Article (Journal or Newsletter)
Faculty Scholarship, Student Scholarship
Aerosols significantly influence atmospheric processes such as cloud nucleation, het- erogeneous 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 for- mation and heterogeneous processes. Details in quantum chemical methods are pro- vided, 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.
Shields, George C.; Gale, Ariel; Ball, Tyler; Odbadrakh, Tuguldur T.; Leonardi, Angelini; Ricker, Heather M.; and Navea, Juan G., "Particle formation and surface processes on atmospheric aerosols: a review of applied quantum chemical calculations" (2020). Chemistry Publications. 3.