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Real-time degradation dynamics of hydrated per- and polyfluoroalkyl substances (PFASs) in the presence of excess electrons.
Yamijala, Sharma S R K C; Shinde, Ravindra; Wong, Bryan M.
Afiliación
  • Yamijala SSRKC; Department of Chemical & Environmental Engineering, Materials Science & Engineering Program, and Department of Physics & Astronomy, University of California, Riverside, CA 92521, USA. bryan.wong@ucr.edu.
Phys Chem Chem Phys ; 22(13): 6804-6808, 2020 Apr 07.
Article en En | MEDLINE | ID: mdl-31989122
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.

Texto completo: 1 Bases de datos: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Asunto de la revista: BIOFISICA / QUIMICA Año: 2020 Tipo del documento: Article País de afiliación: Estados Unidos

Texto completo: 1 Bases de datos: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Asunto de la revista: BIOFISICA / QUIMICA Año: 2020 Tipo del documento: Article País de afiliación: Estados Unidos