Reaction of Maleic Acid with Ozone at the Aqueous Interface

Abouhaidar, Rawan; Duflot, Denis; Toubin, Céline

Document type :

Autre communication scientifique (congrès sans actes - poster - séminaire...): Communication dans un congrès avec actes

Title :

Reaction of Maleic Acid with Ozone at the Aqueous Interface

Author(s) :

Abouhaidar, Rawan [Orateur]
Physico-Chimie Moléculaire Théorique [PCMT]
Duflot, Denis [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Toubin, Céline [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]

Conference title :

Molecular-Level Understanding of Atmospheric Aerosols

City :

Cargèse

Country :

France

Start date of the conference :

2024-04-01

Publication date :

2024-04-01

HAL domain(s) :

Chimie/Chimie théorique et/ou physique
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]

English abstract : [en]

The ozonolysis of unsaturated hydrocarbons holds significant importance for the atmosphere because it results in the generation of diverse oxygen-containing compounds like aldehydes, ketones, and carboxylic acids. The ...
Show more >The ozonolysis of unsaturated hydrocarbons holds significant importance for the atmosphere because it results in the generation of diverse oxygen-containing compounds like aldehydes, ketones, and carboxylic acids. The resulting Criegee intermediates (CIs) contribute to the creation of secondary organic aerosols (SOAs) through subsequent reactions with trace chemicals. Herein, we have investigated the multiphase ozonolysis reaction in a water droplet containing maleic acid (MA) using classical and quantum theoretical methods (QM/QM’). The relative occurrence of interfacial and bulk reactions is dependent on the bulk affinity of O<sub>3</sub> andthe interfacial affinity of reacting MA, which is predominantly found in the bulk phase. Then, the kinetics of the initial step in different environments leading to the formation of the primaryozonide compound (POZ) have been evaluated. The results [1] reveal that the presence ofwater molecules enhances the initial reaction step compared to the gas phase, with asignificantly larger rate coefficient in the bulk phase than at the interface. Furthermore, AbInitio Molecular Dynamics simulations were employed to delve into the formation of the POZand its subsequent breaking into CIs within a water cluster. The current approach providesinsights into how the environment influences the complex kinetics and dynamics of thesereactions.<br>Ref: [1] R. AbouHaidar, D. Duflot & C. Toubin (2023) Aerosol Science and Technology, 2023.DOI: 10.1080/02786826.2023.2286341Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

ANR Project :

Physiques et Chimie de l'Environnement Atmosphérique

Collections :

Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) - UMR 8523

Source :

Harvested from HAL

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