacent carbon atoms.

Funding

Department of Energy, Office of Science, Award No. DE-SC0016269

National Science Foundation, Grant No. CHE-1808242.

History

Email Address of Submitting Author

bryan.wong@ucr.edu

Institution

University of California-Riverside

Country

United States

ORCID For Submitting Author

0000-0002-3477-8043

Declaration of Conflict of Interest

no conflict of interest

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