Title :

Molecular Dynamics Simulation of Freezing of Aqueous Alcohol Surfaces: Investigating the Isomer Effect

Author(s) :

Abouhaidar, Rawan [Orateur]
Physico-Chimie Moléculaire Théorique [PCMT]
Duflot, Denis [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Wyslouzil, Barbara [Auteur]
The Ohio State University [Columbus] [OSU]
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]

Surface Active Organic Compounds (SAOCs) are preferentially adsorbed at the surface and are more exposed to incoming radicals and gaseous compounds. Significant research efforts have conducted to understand the role of ...
Show more >Surface Active Organic Compounds (SAOCs) are preferentially adsorbed at the surface and are more exposed to incoming radicals and gaseous compounds. Significant research efforts have conducted to understand the role of these molecules in atmospheric processes, such as the formation of cloud condensation nuclei. However, less attention has been given to the impact of SAOCs on freezing processes. The present study is motivated by nanodroplet freezing experiments [1,2] that were best understood by considering the partitioning of these alcohols between the surface and the bulk. Here, classical molecular dynamics simulations have been performed to investigate the surface behavior of linear and branched alcohol isomers with different chain lengths, specifically 1-pentanol and 3-hexanol, and their impact on freezing. The results reveal a reduction in surface tension caused by the presence of the alcohol molecules at the interface. Moreover, as temperature decreases by approximately 50 K (283K to 192K), surface tension increases and the solubility of both 3-hexanol and 1-pentanol increases. The present approach provides insights into how the molecular arrangement of different alcohol species within the interfacial zone affects freezing and ice formation.<br>[1] Sun, T.; Ben-Amotz, D.; Wyslouzil, B. E. Phys. Chem. Chem. Phys. 2021, 23 (16), 9991–10005. https://doi.org/10.1039/D0CP06131J.<br>[2] Sun, T.; Wyslouzil, B. E. J. Phys. Chem. B 2021, 125 (44), 12329–12343. https://doi.org/10.1021/acs.jpcb.1c06188.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