Theoretical study of primary ozonolysis in oleic acid aerosol phase
Résumé
In the Earth atmosphere, the chemical and structural processing of each reaction steps influence the overall outcome of the products and understanding of each step requires vigorous investigation molecular level. Therefore, in this study, the formation of the primary ozonide generated by the attack of the bond of oleic acid is studied in gas and aerosol phases using ab initio, density functional and classical modelling approaches. The presence of water is also considered. Reaction rates are obtained using variational transition state theory including tunnelling effect. For surface processes, both Eley-Rideal and Langmuir-Hinshelwood mechanisms are considered. The results are compared to available experimental obtained in both laboratory and field conditions.
Mots clés
ID de Contribution: 149 Type: Contribution orale DUFLOT
Denis (Laboratoire de Physique des Lasers
Atomes et Molécules (PhLAM) -UMR M. RAJAMANI
Akilan (Laboratoire de Physique des Lasers
Atomes et Molécules (PhLAM) -UMR 8523 -Univ. Lille
F-59000 Lille
France) Mme ABOUHAIDAR
Rawan (Laboratoire de Physique des Lasers
France) M. ROOSE
Antoine (Paul Scherrer Institute
Switzerlandd) Mme TOUBIN
Céline (Laboratoire de Physique des Lasers
Atomes et Molécules (PhLAM) -UMR 8523 -Univ. Lille Mini-colloques: MC13 Effets d'environnement et de solvatation sur les processus moléculaires Classification de thématique: MC13 Effets d'environnement et de solvatation sur les processus moléculaires
France)
Mme ABOUHAIDAR
M. ROOSE
Switzerlandd)
Mme TOUBIN
Domaines
Chimie théorique et/ou physique
Origine : Fichiers produits par l'(les) auteur(s)