期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 58, 期 25, 页码 8351-8355出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201900534
关键词
aerosols; air-water interface; molecular dynamics; organic acids; SO3
资金
- National Science Foundation [CHE-1500217]
- Beijing Advanced Innovation Center for Soft Matter Science Engineering
- Chinese National Natural Science Foundation [21373025]
- University of Nebraska Holland Computing Center
The gas-phase reaction of organic acids with SO3 has been recognized as essential in promoting aerosol-particle formation. However, at the air-water interface, this reaction is much less understood. We performed systematic Born-Oppenheimer molecular dynamics (BOMD) simulations to study the reaction of various organic acids with SO3 on a water droplet. The results show that with the involvement of interfacial water molecules, organic acids can react with SO3 and form the ion pair of sulfuric-carboxylic anhydride and hydronium. This mechanism is in contrast to the gas-phase reaction mechanisms in which the organic acid either serves as a catalyst for the reaction between SO3 and H2O or reacts with SO3 directly. The distinct reaction at the water surface has important atmospheric implications, for example, promoting water condensation, uptaking atmospheric condesation species, and incorporating SO42- into organic species in aerosol particles. Therefore, this reaction, typically occurring within a few picoseconds, provides another pathway towards aerosol formation.
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