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Electrochemical Oxidation of UV Filters: A First-Principles Molecular Dynamics Study

Publikation: Beitrag in FachzeitschriftArtikelForschungPeer-Review

Autorschaft

  • Luis Álvarez
  • Irmgard Frank

Details

OriginalspracheEnglisch
Aufsatznummere202402924
Seitenumfang7
FachzeitschriftChemistry - a European journal
Jahrgang30
Ausgabenummer71
Frühes Online-Datum1 Okt. 2024
PublikationsstatusVeröffentlicht - 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

Zitieren

Electrochemical Oxidation of UV Filters: A First-Principles Molecular Dynamics Study. / Álvarez, Luis; Frank, Irmgard.
in: Chemistry - a European journal, Jahrgang 30, Nr. 71, e202402924, 18.12.2024.

Publikation: Beitrag in FachzeitschriftArtikelForschungPeer-Review

Álvarez L, Frank I. Electrochemical Oxidation of UV Filters: A First-Principles Molecular Dynamics Study. Chemistry - a European journal. 2024 Dez 18;30(71):e202402924. Epub 2024 Okt 1. doi: 10.1002/chem.202402924
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