Title :

Toward a molecular level understanding of heterogeneous processes at atmospheric aerosol surfaces

Author(s) :

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

2022-05-20

English keyword(s) :

Air-water interface
aerosols
molecular modeling
heterogeneous reactivity
physical chemistry.

HAL domain(s) :

Physique [physics]
Chimie/Chimie théorique et/ou physique

English abstract : [en]

Air-water interfaces are ubiquitous in nature, characterized by various forms including the surfaces of oceans, lakes, and atmospheric aqueous aerosols. The aerosol droplets, in particular, are strongly implicatedin ...
Show more >Air-water interfaces are ubiquitous in nature, characterized by various forms including the surfaces of oceans, lakes, and atmospheric aqueous aerosols. The aerosol droplets, in particular, are strongly implicatedin atmospheric chemistry, climate, and human health1. However, treating well-characterized aerosol droplets is an experimental challenge. This opens the opportunity for computer simulations and modeling of these complex structures. Modeling uptake and heterogeneous reactions at the molecular level provides valuable information to better understand how surface structure and functions affect the interfacial chemistry with a class of highly oxidizing gases2. These studies will provide a more complete description of atmospheric chemistry and help to more accurately predict the properties of aerosols and the environmental impact of interfacial oxidation. In this work, a methodology based on a mixed quantum and classical approach3 (static QM/MM) has been established to treat explicit heterogeneous reactions at aerosolsurfaces, which will be generated based on classical molecular dynamics simulations4,5.Keywords: References:1. Arias PA, Bellouin N, Coppola E, et al. Climate Change 2021: The Physical Science Basis. 2021.2. C. Chapleski R, Zhang Y, Troya D, R. Morris. J. Chem Soc Rev. 45(13), 3731-3746, 2016.3. Groenhof G. Methods Mol Biol. 924, 43-66, 2013.4. Ma X, Chakraborty P, Henz BJ, Zachariah MR. Phys Chem Chem Phys. 13(20), 9374, 2011.5. Roose A, Toubin C, Dusanter S, Riffault V, Duflot D. ACS Earth Space Chem. 2019.Show 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