Real-time degradation dynamics of hydrated per- and polyfluoroalkyl substances (PFASs) in the presence of excess electrons

Literature Information

Publication Date 2020-01-22
DOI 10.1039/C9CP06797C
Impact Factor 3.676
Authors

Sharma S. R. K. C. Yamijala, Ravindra Shinde, Bryan M. Wong


View Original

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 CC bond in the PFAS molecule, which is initiated by the trans elimination of fluorine atoms bonded to these adjacent carbon atoms.

Related Literature

Tailored monolith supports for improved ultra-low temperature water-gas shift reaction

Raquel Portela, Patrick Wolf, Jakob M. Marinkovic, Ana Serrano-Lotina, Anders Riisager, Marco Haumann

2021-08-03 Paper

DOI: 10.1039/D1RE00226K

Selective separation of amines from continuous processes using automated pH controlled extraction

Luke A. Power, Adam D. Clayton, William R. Reynolds, David R. J. Hose, Caroline Ainsworth, Thomas W. Chamberlain, Bao N. Nguyen, Richard A. Bourne, Nikil Kapur, A. John Blacker

2021-08-25 Communication

DOI: 10.1039/D1RE00205H

Effect of DMSO on the catalytical production of 2,5-bis(hydoxymethyl)furan from 5-hydroxymethylfurfural over Ni/SiO2 catalysts

Houman Ojagh, Abdenour Achour, Phuoc Hoang Ho, Diana Bernin, Derek Creaser, Oleg Pajalic, Johan Holmberg, Louise Olsson

2021-10-13 Paper

DOI: 10.1039/D1RE00255D

Back cover

Front/Back Matter

DOI: 10.1039/C001644F

Hydroamination of ethylene with NH3 induced by non-thermal atmospheric plasma

Julien Dieu, François Jérôme, Catherine Batiot-Dupeyrat

2021-11-02 Communication

DOI: 10.1039/D1RE00407G

Naphtha catalytic cracking to olefins over zirconia–titania catalyst

Emad N. Shafei, Mohammed Z. Albahar, Mohammad F. Aljishi, Ali N. Aljishi, Ali S. Alnasir, Hameed H. Al-Badairy, Mohammed A. Sanhoob

2021-09-27 Paper

DOI: 10.1039/D1RE00290B

Selective surface functionalization of polystyrene by inner-shell monochromatic irradiation and oxygen exposure

Daniel Eduardo Weibel, Felipe Kessler, Gunar Vingre da Silva Mota

2010-02-08 Paper

DOI: 10.1039/B9PY00342H

Inside front cover

2021-07-27 Cover

DOI: 10.1039/D1RE90033A

Concentric annular liquid–liquid phase separation for flow chemistry and continuous processing

Bin Feng, Heather O'Connor, Denis Dowling, Geoff Gibson, Kevin P. Girard

2021-06-24 Paper

DOI: 10.1039/D1RE00119A

Dispersion nitroxide mediated polymerization of methyl methacrylate in supercritical carbon dioxide using in situ formed stabilizers

Bruno Grignard, Trang Phan, Denis Bertin, Didier Gigmes, Christine Jérôme, Christophe Detrembleur

2010-04-13 Communication

DOI: 10.1039/C0PY00066C

You might also like

Compound Q&A

What precautions should be taken when handling lithium chloride hydrate (1:1:1) (CAS: 16712-20-2)?

When handling lithium chloride hydrate (1:1:1) (CAS: 16712-20-2), it is importan...

16712-20-2Lithium chloride hyd...
Compound Q&A

Is 4-(4H-1,2,4-Triazol-4-yl)piperidine (CAS: 690261-92-8) safe?

4-(4H-1,2,4-Triazol-4-yl)piperidine is generally considered safe for use in phar...

690261-92-84-(4H-1,2,4-Triazol-...
Compound Q&A

How should waste containing 1,3-Thiazole-2-carboxamide (CAS: 16733-85-0) be handled?

Waste containing 1,3-Thiazole-2-carboxamide (CAS: 16733-85-0) should be collecte...

16733-85-01,3-Thiazole-2-carbo...
Compound Q&A

What regulatory guidelines apply to 5-(Difluoromethyl)-2-fluorobenzonitrile (CAS: 934175-58-3)?

5-(Difluoromethyl)-2-fluorobenzonitrile (CAS: 934175-58-3) is subject to regulat...

934175-58-35-(Difluoromethyl)-2...
Compound Q&A

How is Methyl 3-acetamido-2-thiophenecarboxylate (CAS: 22288-79-5) typically synthesized?

Methyl 3-acetamido-2-thiophenecarboxylate can be synthesized by the reaction of ...

22288-79-5Methyl 3-acetamido-2...
Compound Q&A

What is 4-Isoquinolinecarbonitrile (CAS: 34846-65-6)?

4-Isoquinolinecarbonitrile is a chemical compound with the CAS number 34846-65-6...

34846-65-64-Isoquinolinecarbon...
Compound Q&A

How should Methyl 1H-1,2,3-triazole-4-carboxylate (CAS: 877309-59-6) be stored?

Store Methyl 1H-1,2,3-triazole-4-carboxylate (CAS: 877309-59-6) in a cool, dry p...

877309-59-6Methyl 1H-1,2,3-tria...
Compound Q&A

What regulatory guidelines apply to 6-Bromo[1,3]thiazolo[5,4-b]pyridin-2-amine (CAS: 1160791-13-8)?

6-Bromo[1,3]thiazolo[5,4-b]pyridin-2-amine (CAS: 1160791-13-8) is subject to the...

1160791-13-86-Bromo[1,3]thiazolo...
Compound Q&A

Is (2S,3S)-2-Ammonio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate (CAS: 23651-95-8) safe?

(2S,3S)-2-Ammonio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate (CAS: 23651-95-8) ...

23651-95-8(2S,3S)-2-Ammonio-3-...
Compound Q&A

What are the physical and chemical properties of 7-bromo-3-methyl-3,4-dihydroquinazolin-4-one (CAS: 1293987-84-4)?

7-Bromo-3-methyl-3,4-dihydroquinazolin-4-one is a solid with a crystalline form....

1293987-84-47-bromo-3-methyl-3,4...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.