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PCMT article covers ACS Earth and Space Chemistry

by Johanna Leclercq - published on


An article published by researchers at PhLAM and IMT Lille Douai SAGE is on the cover of theEarth and Space Chemistry de l’ American Chemical Society.


The particles emitted by biomass fires or from anthropogenic activities contain a significant proportion of organic compounds and in particular carboxylic acids. In this study, the authors model the formation of nanometric aerosol particles of C5H10O2 and glutaric acid (C5H8O4) at the molecular level. Simulations were conducted at room temperature at different moisture levels.

The results of the study show that aggregates of glutaric acid are more dense than those composed of valeric acid. Although water molecules enter the aggregates as moisture increases, a significant fraction stays on the surface. The surface analysis of the aggregates by the "Connolly" method shows a saturation of the hydrogen atoms, resulting in non-availability of these bonds for dry and wet particles. These atomic distributions could have consequences on the reactivity of these particles with gas phase oxidants and trace gas adsorption.


Reference :
Classical Molecular Dynamics Study of Small-Chain Carboxylic Acid Aerosol Particles
Antoine Roose, Céline Toubin, Sebastien Dusanter, Véronique Riffault, and Denis Duflot
ACS Earth Space Chem., 2019, 3 (3), pp 380-389
DOI: 10.1021 / acsearthspacechem.8b00172

View online : https://pubs.acs.org/doi/10.1021/ac...