期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 120, 期 20, 页码 -出版社
WILEY
DOI: 10.1002/qua.26350
关键词
adsorption; heterogeneous chemistry; prenucleation; secondary organic aerosol; surface
类别
资金
- National Science Foundation [CHE-1229354, CHE-1662030, CHE-1721511, CHE-1903871]
- Schupf Scholar Program
- Barry M. Goldwater Scholarship
- Arnold and Mabel Beckman Foundation Beckman Scholar Award
- NSF Center for Aerosol Impacts on Chemistry of the Environment (CAICE) [DBI-1828508, CHE-1801971]
Aerosols significantly influence atmospheric processes such as cloud nucleation, heterogeneous chemistry, and heavy-metal transport in the troposphere. The chemical and physical complexity of atmospheric aerosols results in large uncertainties in their climate and health effects. In this article, we review recent advances in scientific understanding of aerosol processes achieved by the application of quantum chemical calculations. In particular, we emphasize recent work in two areas: new particle formation and heterogeneous processes. Details in quantum chemical methods are provided, elaborating on computational models for prenucleation, secondary organic aerosol formation, and aerosol interface phenomena. Modeling of relative humidity effects, aerosol surfaces, and chemical kinetics of reaction pathways is discussed. Because of their relevance, quantum chemical calculations and field and laboratory experiments are compared. In addition to describing the atmospheric relevance of the computational models, this article also presents future challenges in quantum chemical calculations applied to aerosols.
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