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New Mechanistic Insight into the Reaction of Organic Acids with SO3 at the Air-Water Interface.

08:00 EDT 13th April 2019 | BioPortfolio

Summary of "New Mechanistic Insight into the Reaction of Organic Acids with SO3 at the Air-Water Interface."

The gas-phase reaction of organic acids with SO3 has been recognized as essential in promoting aerosol particle formation. However, this reaction at the air-water interface is poorly understood. Herein, we performed systematic Born-Oppenheimer molecular dynamics (BOMD) simulations to study the reaction of various organic acids with SO3 on the surface of a water droplet. The results show that at the air-water interface, the organic acid-SO3 reaction follows a distinctly different mechanism than that in the gas phase. At the interface, the reaction occurs on the picosecond scale, within which the ion pairs of sulphuric-carboxylic anhydride and hydronium form. This distinct reaction mechanism at the aqueous surface has important atmospheric implications, e.g., promoting water condensation, uptaking atmospheric condesation species, and incorporating "SO42-" into organic species in aerosol particles. Therefore, the reaction acts as another path towards aerosol formation under humid conditions.

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This article was published in the following journal.

Name: Angewandte Chemie (International ed. in English)
ISSN: 1521-3773
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