Kinetics study of heterogeneous reactions ...
Document type :
Autre communication scientifique (congrès sans actes - poster - séminaire...)
Title :
Kinetics study of heterogeneous reactions of ozone and sulfur dioxide on oleic acid clusters using a QM/MM approach
Author(s) :
Rajamani, Akilan []
Physico-Chimie Moléculaire Théorique [PCMT]
Roose, Antoine [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Duflot, Denis [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Toubin, Céline [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Physico-Chimie Moléculaire Théorique [PCMT]
Roose, Antoine [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Duflot, Denis [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Toubin, Céline [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Conference title :
Workshop Molecular Understanding of Atmospheric Aerosols
City :
Lake Arrowhead, CA
Country :
Etats-Unis d'Amérique
Start date of the conference :
2022-05-15
HAL domain(s) :
Physique [physics]
Chimie
Chimie/Chimie théorique et/ou physique
Chimie
Chimie/Chimie théorique et/ou physique
English abstract : [en]
Heterogeneous reactions are potentially important in atmospheric science since these reactions can affect the transformation of gas pollutants and properties of particles in the atmosphere [1]. In this study, reaction ...
Show more >Heterogeneous reactions are potentially important in atmospheric science since these reactions can affect the transformation of gas pollutants and properties of particles in the atmosphere [1]. In this study, reaction mechanisms and reaction kinetics of Oleic acid aerosols with Ozone (O<sub>3</sub>) and sulfur dioxide (SO<sub>2</sub>) are extensively studied by Quantum mechanics/Molecular Mechanics (QM/MM) approach [2]. Reaction rates are computed within the frame work of Polyrate [3]. Oleic acid is a long chain monounsaturated fatty acid widely found in atmosphere [4]. Similarly, O<sub>3</sub> and SO<sub>2</sub> are pollutants abundant in urban areas with O<sub>3</sub> expected to be more reactive than the latter [5]. An oleic acid nanoscale aerosol is modelled by classical molecular dynamics simulations and the reaction of O<sub>3</sub> and SO<sub>2</sub> are explored by attacking the π bond of oleic acid at the surface of the particle. The obtained rates are compared with the corresponding gas-phase reaction to quantify the influence of the surface on the kinetics.This work was supported by the CaPPA project (Chemical and Physical Properties of the Atmosphere), funded by the French National Research Agency (ANR) through the PIA (Programme d’investissement d’avenir) and by the regional council “Hauts-de-France”. The authors also thank CPER Climibio and FEDER for their financial support. Calculations were performed using HPC resources from GENCI-TGCC (Grant A0090801859 and A0100801859).Show less >
Show more >Heterogeneous reactions are potentially important in atmospheric science since these reactions can affect the transformation of gas pollutants and properties of particles in the atmosphere [1]. In this study, reaction mechanisms and reaction kinetics of Oleic acid aerosols with Ozone (O<sub>3</sub>) and sulfur dioxide (SO<sub>2</sub>) are extensively studied by Quantum mechanics/Molecular Mechanics (QM/MM) approach [2]. Reaction rates are computed within the frame work of Polyrate [3]. Oleic acid is a long chain monounsaturated fatty acid widely found in atmosphere [4]. Similarly, O<sub>3</sub> and SO<sub>2</sub> are pollutants abundant in urban areas with O<sub>3</sub> expected to be more reactive than the latter [5]. An oleic acid nanoscale aerosol is modelled by classical molecular dynamics simulations and the reaction of O<sub>3</sub> and SO<sub>2</sub> are explored by attacking the π bond of oleic acid at the surface of the particle. The obtained rates are compared with the corresponding gas-phase reaction to quantify the influence of the surface on the kinetics.This work was supported by the CaPPA project (Chemical and Physical Properties of the Atmosphere), funded by the French National Research Agency (ANR) through the PIA (Programme d’investissement d’avenir) and by the regional council “Hauts-de-France”. The authors also thank CPER Climibio and FEDER for their financial support. Calculations were performed using HPC resources from GENCI-TGCC (Grant A0090801859 and A0100801859).Show less >
Language :
Anglais
Peer reviewed article :
Oui
Audience :
Internationale
Popular science :
Non
ANR Project :
Source :