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Title: Effects of surface-active organic matter on carbon dioxide nucleation in atmospheric wet aerosols: A molecular dynamics study
Authors: Daskalakis, Vangelis 
Charalambous, Fevronia 
Panagiotou, Fostira 
Nearchou, Irene 
Major Field of Science: Natural Sciences
Field Category: Chemical Sciences
Keywords: Ascending air bubbles;Hexagonal ice;6-site model;Water;CO2;Growth;Equilibrium;Simulation;Kinetics;Hydrate
Issue Date: 21-Nov-2014
Source: Physical Chemistry Chemical Physics, 2014, vol. 16, no. 43, pp. 23723-23734
Volume: 16
Issue: 43
Start page: 23723
End page: 23734
Journal: Physical Chemistry Chemical Physics 
Abstract: Organic matter (OM) uptake in cloud droplets produces water-soluble secondary organic aerosols (SOA) via aqueous chemistry. These play a significant role in aerosol properties. We report the effects of OM uptake in wet aerosols, in terms of the dissolved-to-gas carbon dioxide nucleation using molecular dynamics (MD) simulations. Carbon dioxide has been implicated in the natural rainwater as well as seawater acidity. Variability of the cloud and raindrop pH is assumed in space and time, as regional emissions, local human activities and geophysical characteristics differ. Rain scavenging of inorganic SOx, NOx and NH3 plays a major role in rain acidity in terms of acid-base activity, however carbon dioxide solubility also remains a key parameter. Based on the MD simulations we propose that the presence of surface-active OM promotes the dissolved-to-gas carbon dioxide nucleation in wet aerosols, even at low temperatures, strongly decreasing carbon dioxide solubility. A discussion is made on the role of OM in controlling the pH of a cloud or raindrop, as a consequence, without involving OM ionization equilibrium. The results are compared with experimental and computational studies in the literature.
ISSN: 1463-9084
DOI: 10.1039/c4cp03580a
Rights: © Royal Society of Chemistry
Type: Article
Affiliation : Cyprus University of Technology 
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