Details
Originalsprache | Englisch |
---|---|
Aufsatznummer | e202402924 |
Seitenumfang | 7 |
Fachzeitschrift | Chemistry - a European journal |
Jahrgang | 30 |
Ausgabenummer | 71 |
Frühes Online-Datum | 1 Okt. 2024 |
Publikationsstatus | Veröffentlicht - 18 Dez. 2024 |
Abstract
A theoretical model is proposed to study the oxidation mechanisms of the organic UV filters BP3 and BP4 during electrochemical water treatment utilizing Car-Parrinello molecular dynamics. Factors such as the amount of solvent to be included and how to design the system with the least possible intervention are discussed. The proposed model consist of the optimization of the geometries by density functional theory methods, the equilibration of the structure immersed in a water box, the inclusion of the reactive species, and the analysis of the reaction energies of each reaction pathway. The ab-initio molecular dynamics simulations lead to several products, and some trends can be identified, in accordance with the well-known reactivity rules of organic chemistry. The products proposed in this work are intermediates in longer oxidative pathways.
ASJC Scopus Sachgebiete
- Chemische Verfahrenstechnik (insg.)
- Katalyse
- Chemie (insg.)
- Allgemeine Chemie
- Chemie (insg.)
- Organische Chemie
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in: Chemistry - a European journal, Jahrgang 30, Nr. 71, e202402924, 18.12.2024.
Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review
}
TY - JOUR
T1 - Electrochemical Oxidation of UV Filters
T2 - A First-Principles Molecular Dynamics Study
AU - Álvarez, Luis
AU - Frank, Irmgard
N1 - Publisher Copyright: © 2024 The Author(s). Chemistry - A European Journal published by Wiley-VCH GmbH.
PY - 2024/12/18
Y1 - 2024/12/18
N2 - A theoretical model is proposed to study the oxidation mechanisms of the organic UV filters BP3 and BP4 during electrochemical water treatment utilizing Car-Parrinello molecular dynamics. Factors such as the amount of solvent to be included and how to design the system with the least possible intervention are discussed. The proposed model consist of the optimization of the geometries by density functional theory methods, the equilibration of the structure immersed in a water box, the inclusion of the reactive species, and the analysis of the reaction energies of each reaction pathway. The ab-initio molecular dynamics simulations lead to several products, and some trends can be identified, in accordance with the well-known reactivity rules of organic chemistry. The products proposed in this work are intermediates in longer oxidative pathways.
AB - A theoretical model is proposed to study the oxidation mechanisms of the organic UV filters BP3 and BP4 during electrochemical water treatment utilizing Car-Parrinello molecular dynamics. Factors such as the amount of solvent to be included and how to design the system with the least possible intervention are discussed. The proposed model consist of the optimization of the geometries by density functional theory methods, the equilibration of the structure immersed in a water box, the inclusion of the reactive species, and the analysis of the reaction energies of each reaction pathway. The ab-initio molecular dynamics simulations lead to several products, and some trends can be identified, in accordance with the well-known reactivity rules of organic chemistry. The products proposed in this work are intermediates in longer oxidative pathways.
KW - ab initio molecular dynamics
KW - Car-Parrinello molecular dynamics
KW - electrochemistry
KW - ultraviolet filters
KW - wastewater treatment
UR - http://www.scopus.com/inward/record.url?scp=85209071837&partnerID=8YFLogxK
U2 - 10.1002/chem.202402924
DO - 10.1002/chem.202402924
M3 - Article
AN - SCOPUS:85209071837
VL - 30
JO - Chemistry - a European journal
JF - Chemistry - a European journal
SN - 0947-6539
IS - 71
M1 - e202402924
ER -