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Particle formation and surface processes on atmospheric aerosols: A review of applied quantum chemical calculations
Author(s) -
Leonardi Angelina,
Ricker Heather M.,
Gale Ariel G.,
Ball Benjamin T.,
Odbadrakh Tuguldur T.,
Shields George C.,
Navea Juan G.
Publication year - 2020
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26350
Subject(s) - aerosol , troposphere , atmospheric chemistry , particle (ecology) , nucleation , quantum chemical , chemical process , chemistry , chemical reaction , quantum chemistry , atmospheric sciences , chemical physics , meteorology , physics , molecule , ozone , biochemistry , oceanography , supramolecular chemistry , organic chemistry , geology
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.