Article (Scientific journals)
Miniaturized Ozonolysis Flow Platform for Expeditious Sulfur Mustard Warfare Simulant Neutralization
Boddaert, Maxime; Bianchi, Pauline; Silva Brenes, Diana Vanessa et al.
2023In Green Chemistry
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Keywords :
DFT; Continuous flow; Chemical Warfare Agents; Ozonolysis
Abstract :
[en] This communication introduces a highly efficient, safe and sustainable flow protocol for the oxidative neutralization of sulfurbased Chemical Warfare Agent simulants using ozone. The methodology employs preliminary in silico mechanistic studies and chemical analogy studies with DFT to scout reaction profiles and kinetics. It unveils crucial parameters that guide selectivity and prevent the formation of undesirable overoxidized by-products. This computational foundation is seamlessly translated into real-world neutralization experiments conducted under flow conditions, yielding remarkably swift neutralization rates under mild conditions. Full oxidative neutralization of CWA simulants with ozone is achieved within a second, without the need for additives or catalysts, in an EtOH/water mixture. This convergence of computational insights and experimental validation provides a promising avenue toward new neutralization protocols, foreseeing transformative possibilities with low waste generation and high safety.
Research center :
Center for Integrated Technology and Organic Synthesis (CiTOS)
MolSys - Molecular Systems - ULiège [BE]
Consortium des Équipements de Calcul Intensif (CÉCI)
Disciplines :
Chemistry
Author, co-author :
Boddaert, Maxime  ;  Université de Liège - ULiège > Molecular Systems (MolSys)
Bianchi, Pauline   ;  Université de Liège - ULiège > Département de chimie (sciences) > Center for Integrated Technology and Organic Synthesis
Silva Brenes, Diana Vanessa ;  Université de Liège - ULiège > Département de chimie (sciences) > Center for Integrated Technology and Organic Synthesis
Musina, Ancuta
Winter, Marc
Roth, Philippe
Renard, Pierre-Yves
Legros, Julien
Monbaliu, Jean-Christophe  ;  Université de Liège - ULiège > Molecular Systems (MolSys)
 These authors have contributed equally to this work.
Language :
English
Title :
Miniaturized Ozonolysis Flow Platform for Expeditious Sulfur Mustard Warfare Simulant Neutralization
Publication date :
2023
Journal title :
Green Chemistry
ISSN :
1463-9262
eISSN :
1463-9270
Publisher :
Royal Society of Chemistry (RSC)
Peer reviewed :
Peer Reviewed verified by ORBi
Tags :
CÉCI : Consortium des Équipements de Calcul Intensif
Funders :
F.R.S.-FNRS - Fonds de la Recherche Scientifique [BE]
Available on ORBi :
since 22 October 2023

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